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/test-704c0734/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-704c0734/inputs/seq.fa: 1
curr_seq: _AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG
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 100 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: 505
n_atoms_counter: 505
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((..............((((...))))(((((........)))))..(((...)))))))....(((((.............)))))..._
nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 41, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 40, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 39, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 38, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 37, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 59, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 11, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 10, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 9, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 8, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 78, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 75, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/test-704c0734/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-704c0734/inputs/seq.fa: 1
curr_seq: _AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG
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 100 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: 505
n_atoms_counter: 505
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((..............((((...))))(((((........)))))..(((...)))))))....(((((.............)))))..._
nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 41, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 40, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 39, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 38, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 37, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 59, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 11, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 10, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 9, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 8, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 78, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 75, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/test-704c0734/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-704c0734/inputs/seq.fa: 1
curr_seq: _AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG
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 100 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: 505
n_atoms_counter: 505
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((..............((((...))))(((((........)))))..(((...)))))))....(((((.............)))))..._
nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 41, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 40, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 39, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 38, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 37, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 59, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 11, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 10, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 9, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 8, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 78, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 75, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/test-704c0734/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-704c0734/inputs/seq.fa: 1
curr_seq: _AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG
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 100 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: 505
n_atoms_counter: 505
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((..............((((...))))(((((........)))))..(((...)))))))....(((((.............)))))..._
nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 41, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 40, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 39, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 38, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 37, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 59, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 11, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 10, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 9, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 8, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 78, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 75, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/test-704c0734/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-704c0734/inputs/seq.fa: 1
curr_seq: _AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG
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 100 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: 505
n_atoms_counter: 505
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((..............((((...))))(((((........)))))..(((...)))))))....(((((.............)))))..._
nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 41, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 40, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 39, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 38, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 37, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 59, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 11, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 10, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 9, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 8, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 78, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 75, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/test-704c0734/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-704c0734/inputs/seq.fa: 1
curr_seq: _AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG
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 100 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: 505
n_atoms_counter: 505
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((..............((((...))))(((((........)))))..(((...)))))))....(((((.............)))))..._
nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 41, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 40, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 39, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 38, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 37, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 59, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 11, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 10, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 9, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 8, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 78, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 75, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/test-704c0734/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-704c0734/inputs/seq.fa: 1
curr_seq: _AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG
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 100 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: 505
n_atoms_counter: 505
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((..............((((...))))(((((........)))))..(((...)))))))....(((((.............)))))..._
nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 41, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 40, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 39, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 38, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 37, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 59, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 11, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 10, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 9, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 8, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 78, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 75, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/test-704c0734/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-704c0734/inputs/seq.fa: 1
curr_seq: _AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG
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 100 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: 505
n_atoms_counter: 505
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((..............((((...))))(((((........)))))..(((...)))))))....(((((.............)))))..._
nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 41, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 40, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 39, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 38, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 37, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 59, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 11, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 10, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 9, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 8, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 78, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 75, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/test-704c0734/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-704c0734/inputs/seq.fa: 1
curr_seq: _AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG
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 100 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: 505
n_atoms_counter: 505
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((..............((((...))))(((((........)))))..(((...)))))))....(((((.............)))))..._
nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 41, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 40, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 39, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 38, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 37, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 59, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 11, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 10, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 9, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 8, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 78, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 75, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/test-704c0734/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-704c0734/inputs/seq.fa: 1
curr_seq: _AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AUGGAGGACGCCAAGAACAUCAAGAAGGGCCCCGCCCCCUUCUACCCCCUGGAGGACGGCACCGCCGGCGAGCAGCUGCACAAGGCCAUGAAGCGGUACG
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 100 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: 505
n_atoms_counter: 505
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _........((((..............((((...))))(((((........)))))..(((...)))))))....(((((.............)))))..._
nucl1: 29, chain1: 0, <---> nucl2: 33, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 33
nucl1: 28, chain1: 0, <---> nucl2: 34, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 34
nucl1: 27, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 26, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 41, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 40, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 39, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 38, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 37, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 59, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 58, chain1: 0, <---> nucl2: 64, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 64
nucl1: 57, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 11, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 10, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 9, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 8, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 78, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 75, chain1: 0, <---> nucl2: 95, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 95
nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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: 833.072978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 833.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912296 (E_RNA)
where:
Base-Base interactions energy: -19.466
where: short stacking energy: -19.466
Base-Backbone interact. energy: -0.000
local terms energy: -389.446403
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -83.987
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 1241.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 833.072978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 833.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912296 (E_RNA)
where:
Base-Base interactions energy: -19.466
where: short stacking energy: -19.466
Base-Backbone interact. energy: -0.000
local terms energy: -389.446403
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -83.987
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 1241.985 (S_DIST_RNA)
chem. 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: 833.072978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 833.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912296 (E_RNA)
where:
Base-Base interactions energy: -19.466
where: short stacking energy: -19.466
Base-Backbone interact. energy: -0.000
local terms energy: -389.446403
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -83.987
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 1241.985 (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: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 833.072978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 833.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912296 (E_RNA)
where:
Base-Base interactions energy: -19.466
where: short stacking energy: -19.466
Base-Backbone interact. energy: -0.000
local terms energy: -389.446403
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -83.987
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 1241.985 (S_DIST_RNA)
chem. 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: 833.072978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 833.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912296 (E_RNA)
where:
Base-Base interactions energy: -19.466
where: short stacking energy: -19.466
Base-Backbone interact. energy: -0.000
local terms energy: -389.446403
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -83.987
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 1241.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 833.072978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 833.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912296 (E_RNA)
where:
Base-Base interactions energy: -19.466
where: short stacking energy: -19.466
Base-Backbone interact. energy: -0.000
local terms energy: -389.446403
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -83.987
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 1241.985 (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: 1
Temperature: 1.200000
Total energy: 833.072978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 833.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912296 (E_RNA)
where:
Base-Base interactions energy: -19.466
where: short stacking energy: -19.466
Base-Backbone interact. energy: -0.000
local terms energy: -389.446403
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -83.987
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 1241.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 833.072978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 833.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912296 (E_RNA)
where:
Base-Base interactions energy: -19.466
where: short stacking energy: -19.466
Base-Backbone interact. energy: -0.000
local terms energy: -389.446403
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -83.987
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 1241.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 833.072978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 833.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912296 (E_RNA)
where:
Base-Base interactions energy: -19.466
where: short stacking energy: -19.466
Base-Backbone interact. energy: -0.000
local terms energy: -389.446403
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -83.987
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 1241.985 (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: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 833.072978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 833.072978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.912296 (E_RNA)
where:
Base-Base interactions energy: -19.466
where: short stacking energy: -19.466
Base-Backbone interact. energy: -0.000
local terms energy: -389.446403
where:
bonds (distance) C4'-P energy: -97.158
bonds (distance) P-C4' energy: -90.360
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -83.987
tors. eta vs tors. theta energy: -44.519
Dist. restrs. and SS energy: 1241.985 (S_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: -767.368899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.368899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.201478 (E_RNA)
where:
Base-Base interactions energy: -495.014
where: short stacking energy: -236.976
Base-Backbone interact. energy: 0.691
local terms energy: -282.878255
where:
bonds (distance) C4'-P energy: -59.037
bonds (distance) P-C4' energy: -58.897
flat angles C4'-P-C4' energy: -71.166
flat angles P-C4'-P energy: -44.343
tors. eta vs tors. theta energy: -49.435
Dist. restrs. and SS energy: 9.833 (S_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: -681.080370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.080370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.063825 (E_RNA)
where:
Base-Base interactions energy: -423.224
where: short stacking energy: -207.180
Base-Backbone interact. energy: 0.615
local terms energy: -262.454601
where:
bonds (distance) C4'-P energy: -69.637
bonds (distance) P-C4' energy: -66.711
flat angles C4'-P-C4' energy: -60.780
flat angles P-C4'-P energy: -38.853
tors. eta vs tors. theta energy: -26.474
Dist. restrs. and SS energy: 3.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -717.455813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.455813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.008576 (E_RNA)
where:
Base-Base interactions energy: -457.370
where: short stacking energy: -222.444
Base-Backbone interact. energy: -0.902
local terms energy: -266.737151
where:
bonds (distance) C4'-P energy: -58.197
bonds (distance) P-C4' energy: -68.127
flat angles C4'-P-C4' energy: -62.957
flat angles P-C4'-P energy: -31.297
tors. eta vs tors. theta energy: -46.159
Dist. restrs. and SS energy: 7.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -574.989514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.989514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.533949 (E_RNA)
where:
Base-Base interactions energy: -359.200
where: short stacking energy: -168.918
Base-Backbone interact. energy: -1.191
local terms energy: -235.142820
where:
bonds (distance) C4'-P energy: -63.493
bonds (distance) P-C4' energy: -65.699
flat angles C4'-P-C4' energy: -54.919
flat angles P-C4'-P energy: -30.258
tors. eta vs tors. theta energy: -20.774
Dist. restrs. and SS energy: 20.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -632.400169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.400169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.289385 (E_RNA)
where:
Base-Base interactions energy: -396.030
where: short stacking energy: -188.764
Base-Backbone interact. energy: -0.820
local terms energy: -248.439554
where:
bonds (distance) C4'-P energy: -66.011
bonds (distance) P-C4' energy: -60.877
flat angles C4'-P-C4' energy: -58.345
flat angles P-C4'-P energy: -33.803
tors. eta vs tors. theta energy: -29.404
Dist. restrs. and SS energy: 12.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -535.217618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.217618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.085595 (E_RNA)
where:
Base-Base interactions energy: -341.753
where: short stacking energy: -146.829
Base-Backbone interact. energy: -1.141
local terms energy: -201.191689
where:
bonds (distance) C4'-P energy: -50.880
bonds (distance) P-C4' energy: -47.853
flat angles C4'-P-C4' energy: -45.063
flat angles P-C4'-P energy: -36.557
tors. eta vs tors. theta energy: -20.838
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: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -502.864420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.864420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.472567 (E_RNA)
where:
Base-Base interactions energy: -306.358
where: short stacking energy: -151.126
Base-Backbone interact. energy: -0.762
local terms energy: -214.353206
where:
bonds (distance) C4'-P energy: -61.653
bonds (distance) P-C4' energy: -50.475
flat angles C4'-P-C4' energy: -45.928
flat angles P-C4'-P energy: -37.221
tors. eta vs tors. theta energy: -19.076
Dist. restrs. and SS energy: 18.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -460.992347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.992347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.038553 (E_RNA)
where:
Base-Base interactions energy: -297.380
where: short stacking energy: -146.287
Base-Backbone interact. energy: 1.669
local terms energy: -196.327777
where:
bonds (distance) C4'-P energy: -55.769
bonds (distance) P-C4' energy: -55.871
flat angles C4'-P-C4' energy: -51.126
flat angles P-C4'-P energy: -27.841
tors. eta vs tors. theta energy: -5.721
Dist. restrs. and SS energy: 31.046 (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: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -541.971207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.971207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.720957 (E_RNA)
where:
Base-Base interactions energy: -343.046
where: short stacking energy: -153.314
Base-Backbone interact. energy: -0.756
local terms energy: -210.919229
where:
bonds (distance) C4'-P energy: -63.638
bonds (distance) P-C4' energy: -49.386
flat angles C4'-P-C4' energy: -58.810
flat angles P-C4'-P energy: -29.114
tors. eta vs tors. theta energy: -9.971
Dist. restrs. and SS energy: 12.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -545.807682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.807682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.556557 (E_RNA)
where:
Base-Base interactions energy: -354.989
where: short stacking energy: -143.361
Base-Backbone interact. energy: -0.485
local terms energy: -208.082227
where:
bonds (distance) C4'-P energy: -54.126
bonds (distance) P-C4' energy: -43.238
flat angles C4'-P-C4' energy: -59.133
flat angles P-C4'-P energy: -34.186
tors. eta vs tors. theta energy: -17.399
Dist. restrs. and SS energy: 17.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -787.478031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.478031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.412554 (E_RNA)
where:
Base-Base interactions energy: -515.232
where: short stacking energy: -254.092
Base-Backbone interact. energy: 1.933
local terms energy: -284.113457
where:
bonds (distance) C4'-P energy: -63.020
bonds (distance) P-C4' energy: -68.313
flat angles C4'-P-C4' energy: -61.426
flat angles P-C4'-P energy: -41.397
tors. eta vs tors. theta energy: -49.958
Dist. restrs. and SS energy: 9.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -759.237833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.237833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.018067 (E_RNA)
where:
Base-Base interactions energy: -491.753
where: short stacking energy: -241.978
Base-Backbone interact. energy: 1.571
local terms energy: -275.836279
where:
bonds (distance) C4'-P energy: -68.417
bonds (distance) P-C4' energy: -60.087
flat angles C4'-P-C4' energy: -69.233
flat angles P-C4'-P energy: -27.390
tors. eta vs tors. theta energy: -50.710
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -764.184134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.184134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.004765 (E_RNA)
where:
Base-Base interactions energy: -499.813
where: short stacking energy: -211.824
Base-Backbone interact. energy: -0.353
local terms energy: -264.838451
where:
bonds (distance) C4'-P energy: -61.993
bonds (distance) P-C4' energy: -63.008
flat angles C4'-P-C4' energy: -57.379
flat angles P-C4'-P energy: -39.141
tors. eta vs tors. theta energy: -43.317
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -798.654610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.654610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.725740 (E_RNA)
where:
Base-Base interactions energy: -545.267
where: short stacking energy: -234.836
Base-Backbone interact. energy: 4.845
local terms energy: -259.304268
where:
bonds (distance) C4'-P energy: -55.321
bonds (distance) P-C4' energy: -58.741
flat angles C4'-P-C4' energy: -61.637
flat angles P-C4'-P energy: -27.748
tors. eta vs tors. theta energy: -55.857
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -641.782611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.782611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.446200 (E_RNA)
where:
Base-Base interactions energy: -405.323
where: short stacking energy: -174.843
Base-Backbone interact. energy: -0.475
local terms energy: -240.648220
where:
bonds (distance) C4'-P energy: -50.438
bonds (distance) P-C4' energy: -66.535
flat angles C4'-P-C4' energy: -57.596
flat angles P-C4'-P energy: -43.693
tors. eta vs tors. theta energy: -22.386
Dist. restrs. and SS energy: 4.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -647.637663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.637663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.423278 (E_RNA)
where:
Base-Base interactions energy: -411.049
where: short stacking energy: -194.281
Base-Backbone interact. energy: -1.765
local terms energy: -245.609508
where:
bonds (distance) C4'-P energy: -55.604
bonds (distance) P-C4' energy: -60.901
flat angles C4'-P-C4' energy: -56.885
flat angles P-C4'-P energy: -32.281
tors. eta vs tors. theta energy: -39.939
Dist. restrs. and SS energy: 10.786 (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: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -538.238261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.238261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.776957 (E_RNA)
where:
Base-Base interactions energy: -331.721
where: short stacking energy: -163.111
Base-Backbone interact. energy: 1.363
local terms energy: -225.419596
where:
bonds (distance) C4'-P energy: -46.631
bonds (distance) P-C4' energy: -55.219
flat angles C4'-P-C4' energy: -58.336
flat angles P-C4'-P energy: -35.437
tors. eta vs tors. theta energy: -29.796
Dist. restrs. and SS energy: 17.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -635.665185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.665185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.584091 (E_RNA)
where:
Base-Base interactions energy: -435.507
where: short stacking energy: -184.684
Base-Backbone interact. energy: -1.425
local terms energy: -203.651505
where:
bonds (distance) C4'-P energy: -47.239
bonds (distance) P-C4' energy: -57.976
flat angles C4'-P-C4' energy: -38.786
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -39.849
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: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -584.966819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.966819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.163301 (E_RNA)
where:
Base-Base interactions energy: -397.303
where: short stacking energy: -175.574
Base-Backbone interact. energy: -0.842
local terms energy: -196.018293
where:
bonds (distance) C4'-P energy: -45.694
bonds (distance) P-C4' energy: -41.272
flat angles C4'-P-C4' energy: -47.124
flat angles P-C4'-P energy: -34.568
tors. eta vs tors. theta energy: -27.360
Dist. restrs. and SS energy: 9.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -536.687597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.687597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.253244 (E_RNA)
where:
Base-Base interactions energy: -352.043
where: short stacking energy: -157.924
Base-Backbone interact. energy: 2.676
local terms energy: -195.886659
where:
bonds (distance) C4'-P energy: -60.042
bonds (distance) P-C4' energy: -50.972
flat angles C4'-P-C4' energy: -47.086
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -16.518
Dist. restrs. and SS energy: 8.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -845.772333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.772333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.117484 (E_RNA)
where:
Base-Base interactions energy: -563.237
where: short stacking energy: -260.889
Base-Backbone interact. energy: -2.187
local terms energy: -286.694388
where:
bonds (distance) C4'-P energy: -64.484
bonds (distance) P-C4' energy: -61.439
flat angles C4'-P-C4' energy: -70.116
flat angles P-C4'-P energy: -33.565
tors. eta vs tors. theta energy: -57.090
Dist. restrs. and SS energy: 6.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -779.874660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.874660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.884406 (E_RNA)
where:
Base-Base interactions energy: -508.949
where: short stacking energy: -249.619
Base-Backbone interact. energy: 2.728
local terms energy: -295.663828
where:
bonds (distance) C4'-P energy: -65.748
bonds (distance) P-C4' energy: -71.801
flat angles C4'-P-C4' energy: -71.739
flat angles P-C4'-P energy: -36.441
tors. eta vs tors. theta energy: -49.934
Dist. restrs. and SS energy: 22.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -861.152601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.152601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.939349 (E_RNA)
where:
Base-Base interactions energy: -565.342
where: short stacking energy: -256.521
Base-Backbone interact. energy: -0.860
local terms energy: -296.737666
where:
bonds (distance) C4'-P energy: -69.580
bonds (distance) P-C4' energy: -58.411
flat angles C4'-P-C4' energy: -69.189
flat angles P-C4'-P energy: -33.042
tors. eta vs tors. theta energy: -66.516
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -769.018832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.018832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.408221 (E_RNA)
where:
Base-Base interactions energy: -498.251
where: short stacking energy: -224.642
Base-Backbone interact. energy: -1.332
local terms energy: -271.824927
where:
bonds (distance) C4'-P energy: -64.590
bonds (distance) P-C4' energy: -67.235
flat angles C4'-P-C4' energy: -61.555
flat angles P-C4'-P energy: -35.705
tors. eta vs tors. theta energy: -42.740
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -710.068028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.068028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.927481 (E_RNA)
where:
Base-Base interactions energy: -480.916
where: short stacking energy: -221.176
Base-Backbone interact. energy: -1.675
local terms energy: -241.336581
where:
bonds (distance) C4'-P energy: -54.374
bonds (distance) P-C4' energy: -58.632
flat angles C4'-P-C4' energy: -52.137
flat angles P-C4'-P energy: -32.681
tors. eta vs tors. theta energy: -43.512
Dist. restrs. and SS energy: 13.859 (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: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -647.624434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.624434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.274342 (E_RNA)
where:
Base-Base interactions energy: -429.635
where: short stacking energy: -173.574
Base-Backbone interact. energy: -1.884
local terms energy: -222.755720
where:
bonds (distance) C4'-P energy: -49.734
bonds (distance) P-C4' energy: -57.643
flat angles C4'-P-C4' energy: -58.630
flat angles P-C4'-P energy: -28.510
tors. eta vs tors. theta energy: -28.239
Dist. restrs. and SS energy: 6.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -707.532536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.532536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.679595 (E_RNA)
where:
Base-Base interactions energy: -483.378
where: short stacking energy: -214.227
Base-Backbone interact. energy: -0.741
local terms energy: -226.560097
where:
bonds (distance) C4'-P energy: -39.287
bonds (distance) P-C4' energy: -54.029
flat angles C4'-P-C4' energy: -56.759
flat angles P-C4'-P energy: -36.402
tors. eta vs tors. theta energy: -40.084
Dist. restrs. and SS energy: 3.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -611.472192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.472192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.119684 (E_RNA)
where:
Base-Base interactions energy: -415.991
where: short stacking energy: -192.866
Base-Backbone interact. energy: 0.679
local terms energy: -202.807849
where:
bonds (distance) C4'-P energy: -45.742
bonds (distance) P-C4' energy: -52.096
flat angles C4'-P-C4' energy: -38.931
flat angles P-C4'-P energy: -42.170
tors. eta vs tors. theta energy: -23.869
Dist. restrs. and SS energy: 6.647 (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: 8
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -611.337460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.337460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.944110 (E_RNA)
where:
Base-Base interactions energy: -407.172
where: short stacking energy: -182.321
Base-Backbone interact. energy: 1.148
local terms energy: -213.920379
where:
bonds (distance) C4'-P energy: -37.379
bonds (distance) P-C4' energy: -57.037
flat angles C4'-P-C4' energy: -52.662
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -40.756
Dist. restrs. and SS energy: 8.607 (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: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -613.702189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.702189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.237096 (E_RNA)
where:
Base-Base interactions energy: -400.426
where: short stacking energy: -187.029
Base-Backbone interact. energy: -0.099
local terms energy: -224.712708
where:
bonds (distance) C4'-P energy: -47.302
bonds (distance) P-C4' energy: -55.088
flat angles C4'-P-C4' energy: -61.750
flat angles P-C4'-P energy: -27.406
tors. eta vs tors. theta energy: -33.168
Dist. restrs. and SS energy: 11.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -867.800736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.800736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.744767 (E_RNA)
where:
Base-Base interactions energy: -582.932
where: short stacking energy: -255.678
Base-Backbone interact. energy: -0.673
local terms energy: -293.139265
where:
bonds (distance) C4'-P energy: -64.914
bonds (distance) P-C4' energy: -64.450
flat angles C4'-P-C4' energy: -62.279
flat angles P-C4'-P energy: -45.765
tors. eta vs tors. theta energy: -55.731
Dist. restrs. and SS energy: 8.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -885.468424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.468424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.646301 (E_RNA)
where:
Base-Base interactions energy: -589.723
where: short stacking energy: -269.458
Base-Backbone interact. energy: 1.502
local terms energy: -301.425087
where:
bonds (distance) C4'-P energy: -64.811
bonds (distance) P-C4' energy: -60.694
flat angles C4'-P-C4' energy: -72.317
flat angles P-C4'-P energy: -32.873
tors. eta vs tors. theta energy: -70.730
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: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -780.927896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.927896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.767342 (E_RNA)
where:
Base-Base interactions energy: -521.153
where: short stacking energy: -235.223
Base-Backbone interact. energy: -0.276
local terms energy: -269.338979
where:
bonds (distance) C4'-P energy: -57.903
bonds (distance) P-C4' energy: -54.390
flat angles C4'-P-C4' energy: -63.869
flat angles P-C4'-P energy: -45.206
tors. eta vs tors. theta energy: -47.971
Dist. restrs. and SS energy: 9.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -750.307816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.307816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.124700 (E_RNA)
where:
Base-Base interactions energy: -508.464
where: short stacking energy: -240.218
Base-Backbone interact. energy: -2.311
local terms energy: -244.349609
where:
bonds (distance) C4'-P energy: -58.849
bonds (distance) P-C4' energy: -60.870
flat angles C4'-P-C4' energy: -49.827
flat angles P-C4'-P energy: -28.472
tors. eta vs tors. theta energy: -46.333
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: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -793.393833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.393833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.925776 (E_RNA)
where:
Base-Base interactions energy: -529.687
where: short stacking energy: -233.872
Base-Backbone interact. energy: -1.183
local terms energy: -264.056599
where:
bonds (distance) C4'-P energy: -49.001
bonds (distance) P-C4' energy: -67.017
flat angles C4'-P-C4' energy: -57.052
flat angles P-C4'-P energy: -43.874
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -731.689701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.689701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.022970 (E_RNA)
where:
Base-Base interactions energy: -488.830
where: short stacking energy: -207.413
Base-Backbone interact. energy: 0.109
local terms energy: -245.301762
where:
bonds (distance) C4'-P energy: -46.865
bonds (distance) P-C4' energy: -57.012
flat angles C4'-P-C4' energy: -62.692
flat angles P-C4'-P energy: -36.697
tors. eta vs tors. theta energy: -42.035
Dist. restrs. and SS energy: 2.333 (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: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -624.344331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.344331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.606025 (E_RNA)
where:
Base-Base interactions energy: -427.568
where: short stacking energy: -194.448
Base-Backbone interact. energy: 1.210
local terms energy: -201.248699
where:
bonds (distance) C4'-P energy: -50.318
bonds (distance) P-C4' energy: -45.727
flat angles C4'-P-C4' energy: -54.333
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -30.347
Dist. restrs. and SS energy: 3.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -633.919930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.919930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.287283 (E_RNA)
where:
Base-Base interactions energy: -422.899
where: short stacking energy: -187.552
Base-Backbone interact. energy: -0.491
local terms energy: -213.896821
where:
bonds (distance) C4'-P energy: -59.305
bonds (distance) P-C4' energy: -46.740
flat angles C4'-P-C4' energy: -40.980
flat angles P-C4'-P energy: -40.545
tors. eta vs tors. theta energy: -26.326
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: 9, replica: 8
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -596.692878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.692878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.607547 (E_RNA)
where:
Base-Base interactions energy: -414.606
where: short stacking energy: -175.009
Base-Backbone interact. energy: -1.634
local terms energy: -186.367459
where:
bonds (distance) C4'-P energy: -37.169
bonds (distance) P-C4' energy: -50.827
flat angles C4'-P-C4' energy: -56.255
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -21.763
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: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -643.408813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.408813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.042880 (E_RNA)
where:
Base-Base interactions energy: -443.759
where: short stacking energy: -189.866
Base-Backbone interact. energy: 2.865
local terms energy: -203.148751
where:
bonds (distance) C4'-P energy: -42.476
bonds (distance) P-C4' energy: -48.753
flat angles C4'-P-C4' energy: -46.377
flat angles P-C4'-P energy: -26.871
tors. eta vs tors. theta energy: -38.672
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -938.278407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.278407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.261735 (E_RNA)
where:
Base-Base interactions energy: -623.669
where: short stacking energy: -284.204
Base-Backbone interact. energy: 0.537
local terms energy: -320.129157
where:
bonds (distance) C4'-P energy: -70.882
bonds (distance) P-C4' energy: -62.280
flat angles C4'-P-C4' energy: -66.399
flat angles P-C4'-P energy: -47.509
tors. eta vs tors. theta energy: -73.059
Dist. restrs. and SS energy: 4.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -864.729444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.729444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.744006 (E_RNA)
where:
Base-Base interactions energy: -576.168
where: short stacking energy: -262.748
Base-Backbone interact. energy: -2.556
local terms energy: -297.019828
where:
bonds (distance) C4'-P energy: -62.180
bonds (distance) P-C4' energy: -65.435
flat angles C4'-P-C4' energy: -66.011
flat angles P-C4'-P energy: -40.211
tors. eta vs tors. theta energy: -63.183
Dist. restrs. and SS energy: 11.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -804.184071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.184071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.593577 (E_RNA)
where:
Base-Base interactions energy: -530.837
where: short stacking energy: -234.157
Base-Backbone interact. energy: -3.709
local terms energy: -272.047771
where:
bonds (distance) C4'-P energy: -62.742
bonds (distance) P-C4' energy: -59.562
flat angles C4'-P-C4' energy: -60.300
flat angles P-C4'-P energy: -39.739
tors. eta vs tors. theta energy: -49.705
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -738.764889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.764889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.867864 (E_RNA)
where:
Base-Base interactions energy: -469.657
where: short stacking energy: -208.187
Base-Backbone interact. energy: -1.485
local terms energy: -273.726096
where:
bonds (distance) C4'-P energy: -56.776
bonds (distance) P-C4' energy: -69.210
flat angles C4'-P-C4' energy: -61.260
flat angles P-C4'-P energy: -39.365
tors. eta vs tors. theta energy: -47.115
Dist. restrs. and SS energy: 6.103 (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: 2
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -791.992142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.992142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.933582 (E_RNA)
where:
Base-Base interactions energy: -526.828
where: short stacking energy: -244.348
Base-Backbone interact. energy: -0.325
local terms energy: -265.779937
where:
bonds (distance) C4'-P energy: -64.824
bonds (distance) P-C4' energy: -61.208
flat angles C4'-P-C4' energy: -63.645
flat angles P-C4'-P energy: -26.939
tors. eta vs tors. theta energy: -49.164
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -755.859727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.859727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.057302 (E_RNA)
where:
Base-Base interactions energy: -484.080
where: short stacking energy: -226.392
Base-Backbone interact. energy: 0.293
local terms energy: -276.270964
where:
bonds (distance) C4'-P energy: -55.234
bonds (distance) P-C4' energy: -61.312
flat angles C4'-P-C4' energy: -59.507
flat angles P-C4'-P energy: -46.448
tors. eta vs tors. theta energy: -53.770
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: 7, replica: 4
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -671.594964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.594964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.049647 (E_RNA)
where:
Base-Base interactions energy: -454.529
where: short stacking energy: -204.873
Base-Backbone interact. energy: -0.866
local terms energy: -218.654531
where:
bonds (distance) C4'-P energy: -37.182
bonds (distance) P-C4' energy: -60.291
flat angles C4'-P-C4' energy: -57.549
flat angles P-C4'-P energy: -29.857
tors. eta vs tors. theta energy: -33.776
Dist. restrs. and SS energy: 2.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -625.062910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.062910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.514616 (E_RNA)
where:
Base-Base interactions energy: -415.468
where: short stacking energy: -173.996
Base-Backbone interact. energy: 0.835
local terms energy: -216.881125
where:
bonds (distance) C4'-P energy: -63.797
bonds (distance) P-C4' energy: -46.699
flat angles C4'-P-C4' energy: -64.429
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -15.363
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: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -706.605876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.605876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.015366 (E_RNA)
where:
Base-Base interactions energy: -475.804
where: short stacking energy: -212.018
Base-Backbone interact. energy: 4.863
local terms energy: -237.073666
where:
bonds (distance) C4'-P energy: -47.507
bonds (distance) P-C4' energy: -54.304
flat angles C4'-P-C4' energy: -54.979
flat angles P-C4'-P energy: -35.371
tors. eta vs tors. theta energy: -44.912
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -602.360408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.360408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.097737 (E_RNA)
where:
Base-Base interactions energy: -398.767
where: short stacking energy: -178.729
Base-Backbone interact. energy: -1.760
local terms energy: -205.570631
where:
bonds (distance) C4'-P energy: -44.877
bonds (distance) P-C4' energy: -54.834
flat angles C4'-P-C4' energy: -49.774
flat angles P-C4'-P energy: -30.301
tors. eta vs tors. theta energy: -25.785
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: 1, replica: 5
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -918.749740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.749740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.409144 (E_RNA)
where:
Base-Base interactions energy: -601.731
where: short stacking energy: -292.409
Base-Backbone interact. energy: -0.699
local terms energy: -317.978342
where:
bonds (distance) C4'-P energy: -62.956
bonds (distance) P-C4' energy: -68.133
flat angles C4'-P-C4' energy: -72.145
flat angles P-C4'-P energy: -38.445
tors. eta vs tors. theta energy: -76.299
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -841.795565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.795565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.998428 (E_RNA)
where:
Base-Base interactions energy: -550.831
where: short stacking energy: -282.186
Base-Backbone interact. energy: -0.841
local terms energy: -299.326065
where:
bonds (distance) C4'-P energy: -64.321
bonds (distance) P-C4' energy: -56.214
flat angles C4'-P-C4' energy: -64.674
flat angles P-C4'-P energy: -47.404
tors. eta vs tors. theta energy: -66.713
Dist. restrs. and SS energy: 9.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -815.811937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.811937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.989946 (E_RNA)
where:
Base-Base interactions energy: -544.707
where: short stacking energy: -259.570
Base-Backbone interact. energy: 0.046
local terms energy: -275.329740
where:
bonds (distance) C4'-P energy: -59.681
bonds (distance) P-C4' energy: -60.846
flat angles C4'-P-C4' energy: -57.275
flat angles P-C4'-P energy: -35.170
tors. eta vs tors. theta energy: -62.357
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: 4, replica: 2
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -826.810601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.810601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.235590 (E_RNA)
where:
Base-Base interactions energy: -540.865
where: short stacking energy: -247.045
Base-Backbone interact. energy: -2.160
local terms energy: -284.210956
where:
bonds (distance) C4'-P energy: -55.549
bonds (distance) P-C4' energy: -62.275
flat angles C4'-P-C4' energy: -64.958
flat angles P-C4'-P energy: -41.584
tors. eta vs tors. theta energy: -59.845
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -746.847334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.847334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.614366 (E_RNA)
where:
Base-Base interactions energy: -495.773
where: short stacking energy: -223.841
Base-Backbone interact. energy: 0.310
local terms energy: -260.152206
where:
bonds (distance) C4'-P energy: -50.242
bonds (distance) P-C4' energy: -61.264
flat angles C4'-P-C4' energy: -67.369
flat angles P-C4'-P energy: -36.741
tors. eta vs tors. theta energy: -44.537
Dist. restrs. and SS energy: 8.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -799.693334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.693334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.215308 (E_RNA)
where:
Base-Base interactions energy: -532.998
where: short stacking energy: -239.936
Base-Backbone interact. energy: -0.346
local terms energy: -266.871735
where:
bonds (distance) C4'-P energy: -58.755
bonds (distance) P-C4' energy: -59.269
flat angles C4'-P-C4' energy: -65.028
flat angles P-C4'-P energy: -30.734
tors. eta vs tors. theta energy: -53.086
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -718.974037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.974037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.110385 (E_RNA)
where:
Base-Base interactions energy: -481.773
where: short stacking energy: -189.104
Base-Backbone interact. energy: -2.293
local terms energy: -237.044587
where:
bonds (distance) C4'-P energy: -57.600
bonds (distance) P-C4' energy: -44.772
flat angles C4'-P-C4' energy: -54.320
flat angles P-C4'-P energy: -33.263
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -728.626855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.626855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.504616 (E_RNA)
where:
Base-Base interactions energy: -475.637
where: short stacking energy: -204.954
Base-Backbone interact. energy: 1.037
local terms energy: -254.904695
where:
bonds (distance) C4'-P energy: -61.593
bonds (distance) P-C4' energy: -46.843
flat angles C4'-P-C4' energy: -65.957
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -35.419
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -614.871531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.871531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.091183 (E_RNA)
where:
Base-Base interactions energy: -397.766
where: short stacking energy: -179.936
Base-Backbone interact. energy: -1.438
local terms energy: -217.887022
where:
bonds (distance) C4'-P energy: -57.378
bonds (distance) P-C4' energy: -52.198
flat angles C4'-P-C4' energy: -45.934
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -38.634
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -630.251121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.251121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.382955 (E_RNA)
where:
Base-Base interactions energy: -403.957
where: short stacking energy: -173.152
Base-Backbone interact. energy: -1.249
local terms energy: -233.176970
where:
bonds (distance) C4'-P energy: -46.070
bonds (distance) P-C4' energy: -45.337
flat angles C4'-P-C4' energy: -56.839
flat angles P-C4'-P energy: -41.066
tors. eta vs tors. theta energy: -43.865
Dist. restrs. and SS energy: 8.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -933.128037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.128037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.286430 (E_RNA)
where:
Base-Base interactions energy: -614.295
where: short stacking energy: -282.907
Base-Backbone interact. energy: -2.456
local terms energy: -318.535435
where:
bonds (distance) C4'-P energy: -62.557
bonds (distance) P-C4' energy: -72.289
flat angles C4'-P-C4' energy: -67.116
flat angles P-C4'-P energy: -41.602
tors. eta vs tors. theta energy: -74.971
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -878.185068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.185068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.947525 (E_RNA)
where:
Base-Base interactions energy: -589.666
where: short stacking energy: -273.711
Base-Backbone interact. energy: -0.800
local terms energy: -294.481087
where:
bonds (distance) C4'-P energy: -46.760
bonds (distance) P-C4' energy: -70.795
flat angles C4'-P-C4' energy: -67.210
flat angles P-C4'-P energy: -45.795
tors. eta vs tors. theta energy: -63.920
Dist. restrs. and SS energy: 6.762 (S_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: 8
Temperature: 1.000000
Total energy: -843.134822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.134822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.173210 (E_RNA)
where:
Base-Base interactions energy: -560.352
where: short stacking energy: -266.136
Base-Backbone interact. energy: -0.486
local terms energy: -291.336123
where:
bonds (distance) C4'-P energy: -59.943
bonds (distance) P-C4' energy: -67.405
flat angles C4'-P-C4' energy: -63.141
flat angles P-C4'-P energy: -43.564
tors. eta vs tors. theta energy: -57.282
Dist. restrs. and SS energy: 9.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -838.184765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.184765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.828577 (E_RNA)
where:
Base-Base interactions energy: -579.517
where: short stacking energy: -252.171
Base-Backbone interact. energy: -2.648
local terms energy: -256.663539
where:
bonds (distance) C4'-P energy: -53.625
bonds (distance) P-C4' energy: -62.029
flat angles C4'-P-C4' energy: -58.440
flat angles P-C4'-P energy: -27.364
tors. eta vs tors. theta energy: -55.207
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -806.296945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.296945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.245533 (E_RNA)
where:
Base-Base interactions energy: -528.589
where: short stacking energy: -242.012
Base-Backbone interact. energy: -2.468
local terms energy: -276.188428
where:
bonds (distance) C4'-P energy: -49.759
bonds (distance) P-C4' energy: -66.397
flat angles C4'-P-C4' energy: -58.558
flat angles P-C4'-P energy: -40.445
tors. eta vs tors. theta energy: -61.029
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -715.600796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.600796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.080169 (E_RNA)
where:
Base-Base interactions energy: -488.669
where: short stacking energy: -193.166
Base-Backbone interact. energy: -2.054
local terms energy: -233.358097
where:
bonds (distance) C4'-P energy: -51.683
bonds (distance) P-C4' energy: -55.887
flat angles C4'-P-C4' energy: -64.747
flat angles P-C4'-P energy: -32.116
tors. eta vs tors. theta energy: -28.925
Dist. restrs. and SS energy: 8.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -787.037347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.037347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.657506 (E_RNA)
where:
Base-Base interactions energy: -533.331
where: short stacking energy: -229.683
Base-Backbone interact. energy: 0.225
local terms energy: -254.551248
where:
bonds (distance) C4'-P energy: -48.572
bonds (distance) P-C4' energy: -58.573
flat angles C4'-P-C4' energy: -61.853
flat angles P-C4'-P energy: -33.489
tors. eta vs tors. theta energy: -52.063
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -654.169050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.169050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.074813 (E_RNA)
where:
Base-Base interactions energy: -435.378
where: short stacking energy: -189.894
Base-Backbone interact. energy: 1.666
local terms energy: -226.363340
where:
bonds (distance) C4'-P energy: -56.115
bonds (distance) P-C4' energy: -48.725
flat angles C4'-P-C4' energy: -50.741
flat angles P-C4'-P energy: -36.140
tors. eta vs tors. theta energy: -34.642
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: 9, replica: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -660.226755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.226755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.633692 (E_RNA)
where:
Base-Base interactions energy: -443.704
where: short stacking energy: -171.184
Base-Backbone interact. energy: 1.949
local terms energy: -219.878612
where:
bonds (distance) C4'-P energy: -56.543
bonds (distance) P-C4' energy: -48.832
flat angles C4'-P-C4' energy: -45.348
flat angles P-C4'-P energy: -36.994
tors. eta vs tors. theta energy: -32.162
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -597.615110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.615110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.692632 (E_RNA)
where:
Base-Base interactions energy: -397.422
where: short stacking energy: -194.630
Base-Backbone interact. energy: 4.641
local terms energy: -211.911286
where:
bonds (distance) C4'-P energy: -42.326
bonds (distance) P-C4' energy: -55.987
flat angles C4'-P-C4' energy: -50.302
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -41.086
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: 1, replica: 5
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -928.058731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.058731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.646631 (E_RNA)
where:
Base-Base interactions energy: -617.951
where: short stacking energy: -273.345
Base-Backbone interact. energy: -1.384
local terms energy: -311.311297
where:
bonds (distance) C4'-P energy: -69.127
bonds (distance) P-C4' energy: -66.719
flat angles C4'-P-C4' energy: -71.791
flat angles P-C4'-P energy: -35.255
tors. eta vs tors. theta energy: -68.420
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -877.863186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.863186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.730678 (E_RNA)
where:
Base-Base interactions energy: -582.754
where: short stacking energy: -253.335
Base-Backbone interact. energy: -2.233
local terms energy: -298.744032
where:
bonds (distance) C4'-P energy: -63.757
bonds (distance) P-C4' energy: -71.476
flat angles C4'-P-C4' energy: -63.575
flat angles P-C4'-P energy: -43.244
tors. eta vs tors. theta energy: -56.691
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: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -884.109362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.109362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.976377 (E_RNA)
where:
Base-Base interactions energy: -608.501
where: short stacking energy: -264.732
Base-Backbone interact. energy: -0.002
local terms energy: -279.473420
where:
bonds (distance) C4'-P energy: -54.245
bonds (distance) P-C4' energy: -60.222
flat angles C4'-P-C4' energy: -64.153
flat angles P-C4'-P energy: -41.927
tors. eta vs tors. theta energy: -58.927
Dist. restrs. and SS energy: 3.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -853.545242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.545242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.918807 (E_RNA)
where:
Base-Base interactions energy: -578.939
where: short stacking energy: -258.058
Base-Backbone interact. energy: -0.350
local terms energy: -274.630559
where:
bonds (distance) C4'-P energy: -46.322
bonds (distance) P-C4' energy: -61.875
flat angles C4'-P-C4' energy: -65.195
flat angles P-C4'-P energy: -42.994
tors. eta vs tors. theta energy: -58.246
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -797.641743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.641743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.382248 (E_RNA)
where:
Base-Base interactions energy: -511.543
where: short stacking energy: -225.085
Base-Backbone interact. energy: 0.952
local terms energy: -290.791248
where:
bonds (distance) C4'-P energy: -65.041
bonds (distance) P-C4' energy: -61.574
flat angles C4'-P-C4' energy: -64.035
flat angles P-C4'-P energy: -43.583
tors. eta vs tors. theta energy: -56.558
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: 6, replica: 10
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -794.713699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.713699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.407133 (E_RNA)
where:
Base-Base interactions energy: -532.726
where: short stacking energy: -234.700
Base-Backbone interact. energy: 0.366
local terms energy: -263.047162
where:
bonds (distance) C4'-P energy: -51.069
bonds (distance) P-C4' energy: -62.509
flat angles C4'-P-C4' energy: -64.909
flat angles P-C4'-P energy: -35.629
tors. eta vs tors. theta energy: -48.931
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -721.317609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.317609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.528301 (E_RNA)
where:
Base-Base interactions energy: -498.733
where: short stacking energy: -195.517
Base-Backbone interact. energy: 1.843
local terms energy: -233.638400
where:
bonds (distance) C4'-P energy: -35.656
bonds (distance) P-C4' energy: -68.094
flat angles C4'-P-C4' energy: -56.624
flat angles P-C4'-P energy: -31.709
tors. eta vs tors. theta energy: -41.556
Dist. restrs. and SS energy: 9.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -709.489494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.489494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.125567 (E_RNA)
where:
Base-Base interactions energy: -477.402
where: short stacking energy: -180.603
Base-Backbone interact. energy: -0.606
local terms energy: -232.117703
where:
bonds (distance) C4'-P energy: -48.106
bonds (distance) P-C4' energy: -51.147
flat angles C4'-P-C4' energy: -58.818
flat angles P-C4'-P energy: -36.172
tors. eta vs tors. theta energy: -37.875
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -622.888433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.888433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.578702 (E_RNA)
where:
Base-Base interactions energy: -402.122
where: short stacking energy: -173.509
Base-Backbone interact. energy: -2.089
local terms energy: -221.367324
where:
bonds (distance) C4'-P energy: -45.456
bonds (distance) P-C4' energy: -51.998
flat angles C4'-P-C4' energy: -62.127
flat angles P-C4'-P energy: -33.439
tors. eta vs tors. theta energy: -28.348
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -587.225514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.225514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.766522 (E_RNA)
where:
Base-Base interactions energy: -398.482
where: short stacking energy: -170.255
Base-Backbone interact. energy: 0.319
local terms energy: -196.602965
where:
bonds (distance) C4'-P energy: -48.568
bonds (distance) P-C4' energy: -44.975
flat angles C4'-P-C4' energy: -52.937
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -27.109
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: 1, replica: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -906.972922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.972922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.770461 (E_RNA)
where:
Base-Base interactions energy: -575.632
where: short stacking energy: -269.646
Base-Backbone interact. energy: -0.616
local terms energy: -333.521765
where:
bonds (distance) C4'-P energy: -70.482
bonds (distance) P-C4' energy: -63.660
flat angles C4'-P-C4' energy: -69.213
flat angles P-C4'-P energy: -53.717
tors. eta vs tors. theta energy: -76.449
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -880.103941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.103941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.712071 (E_RNA)
where:
Base-Base interactions energy: -589.973
where: short stacking energy: -252.719
Base-Backbone interact. energy: -1.557
local terms energy: -297.181427
where:
bonds (distance) C4'-P energy: -64.936
bonds (distance) P-C4' energy: -67.703
flat angles C4'-P-C4' energy: -60.631
flat angles P-C4'-P energy: -38.385
tors. eta vs tors. theta energy: -65.527
Dist. restrs. and SS energy: 8.608 (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: 2
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -925.886820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.886820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.599175 (E_RNA)
where:
Base-Base interactions energy: -627.051
where: short stacking energy: -282.559
Base-Backbone interact. energy: -0.541
local terms energy: -302.007612
where:
bonds (distance) C4'-P energy: -69.598
bonds (distance) P-C4' energy: -52.522
flat angles C4'-P-C4' energy: -65.384
flat angles P-C4'-P energy: -41.255
tors. eta vs tors. theta energy: -73.249
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: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -849.041243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.041243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.968322 (E_RNA)
where:
Base-Base interactions energy: -566.408
where: short stacking energy: -251.723
Base-Backbone interact. energy: -1.790
local terms energy: -290.770701
where:
bonds (distance) C4'-P energy: -57.735
bonds (distance) P-C4' energy: -65.607
flat angles C4'-P-C4' energy: -61.825
flat angles P-C4'-P energy: -37.963
tors. eta vs tors. theta energy: -67.640
Dist. restrs. and SS energy: 9.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -802.063450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.063450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.869037 (E_RNA)
where:
Base-Base interactions energy: -527.962
where: short stacking energy: -238.277
Base-Backbone interact. energy: -2.887
local terms energy: -272.019885
where:
bonds (distance) C4'-P energy: -59.402
bonds (distance) P-C4' energy: -63.575
flat angles C4'-P-C4' energy: -58.651
flat angles P-C4'-P energy: -29.451
tors. eta vs tors. theta energy: -60.941
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -805.601685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.601685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.983154 (E_RNA)
where:
Base-Base interactions energy: -538.216
where: short stacking energy: -233.961
Base-Backbone interact. energy: -1.445
local terms energy: -269.322479
where:
bonds (distance) C4'-P energy: -52.775
bonds (distance) P-C4' energy: -59.029
flat angles C4'-P-C4' energy: -67.716
flat angles P-C4'-P energy: -30.641
tors. eta vs tors. theta energy: -59.161
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: 7, replica: 1
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -715.279773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.279773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.760730 (E_RNA)
where:
Base-Base interactions energy: -464.490
where: short stacking energy: -199.897
Base-Backbone interact. energy: 0.794
local terms energy: -253.064607
where:
bonds (distance) C4'-P energy: -46.393
bonds (distance) P-C4' energy: -64.555
flat angles C4'-P-C4' energy: -61.201
flat angles P-C4'-P energy: -39.104
tors. eta vs tors. theta energy: -41.811
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -693.556093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.556093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.287657 (E_RNA)
where:
Base-Base interactions energy: -456.865
where: short stacking energy: -199.721
Base-Backbone interact. energy: -3.364
local terms energy: -234.059058
where:
bonds (distance) C4'-P energy: -55.388
bonds (distance) P-C4' energy: -52.638
flat angles C4'-P-C4' energy: -51.183
flat angles P-C4'-P energy: -32.459
tors. eta vs tors. theta energy: -42.390
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -646.072349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.072349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.695489 (E_RNA)
where:
Base-Base interactions energy: -418.447
where: short stacking energy: -165.587
Base-Backbone interact. energy: 5.222
local terms energy: -233.469775
where:
bonds (distance) C4'-P energy: -59.551
bonds (distance) P-C4' energy: -58.962
flat angles C4'-P-C4' energy: -56.160
flat angles P-C4'-P energy: -30.566
tors. eta vs tors. theta energy: -28.231
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -596.590345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.590345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.566121 (E_RNA)
where:
Base-Base interactions energy: -396.741
where: short stacking energy: -172.460
Base-Backbone interact. energy: 2.542
local terms energy: -209.367713
where:
bonds (distance) C4'-P energy: -61.594
bonds (distance) P-C4' energy: -28.646
flat angles C4'-P-C4' energy: -47.831
flat angles P-C4'-P energy: -32.129
tors. eta vs tors. theta energy: -39.168
Dist. restrs. and SS energy: 6.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -915.468873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.468873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.409453 (E_RNA)
where:
Base-Base interactions energy: -613.550
where: short stacking energy: -291.421
Base-Backbone interact. energy: 1.290
local terms energy: -308.149735
where:
bonds (distance) C4'-P energy: -68.652
bonds (distance) P-C4' energy: -60.970
flat angles C4'-P-C4' energy: -67.357
flat angles P-C4'-P energy: -41.657
tors. eta vs tors. theta energy: -69.513
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: 2, replica: 2
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -940.733078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.733078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.577546 (E_RNA)
where:
Base-Base interactions energy: -630.022
where: short stacking energy: -272.524
Base-Backbone interact. energy: -1.011
local terms energy: -312.544355
where:
bonds (distance) C4'-P energy: -65.917
bonds (distance) P-C4' energy: -64.033
flat angles C4'-P-C4' energy: -76.916
flat angles P-C4'-P energy: -40.287
tors. eta vs tors. theta energy: -65.392
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -860.113019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.113019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.266646 (E_RNA)
where:
Base-Base interactions energy: -574.034
where: short stacking energy: -280.257
Base-Backbone interact. energy: -0.821
local terms energy: -289.411408
where:
bonds (distance) C4'-P energy: -67.184
bonds (distance) P-C4' energy: -62.231
flat angles C4'-P-C4' energy: -66.335
flat angles P-C4'-P energy: -31.598
tors. eta vs tors. theta energy: -62.063
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: 4, replica: 3
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -856.801639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.801639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.209686 (E_RNA)
where:
Base-Base interactions energy: -576.079
where: short stacking energy: -246.629
Base-Backbone interact. energy: -1.700
local terms energy: -286.430714
where:
bonds (distance) C4'-P energy: -51.789
bonds (distance) P-C4' energy: -67.725
flat angles C4'-P-C4' energy: -62.803
flat angles P-C4'-P energy: -44.421
tors. eta vs tors. theta energy: -59.692
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: 5, replica: 9
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -812.639448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.639448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.946993 (E_RNA)
where:
Base-Base interactions energy: -563.590
where: short stacking energy: -245.121
Base-Backbone interact. energy: -0.679
local terms energy: -248.678740
where:
bonds (distance) C4'-P energy: -56.309
bonds (distance) P-C4' energy: -62.367
flat angles C4'-P-C4' energy: -43.817
flat angles P-C4'-P energy: -33.943
tors. eta vs tors. theta energy: -52.243
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -797.199416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.199416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.690677 (E_RNA)
where:
Base-Base interactions energy: -537.192
where: short stacking energy: -249.409
Base-Backbone interact. energy: 3.743
local terms energy: -264.241643
where:
bonds (distance) C4'-P energy: -48.190
bonds (distance) P-C4' energy: -59.832
flat angles C4'-P-C4' energy: -66.658
flat angles P-C4'-P energy: -33.522
tors. eta vs tors. theta energy: -56.040
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -759.061642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.061642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.790220 (E_RNA)
where:
Base-Base interactions energy: -505.321
where: short stacking energy: -202.310
Base-Backbone interact. energy: -1.494
local terms energy: -252.975121
where:
bonds (distance) C4'-P energy: -48.051
bonds (distance) P-C4' energy: -65.672
flat angles C4'-P-C4' energy: -57.581
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -36.579
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -691.340770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.340770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.903148 (E_RNA)
where:
Base-Base interactions energy: -474.418
where: short stacking energy: -206.992
Base-Backbone interact. energy: 6.045
local terms energy: -223.529397
where:
bonds (distance) C4'-P energy: -51.693
bonds (distance) P-C4' energy: -53.807
flat angles C4'-P-C4' energy: -52.046
flat angles P-C4'-P energy: -28.154
tors. eta vs tors. theta energy: -37.829
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -681.853040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.853040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.437806 (E_RNA)
where:
Base-Base interactions energy: -432.021
where: short stacking energy: -187.730
Base-Backbone interact. energy: -0.564
local terms energy: -249.853084
where:
bonds (distance) C4'-P energy: -58.289
bonds (distance) P-C4' energy: -58.988
flat angles C4'-P-C4' energy: -54.089
flat angles P-C4'-P energy: -41.582
tors. eta vs tors. theta energy: -36.905
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -642.783096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.783096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.176705 (E_RNA)
where:
Base-Base interactions energy: -428.314
where: short stacking energy: -180.679
Base-Backbone interact. energy: 0.845
local terms energy: -219.707739
where:
bonds (distance) C4'-P energy: -56.407
bonds (distance) P-C4' energy: -53.816
flat angles C4'-P-C4' energy: -58.409
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -33.294
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: 1, replica: 2
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -972.975448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.975448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.106193 (E_RNA)
where:
Base-Base interactions energy: -662.196
where: short stacking energy: -290.019
Base-Backbone interact. energy: -2.568
local terms energy: -310.342207
where:
bonds (distance) C4'-P energy: -64.743
bonds (distance) P-C4' energy: -53.103
flat angles C4'-P-C4' energy: -72.508
flat angles P-C4'-P energy: -40.496
tors. eta vs tors. theta energy: -79.492
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -897.981779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.981779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.166353 (E_RNA)
where:
Base-Base interactions energy: -603.301
where: short stacking energy: -273.712
Base-Backbone interact. energy: -1.024
local terms energy: -296.841213
where:
bonds (distance) C4'-P energy: -55.497
bonds (distance) P-C4' energy: -66.905
flat angles C4'-P-C4' energy: -58.487
flat angles P-C4'-P energy: -43.894
tors. eta vs tors. theta energy: -72.059
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: 3, replica: 3
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -927.894554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.894554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.573070 (E_RNA)
where:
Base-Base interactions energy: -630.955
where: short stacking energy: -277.833
Base-Backbone interact. energy: -0.487
local terms energy: -300.131479
where:
bonds (distance) C4'-P energy: -66.611
bonds (distance) P-C4' energy: -53.475
flat angles C4'-P-C4' energy: -71.231
flat angles P-C4'-P energy: -39.220
tors. eta vs tors. theta energy: -69.595
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: 4, replica: 6
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -859.699716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.699716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.225075 (E_RNA)
where:
Base-Base interactions energy: -566.191
where: short stacking energy: -272.375
Base-Backbone interact. energy: -1.311
local terms energy: -296.722555
where:
bonds (distance) C4'-P energy: -60.819
bonds (distance) P-C4' energy: -56.922
flat angles C4'-P-C4' energy: -58.086
flat angles P-C4'-P energy: -50.460
tors. eta vs tors. theta energy: -70.436
Dist. restrs. and SS energy: 4.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -791.785297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.785297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.213362 (E_RNA)
where:
Base-Base interactions energy: -537.693
where: short stacking energy: -234.686
Base-Backbone interact. energy: -0.277
local terms energy: -254.243561
where:
bonds (distance) C4'-P energy: -58.598
bonds (distance) P-C4' energy: -56.263
flat angles C4'-P-C4' energy: -58.195
flat angles P-C4'-P energy: -33.939
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -828.728614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.728614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.243661 (E_RNA)
where:
Base-Base interactions energy: -562.040
where: short stacking energy: -260.110
Base-Backbone interact. energy: -1.126
local terms energy: -266.077250
where:
bonds (distance) C4'-P energy: -60.117
bonds (distance) P-C4' energy: -49.533
flat angles C4'-P-C4' energy: -64.360
flat angles P-C4'-P energy: -32.915
tors. eta vs tors. theta energy: -59.153
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -730.060068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.060068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.920565 (E_RNA)
where:
Base-Base interactions energy: -489.073
where: short stacking energy: -227.523
Base-Backbone interact. energy: 2.051
local terms energy: -243.898189
where:
bonds (distance) C4'-P energy: -52.208
bonds (distance) P-C4' energy: -56.850
flat angles C4'-P-C4' energy: -64.767
flat angles P-C4'-P energy: -29.499
tors. eta vs tors. theta energy: -40.574
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -724.202007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.202007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.252742 (E_RNA)
where:
Base-Base interactions energy: -508.608
where: short stacking energy: -220.775
Base-Backbone interact. energy: -1.549
local terms energy: -215.095869
where:
bonds (distance) C4'-P energy: -43.908
bonds (distance) P-C4' energy: -36.193
flat angles C4'-P-C4' energy: -58.399
flat angles P-C4'-P energy: -37.798
tors. eta vs tors. theta energy: -38.797
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -680.088187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.088187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.703866 (E_RNA)
where:
Base-Base interactions energy: -441.510
where: short stacking energy: -182.696
Base-Backbone interact. energy: 1.146
local terms energy: -240.340165
where:
bonds (distance) C4'-P energy: -59.149
bonds (distance) P-C4' energy: -61.043
flat angles C4'-P-C4' energy: -53.342
flat angles P-C4'-P energy: -35.712
tors. eta vs tors. theta energy: -31.094
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: 10, replica: 4
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -659.852120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.852120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.220850 (E_RNA)
where:
Base-Base interactions energy: -449.972
where: short stacking energy: -198.905
Base-Backbone interact. energy: 3.150
local terms energy: -213.398657
where:
bonds (distance) C4'-P energy: -35.320
bonds (distance) P-C4' energy: -56.466
flat angles C4'-P-C4' energy: -50.441
flat angles P-C4'-P energy: -37.909
tors. eta vs tors. theta energy: -33.264
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -992.432392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.432392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.230648 (E_RNA)
where:
Base-Base interactions energy: -673.383
where: short stacking energy: -285.904
Base-Backbone interact. energy: -2.270
local terms energy: -319.578353
where:
bonds (distance) C4'-P energy: -70.783
bonds (distance) P-C4' energy: -61.101
flat angles C4'-P-C4' energy: -64.272
flat angles P-C4'-P energy: -46.722
tors. eta vs tors. theta energy: -76.700
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -962.433051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.433051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.871950 (E_RNA)
where:
Base-Base interactions energy: -656.336
where: short stacking energy: -286.058
Base-Backbone interact. energy: -0.730
local terms energy: -309.806065
where:
bonds (distance) C4'-P energy: -60.632
bonds (distance) P-C4' energy: -65.336
flat angles C4'-P-C4' energy: -69.950
flat angles P-C4'-P energy: -38.557
tors. eta vs tors. theta energy: -75.331
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: 5
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -924.012189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.012189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.784435 (E_RNA)
where:
Base-Base interactions energy: -606.776
where: short stacking energy: -273.008
Base-Backbone interact. energy: -0.581
local terms energy: -319.427710
where:
bonds (distance) C4'-P energy: -64.115
bonds (distance) P-C4' energy: -60.244
flat angles C4'-P-C4' energy: -73.867
flat angles P-C4'-P energy: -47.498
tors. eta vs tors. theta energy: -73.704
Dist. restrs. and SS energy: 2.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -868.949273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.949273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.037213 (E_RNA)
where:
Base-Base interactions energy: -574.693
where: short stacking energy: -234.182
Base-Backbone interact. energy: -2.895
local terms energy: -296.448947
where:
bonds (distance) C4'-P energy: -66.029
bonds (distance) P-C4' energy: -61.026
flat angles C4'-P-C4' energy: -61.186
flat angles P-C4'-P energy: -42.294
tors. eta vs tors. theta energy: -65.915
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: 9
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -788.910725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.910725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.055159 (E_RNA)
where:
Base-Base interactions energy: -526.416
where: short stacking energy: -237.852
Base-Backbone interact. energy: -2.338
local terms energy: -263.300591
where:
bonds (distance) C4'-P energy: -66.282
bonds (distance) P-C4' energy: -46.501
flat angles C4'-P-C4' energy: -62.875
flat angles P-C4'-P energy: -37.390
tors. eta vs tors. theta energy: -50.253
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: 6, replica: 10
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -806.514645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.514645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.326937 (E_RNA)
where:
Base-Base interactions energy: -547.140
where: short stacking energy: -229.523
Base-Backbone interact. energy: -1.749
local terms energy: -258.437914
where:
bonds (distance) C4'-P energy: -51.886
bonds (distance) P-C4' energy: -57.931
flat angles C4'-P-C4' energy: -65.879
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -55.933
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -768.912114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.912114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.575426 (E_RNA)
where:
Base-Base interactions energy: -516.858
where: short stacking energy: -229.149
Base-Backbone interact. energy: -0.333
local terms energy: -252.384206
where:
bonds (distance) C4'-P energy: -55.058
bonds (distance) P-C4' energy: -58.706
flat angles C4'-P-C4' energy: -50.880
flat angles P-C4'-P energy: -34.716
tors. eta vs tors. theta energy: -53.025
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -727.642633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.642633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.031887 (E_RNA)
where:
Base-Base interactions energy: -471.574
where: short stacking energy: -192.595
Base-Backbone interact. energy: -3.769
local terms energy: -252.688118
where:
bonds (distance) C4'-P energy: -61.540
bonds (distance) P-C4' energy: -55.037
flat angles C4'-P-C4' energy: -58.136
flat angles P-C4'-P energy: -35.015
tors. eta vs tors. theta energy: -42.960
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -708.439309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.439309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.059839 (E_RNA)
where:
Base-Base interactions energy: -489.418
where: short stacking energy: -212.984
Base-Backbone interact. energy: -0.612
local terms energy: -219.029475
where:
bonds (distance) C4'-P energy: -42.362
bonds (distance) P-C4' energy: -50.369
flat angles C4'-P-C4' energy: -49.193
flat angles P-C4'-P energy: -27.154
tors. eta vs tors. theta energy: -49.953
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -637.621484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.621484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.976771 (E_RNA)
where:
Base-Base interactions energy: -435.406
where: short stacking energy: -187.929
Base-Backbone interact. energy: 0.836
local terms energy: -204.407129
where:
bonds (distance) C4'-P energy: -56.012
bonds (distance) P-C4' energy: -48.331
flat angles C4'-P-C4' energy: -53.280
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -26.965
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -988.064466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.064466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.313523 (E_RNA)
where:
Base-Base interactions energy: -666.687
where: short stacking energy: -298.483
Base-Backbone interact. energy: -0.814
local terms energy: -322.812641
where:
bonds (distance) C4'-P energy: -62.750
bonds (distance) P-C4' energy: -63.851
flat angles C4'-P-C4' energy: -75.021
flat angles P-C4'-P energy: -44.266
tors. eta vs tors. theta energy: -76.926
Dist. restrs. and SS energy: 2.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -959.657687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.657687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.936017 (E_RNA)
where:
Base-Base interactions energy: -653.425
where: short stacking energy: -278.075
Base-Backbone interact. energy: -2.629
local terms energy: -308.881852
where:
bonds (distance) C4'-P energy: -60.443
bonds (distance) P-C4' energy: -70.339
flat angles C4'-P-C4' energy: -63.414
flat angles P-C4'-P energy: -36.066
tors. eta vs tors. theta energy: -78.620
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: 3, replica: 5
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -913.181550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.181550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.700599 (E_RNA)
where:
Base-Base interactions energy: -618.151
where: short stacking energy: -282.499
Base-Backbone interact. energy: -1.362
local terms energy: -297.187586
where:
bonds (distance) C4'-P energy: -58.364
bonds (distance) P-C4' energy: -63.056
flat angles C4'-P-C4' energy: -64.717
flat angles P-C4'-P energy: -45.737
tors. eta vs tors. theta energy: -65.314
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -865.032941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.032941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.093233 (E_RNA)
where:
Base-Base interactions energy: -592.157
where: short stacking energy: -247.001
Base-Backbone interact. energy: -1.583
local terms energy: -274.353296
where:
bonds (distance) C4'-P energy: -60.963
bonds (distance) P-C4' energy: -56.968
flat angles C4'-P-C4' energy: -61.768
flat angles P-C4'-P energy: -37.718
tors. eta vs tors. theta energy: -56.936
Dist. restrs. and SS energy: 3.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -850.268211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.268211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.572839 (E_RNA)
where:
Base-Base interactions energy: -571.306
where: short stacking energy: -238.522
Base-Backbone interact. energy: -0.207
local terms energy: -279.060075
where:
bonds (distance) C4'-P energy: -59.807
bonds (distance) P-C4' energy: -52.983
flat angles C4'-P-C4' energy: -61.087
flat angles P-C4'-P energy: -43.706
tors. eta vs tors. theta energy: -61.476
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -780.941924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.941924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.461947 (E_RNA)
where:
Base-Base interactions energy: -512.177
where: short stacking energy: -225.541
Base-Backbone interact. energy: -1.169
local terms energy: -268.115595
where:
bonds (distance) C4'-P energy: -50.772
bonds (distance) P-C4' energy: -60.414
flat angles C4'-P-C4' energy: -63.365
flat angles P-C4'-P energy: -33.598
tors. eta vs tors. theta energy: -59.966
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -748.942511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.942511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.544346 (E_RNA)
where:
Base-Base interactions energy: -509.719
where: short stacking energy: -231.975
Base-Backbone interact. energy: 0.547
local terms energy: -240.372258
where:
bonds (distance) C4'-P energy: -55.272
bonds (distance) P-C4' energy: -49.947
flat angles C4'-P-C4' energy: -53.500
flat angles P-C4'-P energy: -37.698
tors. eta vs tors. theta energy: -43.955
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -717.073116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.073116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.357046 (E_RNA)
where:
Base-Base interactions energy: -467.429
where: short stacking energy: -201.507
Base-Backbone interact. energy: -0.765
local terms energy: -250.163275
where:
bonds (distance) C4'-P energy: -65.236
bonds (distance) P-C4' energy: -62.032
flat angles C4'-P-C4' energy: -58.168
flat angles P-C4'-P energy: -28.424
tors. eta vs tors. theta energy: -36.304
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: 4
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -701.035996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.035996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.940617 (E_RNA)
where:
Base-Base interactions energy: -471.110
where: short stacking energy: -208.629
Base-Backbone interact. energy: -2.679
local terms energy: -228.151362
where:
bonds (distance) C4'-P energy: -55.814
bonds (distance) P-C4' energy: -60.898
flat angles C4'-P-C4' energy: -49.740
flat angles P-C4'-P energy: -31.892
tors. eta vs tors. theta energy: -29.807
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: 10, replica: 1
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -641.866783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.866783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.257679 (E_RNA)
where:
Base-Base interactions energy: -420.631
where: short stacking energy: -175.276
Base-Backbone interact. energy: -2.247
local terms energy: -220.379811
where:
bonds (distance) C4'-P energy: -55.857
bonds (distance) P-C4' energy: -54.861
flat angles C4'-P-C4' energy: -57.060
flat angles P-C4'-P energy: -28.194
tors. eta vs tors. theta energy: -24.408
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1000.023708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.023708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.340589 (E_RNA)
where:
Base-Base interactions energy: -675.511
where: short stacking energy: -298.470
Base-Backbone interact. energy: -1.267
local terms energy: -326.561992
where:
bonds (distance) C4'-P energy: -67.091
bonds (distance) P-C4' energy: -65.650
flat angles C4'-P-C4' energy: -66.389
flat angles P-C4'-P energy: -49.827
tors. eta vs tors. theta energy: -77.605
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: 2, replica: 3
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -933.541397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.541397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.396740 (E_RNA)
where:
Base-Base interactions energy: -629.210
where: short stacking energy: -250.836
Base-Backbone interact. energy: -1.453
local terms energy: -305.734042
where:
bonds (distance) C4'-P energy: -60.708
bonds (distance) P-C4' energy: -73.118
flat angles C4'-P-C4' energy: -61.399
flat angles P-C4'-P energy: -45.815
tors. eta vs tors. theta energy: -64.693
Dist. restrs. and SS energy: 2.855 (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: 5
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -907.430477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.430477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.639938 (E_RNA)
where:
Base-Base interactions energy: -609.825
where: short stacking energy: -281.405
Base-Backbone interact. energy: 0.632
local terms energy: -301.446654
where:
bonds (distance) C4'-P energy: -51.223
bonds (distance) P-C4' energy: -64.168
flat angles C4'-P-C4' energy: -66.761
flat angles P-C4'-P energy: -36.533
tors. eta vs tors. theta energy: -82.761
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: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -915.762865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.762865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.965805 (E_RNA)
where:
Base-Base interactions energy: -624.030
where: short stacking energy: -277.695
Base-Backbone interact. energy: -0.540
local terms energy: -292.395948
where:
bonds (distance) C4'-P energy: -50.901
bonds (distance) P-C4' energy: -62.965
flat angles C4'-P-C4' energy: -62.381
flat angles P-C4'-P energy: -46.439
tors. eta vs tors. theta energy: -69.710
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: 5, replica: 10
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -867.845748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.845748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.464092 (E_RNA)
where:
Base-Base interactions energy: -583.984
where: short stacking energy: -252.260
Base-Backbone interact. energy: -0.666
local terms energy: -283.813723
where:
bonds (distance) C4'-P energy: -55.583
bonds (distance) P-C4' energy: -61.948
flat angles C4'-P-C4' energy: -61.743
flat angles P-C4'-P energy: -46.992
tors. eta vs tors. theta energy: -57.548
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -796.785814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.785814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.955308 (E_RNA)
where:
Base-Base interactions energy: -530.026
where: short stacking energy: -230.869
Base-Backbone interact. energy: -0.527
local terms energy: -266.402112
where:
bonds (distance) C4'-P energy: -59.564
bonds (distance) P-C4' energy: -58.577
flat angles C4'-P-C4' energy: -68.187
flat angles P-C4'-P energy: -32.168
tors. eta vs tors. theta energy: -47.906
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -740.618315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.618315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.737234 (E_RNA)
where:
Base-Base interactions energy: -486.397
where: short stacking energy: -223.987
Base-Backbone interact. energy: 0.375
local terms energy: -254.715535
where:
bonds (distance) C4'-P energy: -63.102
bonds (distance) P-C4' energy: -44.745
flat angles C4'-P-C4' energy: -54.041
flat angles P-C4'-P energy: -36.815
tors. eta vs tors. theta energy: -56.013
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -737.019681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.019681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.288577 (E_RNA)
where:
Base-Base interactions energy: -487.374
where: short stacking energy: -207.107
Base-Backbone interact. energy: 8.601
local terms energy: -258.515936
where:
bonds (distance) C4'-P energy: -52.769
bonds (distance) P-C4' energy: -60.293
flat angles C4'-P-C4' energy: -55.406
flat angles P-C4'-P energy: -42.794
tors. eta vs tors. theta energy: -47.253
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -697.021122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.021122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.759587 (E_RNA)
where:
Base-Base interactions energy: -473.274
where: short stacking energy: -203.703
Base-Backbone interact. energy: 1.195
local terms energy: -226.680736
where:
bonds (distance) C4'-P energy: -50.324
bonds (distance) P-C4' energy: -60.250
flat angles C4'-P-C4' energy: -46.936
flat angles P-C4'-P energy: -30.023
tors. eta vs tors. theta energy: -39.147
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -675.552391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.552391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.255799 (E_RNA)
where:
Base-Base interactions energy: -470.240
where: short stacking energy: -201.765
Base-Backbone interact. energy: 0.415
local terms energy: -206.431578
where:
bonds (distance) C4'-P energy: -45.607
bonds (distance) P-C4' energy: -41.111
flat angles C4'-P-C4' energy: -59.708
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -38.422
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1001.058938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.058938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.411124 (E_RNA)
where:
Base-Base interactions energy: -693.540
where: short stacking energy: -281.722
Base-Backbone interact. energy: -0.875
local terms energy: -309.996461
where:
bonds (distance) C4'-P energy: -59.925
bonds (distance) P-C4' energy: -67.157
flat angles C4'-P-C4' energy: -68.385
flat angles P-C4'-P energy: -41.668
tors. eta vs tors. theta energy: -72.861
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -948.826672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.826672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.759443 (E_RNA)
where:
Base-Base interactions energy: -650.196
where: short stacking energy: -278.854
Base-Backbone interact. energy: -2.155
local terms energy: -301.407947
where:
bonds (distance) C4'-P energy: -63.793
bonds (distance) P-C4' energy: -62.495
flat angles C4'-P-C4' energy: -67.754
flat angles P-C4'-P energy: -37.117
tors. eta vs tors. theta energy: -70.249
Dist. restrs. and SS energy: 4.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -921.123092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.123092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.587814 (E_RNA)
where:
Base-Base interactions energy: -602.264
where: short stacking energy: -284.682
Base-Backbone interact. energy: -1.037
local terms energy: -318.286955
where:
bonds (distance) C4'-P energy: -67.691
bonds (distance) P-C4' energy: -70.598
flat angles C4'-P-C4' energy: -62.091
flat angles P-C4'-P energy: -49.106
tors. eta vs tors. theta energy: -68.801
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -875.503328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.503328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.076598 (E_RNA)
where:
Base-Base interactions energy: -577.439
where: short stacking energy: -242.094
Base-Backbone interact. energy: -0.380
local terms energy: -300.258312
where:
bonds (distance) C4'-P energy: -57.040
bonds (distance) P-C4' energy: -62.493
flat angles C4'-P-C4' energy: -67.243
flat angles P-C4'-P energy: -46.938
tors. eta vs tors. theta energy: -66.544
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -846.565565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.565565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.465046 (E_RNA)
where:
Base-Base interactions energy: -583.672
where: short stacking energy: -254.882
Base-Backbone interact. energy: -0.965
local terms energy: -262.828342
where:
bonds (distance) C4'-P energy: -60.931
bonds (distance) P-C4' energy: -54.552
flat angles C4'-P-C4' energy: -58.963
flat angles P-C4'-P energy: -31.668
tors. eta vs tors. theta energy: -56.715
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -808.334393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.334393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.649885 (E_RNA)
where:
Base-Base interactions energy: -547.356
where: short stacking energy: -235.309
Base-Backbone interact. energy: 2.255
local terms energy: -263.548758
where:
bonds (distance) C4'-P energy: -48.993
bonds (distance) P-C4' energy: -71.100
flat angles C4'-P-C4' energy: -60.226
flat angles P-C4'-P energy: -35.038
tors. eta vs tors. theta energy: -48.191
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -727.828569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.828569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.764177 (E_RNA)
where:
Base-Base interactions energy: -489.591
where: short stacking energy: -218.642
Base-Backbone interact. energy: 5.078
local terms energy: -244.251393
where:
bonds (distance) C4'-P energy: -57.674
bonds (distance) P-C4' energy: -52.795
flat angles C4'-P-C4' energy: -48.399
flat angles P-C4'-P energy: -34.081
tors. eta vs tors. theta energy: -51.302
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -717.414282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.414282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.003824 (E_RNA)
where:
Base-Base interactions energy: -492.164
where: short stacking energy: -218.899
Base-Backbone interact. energy: -1.475
local terms energy: -224.364581
where:
bonds (distance) C4'-P energy: -36.481
bonds (distance) P-C4' energy: -46.475
flat angles C4'-P-C4' energy: -68.207
flat angles P-C4'-P energy: -26.602
tors. eta vs tors. theta energy: -46.600
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -672.106682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.106682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.798194 (E_RNA)
where:
Base-Base interactions energy: -462.668
where: short stacking energy: -196.230
Base-Backbone interact. energy: 2.885
local terms energy: -213.015317
where:
bonds (distance) C4'-P energy: -49.942
bonds (distance) P-C4' energy: -53.543
flat angles C4'-P-C4' energy: -60.632
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -25.792
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -708.480215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.480215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.274554 (E_RNA)
where:
Base-Base interactions energy: -471.872
where: short stacking energy: -201.629
Base-Backbone interact. energy: 2.415
local terms energy: -240.817373
where:
bonds (distance) C4'-P energy: -51.917
bonds (distance) P-C4' energy: -57.959
flat angles C4'-P-C4' energy: -61.876
flat angles P-C4'-P energy: -34.509
tors. eta vs tors. theta energy: -34.556
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1009.915578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.915578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.407344 (E_RNA)
where:
Base-Base interactions energy: -680.836
where: short stacking energy: -304.318
Base-Backbone interact. energy: -0.228
local terms energy: -329.342996
where:
bonds (distance) C4'-P energy: -62.317
bonds (distance) P-C4' energy: -65.206
flat angles C4'-P-C4' energy: -73.216
flat angles P-C4'-P energy: -48.153
tors. eta vs tors. theta energy: -80.451
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -965.520480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.520480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.187069 (E_RNA)
where:
Base-Base interactions energy: -656.705
where: short stacking energy: -284.092
Base-Backbone interact. energy: -0.809
local terms energy: -313.673430
where:
bonds (distance) C4'-P energy: -62.055
bonds (distance) P-C4' energy: -61.711
flat angles C4'-P-C4' energy: -67.833
flat angles P-C4'-P energy: -48.927
tors. eta vs tors. theta energy: -73.148
Dist. restrs. and SS energy: 5.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -928.564691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.564691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.997404 (E_RNA)
where:
Base-Base interactions energy: -619.441
where: short stacking energy: -295.541
Base-Backbone interact. energy: -1.518
local terms energy: -308.038173
where:
bonds (distance) C4'-P energy: -61.059
bonds (distance) P-C4' energy: -63.411
flat angles C4'-P-C4' energy: -67.522
flat angles P-C4'-P energy: -39.790
tors. eta vs tors. theta energy: -76.257
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -895.737263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.737263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.202589 (E_RNA)
where:
Base-Base interactions energy: -604.936
where: short stacking energy: -277.330
Base-Backbone interact. energy: -0.687
local terms energy: -291.579551
where:
bonds (distance) C4'-P energy: -52.768
bonds (distance) P-C4' energy: -61.888
flat angles C4'-P-C4' energy: -68.126
flat angles P-C4'-P energy: -38.904
tors. eta vs tors. theta energy: -69.894
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -851.194992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.194992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.680840 (E_RNA)
where:
Base-Base interactions energy: -587.846
where: short stacking energy: -266.488
Base-Backbone interact. energy: 0.158
local terms energy: -263.992737
where:
bonds (distance) C4'-P energy: -54.668
bonds (distance) P-C4' energy: -54.434
flat angles C4'-P-C4' energy: -62.478
flat angles P-C4'-P energy: -30.840
tors. eta vs tors. theta energy: -61.573
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -806.875921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.875921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.295697 (E_RNA)
where:
Base-Base interactions energy: -522.803
where: short stacking energy: -230.610
Base-Backbone interact. energy: -0.279
local terms energy: -284.214032
where:
bonds (distance) C4'-P energy: -53.220
bonds (distance) P-C4' energy: -67.671
flat angles C4'-P-C4' energy: -61.025
flat angles P-C4'-P energy: -42.622
tors. eta vs tors. theta energy: -59.676
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -774.075838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.075838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.465635 (E_RNA)
where:
Base-Base interactions energy: -515.230
where: short stacking energy: -219.894
Base-Backbone interact. energy: -2.282
local terms energy: -256.954067
where:
bonds (distance) C4'-P energy: -49.918
bonds (distance) P-C4' energy: -65.840
flat angles C4'-P-C4' energy: -59.987
flat angles P-C4'-P energy: -39.294
tors. eta vs tors. theta energy: -41.916
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -724.836930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.836930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.406160 (E_RNA)
where:
Base-Base interactions energy: -483.175
where: short stacking energy: -200.700
Base-Backbone interact. energy: -1.080
local terms energy: -241.150970
where:
bonds (distance) C4'-P energy: -40.265
bonds (distance) P-C4' energy: -64.526
flat angles C4'-P-C4' energy: -56.540
flat angles P-C4'-P energy: -31.963
tors. eta vs tors. theta energy: -47.858
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -687.819944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.819944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.257291 (E_RNA)
where:
Base-Base interactions energy: -457.903
where: short stacking energy: -192.093
Base-Backbone interact. energy: -2.174
local terms energy: -228.180167
where:
bonds (distance) C4'-P energy: -63.639
bonds (distance) P-C4' energy: -43.667
flat angles C4'-P-C4' energy: -52.143
flat angles P-C4'-P energy: -28.943
tors. eta vs tors. theta energy: -39.788
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -691.049019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.049019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.407802 (E_RNA)
where:
Base-Base interactions energy: -459.631
where: short stacking energy: -194.510
Base-Backbone interact. energy: -1.408
local terms energy: -230.368935
where:
bonds (distance) C4'-P energy: -43.875
bonds (distance) P-C4' energy: -56.666
flat angles C4'-P-C4' energy: -61.638
flat angles P-C4'-P energy: -29.685
tors. eta vs tors. theta energy: -38.505
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1004.787144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.787144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.150943 (E_RNA)
where:
Base-Base interactions energy: -680.955
where: short stacking energy: -286.961
Base-Backbone interact. energy: -1.177
local terms energy: -323.018915
where:
bonds (distance) C4'-P energy: -64.573
bonds (distance) P-C4' energy: -65.984
flat angles C4'-P-C4' energy: -71.345
flat angles P-C4'-P energy: -47.157
tors. eta vs tors. theta energy: -73.960
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -946.407902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.407902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.020474 (E_RNA)
where:
Base-Base interactions energy: -635.599
where: short stacking energy: -273.009
Base-Backbone interact. energy: 1.952
local terms energy: -317.374064
where:
bonds (distance) C4'-P energy: -62.737
bonds (distance) P-C4' energy: -62.088
flat angles C4'-P-C4' energy: -71.996
flat angles P-C4'-P energy: -49.788
tors. eta vs tors. theta energy: -70.765
Dist. restrs. and SS energy: 4.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -905.783131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.783131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.350302 (E_RNA)
where:
Base-Base interactions energy: -599.122
where: short stacking energy: -284.851
Base-Backbone interact. energy: -3.654
local terms energy: -303.574592
where:
bonds (distance) C4'-P energy: -60.722
bonds (distance) P-C4' energy: -59.446
flat angles C4'-P-C4' energy: -70.891
flat angles P-C4'-P energy: -45.240
tors. eta vs tors. theta energy: -67.276
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -908.699444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.699444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.448485 (E_RNA)
where:
Base-Base interactions energy: -594.620
where: short stacking energy: -277.254
Base-Backbone interact. energy: -0.609
local terms energy: -318.219417
where:
bonds (distance) C4'-P energy: -64.302
bonds (distance) P-C4' energy: -63.209
flat angles C4'-P-C4' energy: -71.156
flat angles P-C4'-P energy: -44.029
tors. eta vs tors. theta energy: -75.524
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: 5, replica: 10
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -844.564061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.564061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.931665 (E_RNA)
where:
Base-Base interactions energy: -568.496
where: short stacking energy: -230.950
Base-Backbone interact. energy: -0.147
local terms energy: -276.288753
where:
bonds (distance) C4'-P energy: -53.752
bonds (distance) P-C4' energy: -57.286
flat angles C4'-P-C4' energy: -68.571
flat angles P-C4'-P energy: -43.731
tors. eta vs tors. theta energy: -52.950
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -804.723137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.723137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.869230 (E_RNA)
where:
Base-Base interactions energy: -538.051
where: short stacking energy: -233.649
Base-Backbone interact. energy: 2.153
local terms energy: -268.970874
where:
bonds (distance) C4'-P energy: -57.145
bonds (distance) P-C4' energy: -55.276
flat angles C4'-P-C4' energy: -58.040
flat angles P-C4'-P energy: -44.532
tors. eta vs tors. theta energy: -53.977
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -735.847503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.847503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.097015 (E_RNA)
where:
Base-Base interactions energy: -502.698
where: short stacking energy: -205.930
Base-Backbone interact. energy: -1.691
local terms energy: -231.707733
where:
bonds (distance) C4'-P energy: -46.881
bonds (distance) P-C4' energy: -53.360
flat angles C4'-P-C4' energy: -51.627
flat angles P-C4'-P energy: -39.046
tors. eta vs tors. theta energy: -40.794
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -736.020946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.020946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.282366 (E_RNA)
where:
Base-Base interactions energy: -505.934
where: short stacking energy: -210.692
Base-Backbone interact. energy: 0.387
local terms energy: -231.735783
where:
bonds (distance) C4'-P energy: -49.339
bonds (distance) P-C4' energy: -53.016
flat angles C4'-P-C4' energy: -56.078
flat angles P-C4'-P energy: -32.290
tors. eta vs tors. theta energy: -41.012
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -707.033680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.033680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.890695 (E_RNA)
where:
Base-Base interactions energy: -477.887
where: short stacking energy: -214.232
Base-Backbone interact. energy: -1.254
local terms energy: -228.750576
where:
bonds (distance) C4'-P energy: -47.488
bonds (distance) P-C4' energy: -35.757
flat angles C4'-P-C4' energy: -67.208
flat angles P-C4'-P energy: -32.859
tors. eta vs tors. theta energy: -45.439
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: 10, replica: 1
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -663.915818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.915818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.893903 (E_RNA)
where:
Base-Base interactions energy: -430.203
where: short stacking energy: -193.049
Base-Backbone interact. energy: -0.503
local terms energy: -239.188321
where:
bonds (distance) C4'-P energy: -56.468
bonds (distance) P-C4' energy: -48.284
flat angles C4'-P-C4' energy: -50.151
flat angles P-C4'-P energy: -35.170
tors. eta vs tors. theta energy: -49.116
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: 1, replica: 2
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1028.702253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.702253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.888085 (E_RNA)
where:
Base-Base interactions energy: -692.641
where: short stacking energy: -310.690
Base-Backbone interact. energy: -1.364
local terms energy: -334.883430
where:
bonds (distance) C4'-P energy: -63.163
bonds (distance) P-C4' energy: -72.593
flat angles C4'-P-C4' energy: -74.673
flat angles P-C4'-P energy: -45.462
tors. eta vs tors. theta energy: -78.992
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -961.419166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.419166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.912307 (E_RNA)
where:
Base-Base interactions energy: -651.312
where: short stacking energy: -274.338
Base-Backbone interact. energy: -1.080
local terms energy: -315.520326
where:
bonds (distance) C4'-P energy: -60.648
bonds (distance) P-C4' energy: -59.627
flat angles C4'-P-C4' energy: -73.434
flat angles P-C4'-P energy: -45.909
tors. eta vs tors. theta energy: -75.902
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: 3, replica: 5
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -917.435635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.435635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.796162 (E_RNA)
where:
Base-Base interactions energy: -604.453
where: short stacking energy: -281.859
Base-Backbone interact. energy: -2.682
local terms energy: -310.660917
where:
bonds (distance) C4'-P energy: -64.170
bonds (distance) P-C4' energy: -58.691
flat angles C4'-P-C4' energy: -68.288
flat angles P-C4'-P energy: -43.624
tors. eta vs tors. theta energy: -75.888
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -910.284156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.284156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.207450 (E_RNA)
where:
Base-Base interactions energy: -615.867
where: short stacking energy: -288.645
Base-Backbone interact. energy: 2.899
local terms energy: -299.239968
where:
bonds (distance) C4'-P energy: -56.855
bonds (distance) P-C4' energy: -66.247
flat angles C4'-P-C4' energy: -66.228
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -63.352
Dist. restrs. and SS energy: 1.923 (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: 10
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -839.118382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.118382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.374837 (E_RNA)
where:
Base-Base interactions energy: -573.648
where: short stacking energy: -252.591
Base-Backbone interact. energy: 1.019
local terms energy: -266.745773
where:
bonds (distance) C4'-P energy: -64.409
bonds (distance) P-C4' energy: -46.873
flat angles C4'-P-C4' energy: -66.993
flat angles P-C4'-P energy: -36.408
tors. eta vs tors. theta energy: -52.063
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -809.762253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.762253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.596071 (E_RNA)
where:
Base-Base interactions energy: -539.255
where: short stacking energy: -219.167
Base-Backbone interact. energy: 2.574
local terms energy: -275.914753
where:
bonds (distance) C4'-P energy: -58.551
bonds (distance) P-C4' energy: -61.160
flat angles C4'-P-C4' energy: -59.528
flat angles P-C4'-P energy: -45.334
tors. eta vs tors. theta energy: -51.342
Dist. restrs. and SS energy: 2.834 (S_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: 19
Temperature: 1.200000
Total energy: -746.228033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.228033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.687947 (E_RNA)
where:
Base-Base interactions energy: -501.649
where: short stacking energy: -217.587
Base-Backbone interact. energy: -0.036
local terms energy: -245.002717
where:
bonds (distance) C4'-P energy: -60.069
bonds (distance) P-C4' energy: -49.749
flat angles C4'-P-C4' energy: -66.523
flat angles P-C4'-P energy: -27.264
tors. eta vs tors. theta energy: -41.397
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -755.160878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.160878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.503705 (E_RNA)
where:
Base-Base interactions energy: -504.402
where: short stacking energy: -214.596
Base-Backbone interact. energy: 0.704
local terms energy: -251.806202
where:
bonds (distance) C4'-P energy: -53.692
bonds (distance) P-C4' energy: -43.547
flat angles C4'-P-C4' energy: -62.675
flat angles P-C4'-P energy: -45.298
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -711.113171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.113171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.795041 (E_RNA)
where:
Base-Base interactions energy: -474.926
where: short stacking energy: -208.652
Base-Backbone interact. energy: -1.032
local terms energy: -235.836322
where:
bonds (distance) C4'-P energy: -47.918
bonds (distance) P-C4' energy: -44.669
flat angles C4'-P-C4' energy: -52.322
flat angles P-C4'-P energy: -38.646
tors. eta vs tors. theta energy: -52.281
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -695.130991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.130991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.575215 (E_RNA)
where:
Base-Base interactions energy: -464.285
where: short stacking energy: -177.982
Base-Backbone interact. energy: -1.562
local terms energy: -229.728099
where:
bonds (distance) C4'-P energy: -59.569
bonds (distance) P-C4' energy: -51.614
flat angles C4'-P-C4' energy: -45.153
flat angles P-C4'-P energy: -23.700
tors. eta vs tors. theta energy: -49.692
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1016.835283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.835283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.347425 (E_RNA)
where:
Base-Base interactions energy: -695.165
where: short stacking energy: -300.211
Base-Backbone interact. energy: -1.941
local terms energy: -320.241247
where:
bonds (distance) C4'-P energy: -61.437
bonds (distance) P-C4' energy: -70.520
flat angles C4'-P-C4' energy: -63.850
flat angles P-C4'-P energy: -41.134
tors. eta vs tors. theta energy: -83.301
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -956.718468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.718468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.236022 (E_RNA)
where:
Base-Base interactions energy: -669.138
where: short stacking energy: -279.828
Base-Backbone interact. energy: -0.651
local terms energy: -294.447241
where:
bonds (distance) C4'-P energy: -53.452
bonds (distance) P-C4' energy: -68.722
flat angles C4'-P-C4' energy: -64.422
flat angles P-C4'-P energy: -46.060
tors. eta vs tors. theta energy: -61.790
Dist. restrs. and SS energy: 7.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -943.673080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.673080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.104205 (E_RNA)
where:
Base-Base interactions energy: -648.887
where: short stacking energy: -282.903
Base-Backbone interact. energy: -0.481
local terms energy: -294.736229
where:
bonds (distance) C4'-P energy: -58.987
bonds (distance) P-C4' energy: -58.050
flat angles C4'-P-C4' energy: -66.799
flat angles P-C4'-P energy: -38.939
tors. eta vs tors. theta energy: -71.961
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -886.074861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.074861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.990399 (E_RNA)
where:
Base-Base interactions energy: -621.212
where: short stacking energy: -259.118
Base-Backbone interact. energy: 0.506
local terms energy: -270.284458
where:
bonds (distance) C4'-P energy: -53.569
bonds (distance) P-C4' energy: -64.015
flat angles C4'-P-C4' energy: -64.812
flat angles P-C4'-P energy: -38.374
tors. eta vs tors. theta energy: -49.514
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: 9
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -833.865918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.865918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.665904 (E_RNA)
where:
Base-Base interactions energy: -560.672
where: short stacking energy: -264.023
Base-Backbone interact. energy: -1.982
local terms energy: -272.011782
where:
bonds (distance) C4'-P energy: -54.717
bonds (distance) P-C4' energy: -55.735
flat angles C4'-P-C4' energy: -57.780
flat angles P-C4'-P energy: -34.958
tors. eta vs tors. theta energy: -68.822
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -834.113154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.113154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.541853 (E_RNA)
where:
Base-Base interactions energy: -582.527
where: short stacking energy: -259.565
Base-Backbone interact. energy: -1.481
local terms energy: -250.533661
where:
bonds (distance) C4'-P energy: -57.515
bonds (distance) P-C4' energy: -58.699
flat angles C4'-P-C4' energy: -41.217
flat angles P-C4'-P energy: -30.716
tors. eta vs tors. theta energy: -62.386
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -791.252389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.252389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.489857 (E_RNA)
where:
Base-Base interactions energy: -524.633
where: short stacking energy: -218.797
Base-Backbone interact. energy: 2.887
local terms energy: -269.744310
where:
bonds (distance) C4'-P energy: -62.422
bonds (distance) P-C4' energy: -60.642
flat angles C4'-P-C4' energy: -60.395
flat angles P-C4'-P energy: -39.703
tors. eta vs tors. theta energy: -46.583
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -724.944766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.944766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.391564 (E_RNA)
where:
Base-Base interactions energy: -495.038
where: short stacking energy: -214.108
Base-Backbone interact. energy: -0.502
local terms energy: -229.851256
where:
bonds (distance) C4'-P energy: -50.815
bonds (distance) P-C4' energy: -50.404
flat angles C4'-P-C4' energy: -53.628
flat angles P-C4'-P energy: -35.940
tors. eta vs tors. theta energy: -39.065
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: 9, replica: 4
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -715.159972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.159972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.108728 (E_RNA)
where:
Base-Base interactions energy: -466.297
where: short stacking energy: -186.845
Base-Backbone interact. energy: -1.491
local terms energy: -248.320358
where:
bonds (distance) C4'-P energy: -58.144
bonds (distance) P-C4' energy: -58.953
flat angles C4'-P-C4' energy: -65.620
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -41.895
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -675.055182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.055182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.496936 (E_RNA)
where:
Base-Base interactions energy: -459.682
where: short stacking energy: -185.785
Base-Backbone interact. energy: 3.272
local terms energy: -219.087275
where:
bonds (distance) C4'-P energy: -43.936
bonds (distance) P-C4' energy: -50.576
flat angles C4'-P-C4' energy: -52.984
flat angles P-C4'-P energy: -38.989
tors. eta vs tors. theta energy: -32.602
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1020.760444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.760444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.293472 (E_RNA)
where:
Base-Base interactions energy: -668.159
where: short stacking energy: -302.222
Base-Backbone interact. energy: -0.514
local terms energy: -352.621025
where:
bonds (distance) C4'-P energy: -67.242
bonds (distance) P-C4' energy: -71.932
flat angles C4'-P-C4' energy: -78.775
flat angles P-C4'-P energy: -45.313
tors. eta vs tors. theta energy: -89.359
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -966.166829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.166829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.618914 (E_RNA)
where:
Base-Base interactions energy: -642.182
where: short stacking energy: -274.462
Base-Backbone interact. energy: 2.393
local terms energy: -326.830136
where:
bonds (distance) C4'-P energy: -64.045
bonds (distance) P-C4' energy: -62.910
flat angles C4'-P-C4' energy: -70.891
flat angles P-C4'-P energy: -54.816
tors. eta vs tors. theta energy: -74.168
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -927.643771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.643771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.173222 (E_RNA)
where:
Base-Base interactions energy: -625.239
where: short stacking energy: -265.062
Base-Backbone interact. energy: -0.443
local terms energy: -309.491135
where:
bonds (distance) C4'-P energy: -64.111
bonds (distance) P-C4' energy: -59.353
flat angles C4'-P-C4' energy: -65.697
flat angles P-C4'-P energy: -50.902
tors. eta vs tors. theta energy: -69.428
Dist. restrs. and SS energy: 7.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -923.396659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.396659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.147144 (E_RNA)
where:
Base-Base interactions energy: -639.522
where: short stacking energy: -282.215
Base-Backbone interact. energy: -1.802
local terms energy: -287.822689
where:
bonds (distance) C4'-P energy: -63.806
bonds (distance) P-C4' energy: -58.576
flat angles C4'-P-C4' energy: -63.521
flat angles P-C4'-P energy: -31.996
tors. eta vs tors. theta energy: -69.923
Dist. restrs. and SS energy: 5.750 (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: 9
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -850.101806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.101806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.390795 (E_RNA)
where:
Base-Base interactions energy: -563.393
where: short stacking energy: -244.539
Base-Backbone interact. energy: -0.234
local terms energy: -287.764746
where:
bonds (distance) C4'-P energy: -59.719
bonds (distance) P-C4' energy: -66.839
flat angles C4'-P-C4' energy: -66.959
flat angles P-C4'-P energy: -37.671
tors. eta vs tors. theta energy: -56.577
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -800.935917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.935917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.504820 (E_RNA)
where:
Base-Base interactions energy: -540.509
where: short stacking energy: -234.805
Base-Backbone interact. energy: 2.043
local terms energy: -263.039180
where:
bonds (distance) C4'-P energy: -50.400
bonds (distance) P-C4' energy: -56.493
flat angles C4'-P-C4' energy: -53.906
flat angles P-C4'-P energy: -46.302
tors. eta vs tors. theta energy: -55.938
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -788.092082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.092082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.954836 (E_RNA)
where:
Base-Base interactions energy: -532.529
where: short stacking energy: -208.833
Base-Backbone interact. energy: 2.859
local terms energy: -259.283993
where:
bonds (distance) C4'-P energy: -57.115
bonds (distance) P-C4' energy: -69.142
flat angles C4'-P-C4' energy: -51.497
flat angles P-C4'-P energy: -41.763
tors. eta vs tors. theta energy: -39.767
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -738.260340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.260340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.998643 (E_RNA)
where:
Base-Base interactions energy: -498.216
where: short stacking energy: -210.219
Base-Backbone interact. energy: -1.228
local terms energy: -239.554545
where:
bonds (distance) C4'-P energy: -48.176
bonds (distance) P-C4' energy: -57.863
flat angles C4'-P-C4' energy: -62.937
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -48.013
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -690.876813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.876813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.206712 (E_RNA)
where:
Base-Base interactions energy: -469.839
where: short stacking energy: -203.858
Base-Backbone interact. energy: 1.184
local terms energy: -222.551938
where:
bonds (distance) C4'-P energy: -41.718
bonds (distance) P-C4' energy: -44.680
flat angles C4'-P-C4' energy: -62.537
flat angles P-C4'-P energy: -26.975
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -670.391315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.391315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.887574 (E_RNA)
where:
Base-Base interactions energy: -434.944
where: short stacking energy: -186.930
Base-Backbone interact. energy: -1.101
local terms energy: -234.842677
where:
bonds (distance) C4'-P energy: -39.066
bonds (distance) P-C4' energy: -58.092
flat angles C4'-P-C4' energy: -61.418
flat angles P-C4'-P energy: -41.342
tors. eta vs tors. theta energy: -34.925
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: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -999.919399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.371212 (E_RNA)
where:
Base-Base interactions energy: -687.814
where: short stacking energy: -311.069
Base-Backbone interact. energy: -1.199
local terms energy: -313.358206
where:
bonds (distance) C4'-P energy: -60.814
bonds (distance) P-C4' energy: -57.575
flat angles C4'-P-C4' energy: -75.419
flat angles P-C4'-P energy: -39.081
tors. eta vs tors. theta energy: -80.468
Dist. restrs. and SS energy: 2.452 (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: 5
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -985.704633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.704633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.313600 (E_RNA)
where:
Base-Base interactions energy: -669.481
where: short stacking energy: -285.797
Base-Backbone interact. energy: -3.599
local terms energy: -313.234454
where:
bonds (distance) C4'-P energy: -64.291
bonds (distance) P-C4' energy: -58.530
flat angles C4'-P-C4' energy: -68.165
flat angles P-C4'-P energy: -43.235
tors. eta vs tors. theta energy: -79.013
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -942.597435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.597435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.958478 (E_RNA)
where:
Base-Base interactions energy: -640.612
where: short stacking energy: -267.452
Base-Backbone interact. energy: -1.240
local terms energy: -307.106444
where:
bonds (distance) C4'-P energy: -60.367
bonds (distance) P-C4' energy: -62.826
flat angles C4'-P-C4' energy: -73.091
flat angles P-C4'-P energy: -44.542
tors. eta vs tors. theta energy: -66.280
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: 4, replica: 3
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -952.442364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.442364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.930214 (E_RNA)
where:
Base-Base interactions energy: -654.699
where: short stacking energy: -284.247
Base-Backbone interact. energy: 0.933
local terms energy: -304.164937
where:
bonds (distance) C4'-P energy: -60.248
bonds (distance) P-C4' energy: -48.206
flat angles C4'-P-C4' energy: -69.724
flat angles P-C4'-P energy: -47.235
tors. eta vs tors. theta energy: -78.752
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: 5, replica: 8
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -863.961178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.961178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.369430 (E_RNA)
where:
Base-Base interactions energy: -589.868
where: short stacking energy: -262.283
Base-Backbone interact. energy: -1.658
local terms energy: -272.843508
where:
bonds (distance) C4'-P energy: -60.680
bonds (distance) P-C4' energy: -57.988
flat angles C4'-P-C4' energy: -59.007
flat angles P-C4'-P energy: -37.049
tors. eta vs tors. theta energy: -58.119
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -843.381370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.381370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.846069 (E_RNA)
where:
Base-Base interactions energy: -564.687
where: short stacking energy: -255.856
Base-Backbone interact. energy: 1.492
local terms energy: -280.651032
where:
bonds (distance) C4'-P energy: -55.585
bonds (distance) P-C4' energy: -67.061
flat angles C4'-P-C4' energy: -65.595
flat angles P-C4'-P energy: -27.966
tors. eta vs tors. theta energy: -64.444
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -756.499716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.499716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.380142 (E_RNA)
where:
Base-Base interactions energy: -515.995
where: short stacking energy: -209.142
Base-Backbone interact. energy: -1.041
local terms energy: -240.344567
where:
bonds (distance) C4'-P energy: -61.258
bonds (distance) P-C4' energy: -48.898
flat angles C4'-P-C4' energy: -55.522
flat angles P-C4'-P energy: -32.126
tors. eta vs tors. theta energy: -42.539
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -754.948977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.948977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.490967 (E_RNA)
where:
Base-Base interactions energy: -498.183
where: short stacking energy: -228.263
Base-Backbone interact. energy: 0.800
local terms energy: -258.108065
where:
bonds (distance) C4'-P energy: -49.361
bonds (distance) P-C4' energy: -59.394
flat angles C4'-P-C4' energy: -61.811
flat angles P-C4'-P energy: -41.918
tors. eta vs tors. theta energy: -45.623
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -694.920644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.920644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.653633 (E_RNA)
where:
Base-Base interactions energy: -453.536
where: short stacking energy: -173.791
Base-Backbone interact. energy: -0.422
local terms energy: -241.696317
where:
bonds (distance) C4'-P energy: -54.414
bonds (distance) P-C4' energy: -63.236
flat angles C4'-P-C4' energy: -57.145
flat angles P-C4'-P energy: -32.011
tors. eta vs tors. theta energy: -34.890
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -666.026610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.026610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.492543 (E_RNA)
where:
Base-Base interactions energy: -446.380
where: short stacking energy: -171.668
Base-Backbone interact. energy: 0.198
local terms energy: -220.311091
where:
bonds (distance) C4'-P energy: -41.613
bonds (distance) P-C4' energy: -61.609
flat angles C4'-P-C4' energy: -50.699
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -39.591
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1020.625127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.625127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.050914 (E_RNA)
where:
Base-Base interactions energy: -696.447
where: short stacking energy: -307.480
Base-Backbone interact. energy: -0.304
local terms energy: -324.299540
where:
bonds (distance) C4'-P energy: -65.223
bonds (distance) P-C4' energy: -66.457
flat angles C4'-P-C4' energy: -71.551
flat angles P-C4'-P energy: -35.684
tors. eta vs tors. theta energy: -85.384
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -988.132051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.132051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.415925 (E_RNA)
where:
Base-Base interactions energy: -679.340
where: short stacking energy: -291.051
Base-Backbone interact. energy: 0.237
local terms energy: -312.313014
where:
bonds (distance) C4'-P energy: -62.023
bonds (distance) P-C4' energy: -57.433
flat angles C4'-P-C4' energy: -77.808
flat angles P-C4'-P energy: -41.889
tors. eta vs tors. theta energy: -73.159
Dist. restrs. and SS energy: 3.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -976.009023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.009023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.989140 (E_RNA)
where:
Base-Base interactions energy: -680.596
where: short stacking energy: -288.352
Base-Backbone interact. energy: 0.255
local terms energy: -297.648730
where:
bonds (distance) C4'-P energy: -59.028
bonds (distance) P-C4' energy: -66.324
flat angles C4'-P-C4' energy: -68.500
flat angles P-C4'-P energy: -39.619
tors. eta vs tors. theta energy: -64.177
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -915.461895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.461895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.994360 (E_RNA)
where:
Base-Base interactions energy: -634.691
where: short stacking energy: -255.811
Base-Backbone interact. energy: -0.223
local terms energy: -285.080181
where:
bonds (distance) C4'-P energy: -51.902
bonds (distance) P-C4' energy: -62.851
flat angles C4'-P-C4' energy: -62.266
flat angles P-C4'-P energy: -41.384
tors. eta vs tors. theta energy: -66.677
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: 5, replica: 8
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -853.495691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.495691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.833826 (E_RNA)
where:
Base-Base interactions energy: -561.107
where: short stacking energy: -247.408
Base-Backbone interact. energy: -1.183
local terms energy: -291.543819
where:
bonds (distance) C4'-P energy: -59.403
bonds (distance) P-C4' energy: -69.033
flat angles C4'-P-C4' energy: -62.496
flat angles P-C4'-P energy: -37.458
tors. eta vs tors. theta energy: -63.152
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -840.127245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.127245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.547624 (E_RNA)
where:
Base-Base interactions energy: -557.785
where: short stacking energy: -236.494
Base-Backbone interact. energy: -1.199
local terms energy: -281.563578
where:
bonds (distance) C4'-P energy: -64.739
bonds (distance) P-C4' energy: -48.302
flat angles C4'-P-C4' energy: -68.547
flat angles P-C4'-P energy: -37.543
tors. eta vs tors. theta energy: -62.433
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -781.844539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.844539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.140358 (E_RNA)
where:
Base-Base interactions energy: -529.207
where: short stacking energy: -205.665
Base-Backbone interact. energy: 1.465
local terms energy: -254.398098
where:
bonds (distance) C4'-P energy: -50.986
bonds (distance) P-C4' energy: -63.001
flat angles C4'-P-C4' energy: -61.925
flat angles P-C4'-P energy: -34.776
tors. eta vs tors. theta energy: -43.709
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -723.795813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.795813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.389279 (E_RNA)
where:
Base-Base interactions energy: -495.775
where: short stacking energy: -209.920
Base-Backbone interact. energy: -2.210
local terms energy: -226.404809
where:
bonds (distance) C4'-P energy: -46.149
bonds (distance) P-C4' energy: -67.102
flat angles C4'-P-C4' energy: -48.002
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -42.000
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -739.493775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.493775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.162748 (E_RNA)
where:
Base-Base interactions energy: -503.485
where: short stacking energy: -204.592
Base-Backbone interact. energy: -0.374
local terms energy: -236.303891
where:
bonds (distance) C4'-P energy: -64.189
bonds (distance) P-C4' energy: -51.273
flat angles C4'-P-C4' energy: -55.379
flat angles P-C4'-P energy: -26.430
tors. eta vs tors. theta energy: -39.033
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -655.728314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.728314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.890928 (E_RNA)
where:
Base-Base interactions energy: -463.329
where: short stacking energy: -191.900
Base-Backbone interact. energy: 3.028
local terms energy: -196.589522
where:
bonds (distance) C4'-P energy: -42.828
bonds (distance) P-C4' energy: -33.319
flat angles C4'-P-C4' energy: -48.726
flat angles P-C4'-P energy: -30.031
tors. eta vs tors. theta energy: -41.685
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1027.947180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.947180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.012146 (E_RNA)
where:
Base-Base interactions energy: -712.319
where: short stacking energy: -317.416
Base-Backbone interact. energy: -0.731
local terms energy: -318.962426
where:
bonds (distance) C4'-P energy: -62.390
bonds (distance) P-C4' energy: -59.938
flat angles C4'-P-C4' energy: -73.197
flat angles P-C4'-P energy: -42.554
tors. eta vs tors. theta energy: -80.883
Dist. restrs. and SS energy: 4.065 (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: 5
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -986.277041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.277041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.633694 (E_RNA)
where:
Base-Base interactions energy: -686.643
where: short stacking energy: -308.600
Base-Backbone interact. energy: -0.628
local terms energy: -299.362512
where:
bonds (distance) C4'-P energy: -56.048
bonds (distance) P-C4' energy: -66.603
flat angles C4'-P-C4' energy: -63.039
flat angles P-C4'-P energy: -40.678
tors. eta vs tors. theta energy: -72.995
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -985.927343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.927343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.438260 (E_RNA)
where:
Base-Base interactions energy: -702.460
where: short stacking energy: -283.995
Base-Backbone interact. energy: -1.235
local terms energy: -284.743133
where:
bonds (distance) C4'-P energy: -42.837
bonds (distance) P-C4' energy: -62.680
flat angles C4'-P-C4' energy: -69.143
flat angles P-C4'-P energy: -43.026
tors. eta vs tors. theta energy: -67.058
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: 4, replica: 3
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -888.580146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.580146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.514490 (E_RNA)
where:
Base-Base interactions energy: -609.015
where: short stacking energy: -264.515
Base-Backbone interact. energy: -0.824
local terms energy: -283.675473
where:
bonds (distance) C4'-P energy: -62.523
bonds (distance) P-C4' energy: -52.468
flat angles C4'-P-C4' energy: -57.048
flat angles P-C4'-P energy: -46.475
tors. eta vs tors. theta energy: -65.161
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -839.380972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.380972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.795730 (E_RNA)
where:
Base-Base interactions energy: -576.580
where: short stacking energy: -259.330
Base-Backbone interact. energy: 0.181
local terms energy: -263.396580
where:
bonds (distance) C4'-P energy: -57.404
bonds (distance) P-C4' energy: -51.123
flat angles C4'-P-C4' energy: -58.818
flat angles P-C4'-P energy: -36.916
tors. eta vs tors. theta energy: -59.136
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -830.038632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.038632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.524249 (E_RNA)
where:
Base-Base interactions energy: -559.159
where: short stacking energy: -217.967
Base-Backbone interact. energy: -2.871
local terms energy: -269.493804
where:
bonds (distance) C4'-P energy: -59.926
bonds (distance) P-C4' energy: -55.353
flat angles C4'-P-C4' energy: -59.434
flat angles P-C4'-P energy: -41.698
tors. eta vs tors. theta energy: -53.082
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -730.330473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.330473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.624338 (E_RNA)
where:
Base-Base interactions energy: -503.239
where: short stacking energy: -200.972
Base-Backbone interact. energy: 0.584
local terms energy: -230.968911
where:
bonds (distance) C4'-P energy: -48.026
bonds (distance) P-C4' energy: -57.114
flat angles C4'-P-C4' energy: -54.671
flat angles P-C4'-P energy: -35.820
tors. eta vs tors. theta energy: -35.338
Dist. restrs. and SS energy: 3.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -750.592398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.592398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.147346 (E_RNA)
where:
Base-Base interactions energy: -510.031
where: short stacking energy: -223.960
Base-Backbone interact. energy: -0.812
local terms energy: -240.303954
where:
bonds (distance) C4'-P energy: -56.746
bonds (distance) P-C4' energy: -52.422
flat angles C4'-P-C4' energy: -52.025
flat angles P-C4'-P energy: -37.462
tors. eta vs tors. theta energy: -41.648
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -664.339542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.339542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.425897 (E_RNA)
where:
Base-Base interactions energy: -457.909
where: short stacking energy: -202.886
Base-Backbone interact. energy: -0.158
local terms energy: -207.358791
where:
bonds (distance) C4'-P energy: -45.285
bonds (distance) P-C4' energy: -41.684
flat angles C4'-P-C4' energy: -51.094
flat angles P-C4'-P energy: -33.306
tors. eta vs tors. theta energy: -35.990
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -672.964635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.964635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.047278 (E_RNA)
where:
Base-Base interactions energy: -463.802
where: short stacking energy: -201.774
Base-Backbone interact. energy: 2.481
local terms energy: -212.726490
where:
bonds (distance) C4'-P energy: -41.598
bonds (distance) P-C4' energy: -51.872
flat angles C4'-P-C4' energy: -52.012
flat angles P-C4'-P energy: -32.894
tors. eta vs tors. theta energy: -34.351
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1032.164192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.164192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.814972 (E_RNA)
where:
Base-Base interactions energy: -704.603
where: short stacking energy: -308.531
Base-Backbone interact. energy: 0.184
local terms energy: -330.395173
where:
bonds (distance) C4'-P energy: -61.755
bonds (distance) P-C4' energy: -69.184
flat angles C4'-P-C4' energy: -74.311
flat angles P-C4'-P energy: -44.762
tors. eta vs tors. theta energy: -80.383
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1007.984861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.984861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.745010 (E_RNA)
where:
Base-Base interactions energy: -705.180
where: short stacking energy: -295.019
Base-Backbone interact. energy: -1.503
local terms energy: -303.062530
where:
bonds (distance) C4'-P energy: -65.113
bonds (distance) P-C4' energy: -64.036
flat angles C4'-P-C4' energy: -69.005
flat angles P-C4'-P energy: -30.562
tors. eta vs tors. theta energy: -74.347
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -988.917215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.917215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.410909 (E_RNA)
where:
Base-Base interactions energy: -686.160
where: short stacking energy: -277.964
Base-Backbone interact. energy: 5.487
local terms energy: -308.738206
where:
bonds (distance) C4'-P energy: -60.267
bonds (distance) P-C4' energy: -63.652
flat angles C4'-P-C4' energy: -65.280
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -75.051
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -922.338652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.338652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.507207 (E_RNA)
where:
Base-Base interactions energy: -633.558
where: short stacking energy: -266.920
Base-Backbone interact. energy: -1.349
local terms energy: -290.600561
where:
bonds (distance) C4'-P energy: -54.621
bonds (distance) P-C4' energy: -53.569
flat angles C4'-P-C4' energy: -71.941
flat angles P-C4'-P energy: -38.721
tors. eta vs tors. theta energy: -71.748
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -862.184334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.184334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.449596 (E_RNA)
where:
Base-Base interactions energy: -573.454
where: short stacking energy: -247.696
Base-Backbone interact. energy: 0.550
local terms energy: -289.545999
where:
bonds (distance) C4'-P energy: -57.923
bonds (distance) P-C4' energy: -65.579
flat angles C4'-P-C4' energy: -71.157
flat angles P-C4'-P energy: -36.511
tors. eta vs tors. theta energy: -58.376
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -815.564001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.564001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.178616 (E_RNA)
where:
Base-Base interactions energy: -551.004
where: short stacking energy: -218.289
Base-Backbone interact. energy: -1.555
local terms energy: -263.619615
where:
bonds (distance) C4'-P energy: -54.917
bonds (distance) P-C4' energy: -61.396
flat angles C4'-P-C4' energy: -58.909
flat angles P-C4'-P energy: -32.967
tors. eta vs tors. theta energy: -55.430
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -744.628903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.628903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.036450 (E_RNA)
where:
Base-Base interactions energy: -517.941
where: short stacking energy: -216.943
Base-Backbone interact. energy: -2.401
local terms energy: -224.694509
where:
bonds (distance) C4'-P energy: -48.726
bonds (distance) P-C4' energy: -54.777
flat angles C4'-P-C4' energy: -51.031
flat angles P-C4'-P energy: -31.706
tors. eta vs tors. theta energy: -38.455
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -732.524574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.524574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.737152 (E_RNA)
where:
Base-Base interactions energy: -504.352
where: short stacking energy: -204.541
Base-Backbone interact. energy: 3.214
local terms energy: -231.599276
where:
bonds (distance) C4'-P energy: -42.093
bonds (distance) P-C4' energy: -61.434
flat angles C4'-P-C4' energy: -72.361
flat angles P-C4'-P energy: -18.384
tors. eta vs tors. theta energy: -37.327
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -685.893879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.893879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.893850 (E_RNA)
where:
Base-Base interactions energy: -455.449
where: short stacking energy: -205.830
Base-Backbone interact. energy: -0.408
local terms energy: -231.037005
where:
bonds (distance) C4'-P energy: -53.515
bonds (distance) P-C4' energy: -53.503
flat angles C4'-P-C4' energy: -52.978
flat angles P-C4'-P energy: -34.668
tors. eta vs tors. theta energy: -36.373
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -649.005779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.005779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.627825 (E_RNA)
where:
Base-Base interactions energy: -435.935
where: short stacking energy: -192.660
Base-Backbone interact. energy: 2.733
local terms energy: -216.425788
where:
bonds (distance) C4'-P energy: -53.142
bonds (distance) P-C4' energy: -62.639
flat angles C4'-P-C4' energy: -38.608
flat angles P-C4'-P energy: -27.035
tors. eta vs tors. theta energy: -35.001
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1002.728810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.728810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.484878 (E_RNA)
where:
Base-Base interactions energy: -676.831
where: short stacking energy: -299.699
Base-Backbone interact. energy: -0.047
local terms energy: -328.606903
where:
bonds (distance) C4'-P energy: -62.106
bonds (distance) P-C4' energy: -67.230
flat angles C4'-P-C4' energy: -72.929
flat angles P-C4'-P energy: -42.992
tors. eta vs tors. theta energy: -83.350
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1013.522105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.522105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.364223 (E_RNA)
where:
Base-Base interactions energy: -682.640
where: short stacking energy: -291.744
Base-Backbone interact. energy: 2.402
local terms energy: -339.125800
where:
bonds (distance) C4'-P energy: -71.499
bonds (distance) P-C4' energy: -61.154
flat angles C4'-P-C4' energy: -74.419
flat angles P-C4'-P energy: -55.343
tors. eta vs tors. theta energy: -76.711
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: 3, replica: 5
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1016.127674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.127674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.528614 (E_RNA)
where:
Base-Base interactions energy: -694.381
where: short stacking energy: -290.929
Base-Backbone interact. energy: -4.328
local terms energy: -317.819992
where:
bonds (distance) C4'-P energy: -62.827
bonds (distance) P-C4' energy: -68.519
flat angles C4'-P-C4' energy: -70.529
flat angles P-C4'-P energy: -32.470
tors. eta vs tors. theta energy: -83.476
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -915.463476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.463476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.656024 (E_RNA)
where:
Base-Base interactions energy: -623.291
where: short stacking energy: -265.635
Base-Backbone interact. energy: 0.191
local terms energy: -295.555916
where:
bonds (distance) C4'-P energy: -60.530
bonds (distance) P-C4' energy: -61.005
flat angles C4'-P-C4' energy: -69.841
flat angles P-C4'-P energy: -39.723
tors. eta vs tors. theta energy: -64.456
Dist. restrs. and SS energy: 3.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -850.069335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.069335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.612915 (E_RNA)
where:
Base-Base interactions energy: -576.645
where: short stacking energy: -222.311
Base-Backbone interact. energy: -2.039
local terms energy: -271.928850
where:
bonds (distance) C4'-P energy: -65.883
bonds (distance) P-C4' energy: -54.858
flat angles C4'-P-C4' energy: -56.100
flat angles P-C4'-P energy: -37.234
tors. eta vs tors. theta energy: -57.854
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -813.839394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.839394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.966639 (E_RNA)
where:
Base-Base interactions energy: -553.490
where: short stacking energy: -255.084
Base-Backbone interact. energy: -1.105
local terms energy: -259.371434
where:
bonds (distance) C4'-P energy: -54.965
bonds (distance) P-C4' energy: -55.959
flat angles C4'-P-C4' energy: -54.210
flat angles P-C4'-P energy: -33.029
tors. eta vs tors. theta energy: -61.208
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -787.537683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.537683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.840150 (E_RNA)
where:
Base-Base interactions energy: -553.329
where: short stacking energy: -225.759
Base-Backbone interact. energy: 0.216
local terms energy: -234.726965
where:
bonds (distance) C4'-P energy: -54.385
bonds (distance) P-C4' energy: -52.764
flat angles C4'-P-C4' energy: -48.917
flat angles P-C4'-P energy: -32.761
tors. eta vs tors. theta energy: -45.899
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -740.253436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.253436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.126897 (E_RNA)
where:
Base-Base interactions energy: -481.175
where: short stacking energy: -208.171
Base-Backbone interact. energy: 1.018
local terms energy: -260.970405
where:
bonds (distance) C4'-P energy: -60.510
bonds (distance) P-C4' energy: -68.526
flat angles C4'-P-C4' energy: -61.273
flat angles P-C4'-P energy: -33.879
tors. eta vs tors. theta energy: -36.783
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -697.588822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.588822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.187258 (E_RNA)
where:
Base-Base interactions energy: -451.424
where: short stacking energy: -205.586
Base-Backbone interact. energy: -0.788
local terms energy: -245.974989
where:
bonds (distance) C4'-P energy: -56.806
bonds (distance) P-C4' energy: -57.622
flat angles C4'-P-C4' energy: -56.904
flat angles P-C4'-P energy: -36.476
tors. eta vs tors. theta energy: -38.168
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -657.512252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.512252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.270765 (E_RNA)
where:
Base-Base interactions energy: -445.261
where: short stacking energy: -171.735
Base-Backbone interact. energy: -1.788
local terms energy: -211.221515
where:
bonds (distance) C4'-P energy: -52.411
bonds (distance) P-C4' energy: -48.082
flat angles C4'-P-C4' energy: -56.463
flat angles P-C4'-P energy: -26.768
tors. eta vs tors. theta energy: -27.498
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1020.960445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.960445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.479000 (E_RNA)
where:
Base-Base interactions energy: -693.648
where: short stacking energy: -297.002
Base-Backbone interact. energy: -3.619
local terms energy: -324.212377
where:
bonds (distance) C4'-P energy: -66.920
bonds (distance) P-C4' energy: -66.837
flat angles C4'-P-C4' energy: -63.970
flat angles P-C4'-P energy: -41.365
tors. eta vs tors. theta energy: -85.121
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1027.682084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.682084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.813436 (E_RNA)
where:
Base-Base interactions energy: -722.524
where: short stacking energy: -293.099
Base-Backbone interact. energy: -1.283
local terms energy: -304.006346
where:
bonds (distance) C4'-P energy: -54.123
bonds (distance) P-C4' energy: -66.144
flat angles C4'-P-C4' energy: -63.470
flat angles P-C4'-P energy: -43.356
tors. eta vs tors. theta energy: -76.914
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -974.708354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.708354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.560110 (E_RNA)
where:
Base-Base interactions energy: -681.280
where: short stacking energy: -275.933
Base-Backbone interact. energy: 0.343
local terms energy: -298.622541
where:
bonds (distance) C4'-P energy: -55.900
bonds (distance) P-C4' energy: -57.027
flat angles C4'-P-C4' energy: -71.811
flat angles P-C4'-P energy: -42.957
tors. eta vs tors. theta energy: -70.927
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: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -908.406032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.406032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.617286 (E_RNA)
where:
Base-Base interactions energy: -627.207
where: short stacking energy: -270.727
Base-Backbone interact. energy: -2.081
local terms energy: -280.330026
where:
bonds (distance) C4'-P energy: -64.802
bonds (distance) P-C4' energy: -51.278
flat angles C4'-P-C4' energy: -66.210
flat angles P-C4'-P energy: -33.942
tors. eta vs tors. theta energy: -64.097
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -865.550361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.550361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.871837 (E_RNA)
where:
Base-Base interactions energy: -586.443
where: short stacking energy: -240.001
Base-Backbone interact. energy: -1.514
local terms energy: -277.914688
where:
bonds (distance) C4'-P energy: -48.333
bonds (distance) P-C4' energy: -63.807
flat angles C4'-P-C4' energy: -68.343
flat angles P-C4'-P energy: -32.102
tors. eta vs tors. theta energy: -65.329
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -837.970338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.970338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.478963 (E_RNA)
where:
Base-Base interactions energy: -559.028
where: short stacking energy: -237.010
Base-Backbone interact. energy: 0.674
local terms energy: -280.125002
where:
bonds (distance) C4'-P energy: -62.102
bonds (distance) P-C4' energy: -55.471
flat angles C4'-P-C4' energy: -59.099
flat angles P-C4'-P energy: -42.996
tors. eta vs tors. theta energy: -60.457
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -801.989733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.989733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.491365 (E_RNA)
where:
Base-Base interactions energy: -516.248
where: short stacking energy: -228.565
Base-Backbone interact. energy: -0.608
local terms energy: -285.635140
where:
bonds (distance) C4'-P energy: -61.711
bonds (distance) P-C4' energy: -62.715
flat angles C4'-P-C4' energy: -60.012
flat angles P-C4'-P energy: -43.338
tors. eta vs tors. theta energy: -57.860
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -760.312833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.312833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.391787 (E_RNA)
where:
Base-Base interactions energy: -519.853
where: short stacking energy: -211.210
Base-Backbone interact. energy: 3.354
local terms energy: -245.892632
where:
bonds (distance) C4'-P energy: -50.824
bonds (distance) P-C4' energy: -62.096
flat angles C4'-P-C4' energy: -57.863
flat angles P-C4'-P energy: -33.598
tors. eta vs tors. theta energy: -41.512
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -666.986015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.986015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.553513 (E_RNA)
where:
Base-Base interactions energy: -447.508
where: short stacking energy: -193.294
Base-Backbone interact. energy: 0.530
local terms energy: -220.574853
where:
bonds (distance) C4'-P energy: -56.502
bonds (distance) P-C4' energy: -51.929
flat angles C4'-P-C4' energy: -58.726
flat angles P-C4'-P energy: -31.349
tors. eta vs tors. theta energy: -22.068
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -673.074983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.074983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.356389 (E_RNA)
where:
Base-Base interactions energy: -456.633
where: short stacking energy: -195.360
Base-Backbone interact. energy: 0.181
local terms energy: -216.903747
where:
bonds (distance) C4'-P energy: -45.056
bonds (distance) P-C4' energy: -45.792
flat angles C4'-P-C4' energy: -52.666
flat angles P-C4'-P energy: -31.915
tors. eta vs tors. theta energy: -41.475
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1041.922091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.922091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.068872 (E_RNA)
where:
Base-Base interactions energy: -721.479
where: short stacking energy: -297.833
Base-Backbone interact. energy: -1.627
local terms energy: -318.963690
where:
bonds (distance) C4'-P energy: -51.535
bonds (distance) P-C4' energy: -69.749
flat angles C4'-P-C4' energy: -71.356
flat angles P-C4'-P energy: -42.430
tors. eta vs tors. theta energy: -83.893
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -989.607286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.607286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.484373 (E_RNA)
where:
Base-Base interactions energy: -707.194
where: short stacking energy: -287.877
Base-Backbone interact. energy: -1.080
local terms energy: -285.209815
where:
bonds (distance) C4'-P energy: -60.913
bonds (distance) P-C4' energy: -53.774
flat angles C4'-P-C4' energy: -52.178
flat angles P-C4'-P energy: -33.051
tors. eta vs tors. theta energy: -85.293
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: 3, replica: 6
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1005.122179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.122179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.556551 (E_RNA)
where:
Base-Base interactions energy: -718.299
where: short stacking energy: -307.075
Base-Backbone interact. energy: -2.401
local terms energy: -290.856468
where:
bonds (distance) C4'-P energy: -52.015
bonds (distance) P-C4' energy: -57.815
flat angles C4'-P-C4' energy: -60.086
flat angles P-C4'-P energy: -46.648
tors. eta vs tors. theta energy: -74.293
Dist. restrs. and SS energy: 6.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -888.823566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.823566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.920316 (E_RNA)
where:
Base-Base interactions energy: -598.486
where: short stacking energy: -258.460
Base-Backbone interact. energy: -0.226
local terms energy: -291.208763
where:
bonds (distance) C4'-P energy: -64.712
bonds (distance) P-C4' energy: -67.550
flat angles C4'-P-C4' energy: -55.980
flat angles P-C4'-P energy: -36.693
tors. eta vs tors. theta energy: -66.274
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -900.286761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.286761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.850982 (E_RNA)
where:
Base-Base interactions energy: -615.723
where: short stacking energy: -271.586
Base-Backbone interact. energy: -4.005
local terms energy: -281.123134
where:
bonds (distance) C4'-P energy: -61.247
bonds (distance) P-C4' energy: -57.763
flat angles C4'-P-C4' energy: -60.593
flat angles P-C4'-P energy: -40.038
tors. eta vs tors. theta energy: -61.481
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -836.166237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.166237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.932132 (E_RNA)
where:
Base-Base interactions energy: -545.085
where: short stacking energy: -241.719
Base-Backbone interact. energy: -0.527
local terms energy: -291.320403
where:
bonds (distance) C4'-P energy: -53.962
bonds (distance) P-C4' energy: -68.707
flat angles C4'-P-C4' energy: -57.312
flat angles P-C4'-P energy: -47.295
tors. eta vs tors. theta energy: -64.044
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -767.746581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.746581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.478144 (E_RNA)
where:
Base-Base interactions energy: -494.703
where: short stacking energy: -212.749
Base-Backbone interact. energy: -1.088
local terms energy: -272.686704
where:
bonds (distance) C4'-P energy: -55.832
bonds (distance) P-C4' energy: -69.660
flat angles C4'-P-C4' energy: -59.271
flat angles P-C4'-P energy: -37.168
tors. eta vs tors. theta energy: -50.756
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -782.326307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.326307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.830208 (E_RNA)
where:
Base-Base interactions energy: -528.477
where: short stacking energy: -227.336
Base-Backbone interact. energy: -1.310
local terms energy: -253.042910
where:
bonds (distance) C4'-P energy: -56.334
bonds (distance) P-C4' energy: -60.296
flat angles C4'-P-C4' energy: -63.590
flat angles P-C4'-P energy: -15.713
tors. eta vs tors. theta energy: -57.110
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -672.201556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.201556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.669280 (E_RNA)
where:
Base-Base interactions energy: -469.836
where: short stacking energy: -208.497
Base-Backbone interact. energy: -1.574
local terms energy: -201.259146
where:
bonds (distance) C4'-P energy: -42.354
bonds (distance) P-C4' energy: -43.148
flat angles C4'-P-C4' energy: -51.899
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -40.945
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -651.603114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.603114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.044501 (E_RNA)
where:
Base-Base interactions energy: -443.730
where: short stacking energy: -180.174
Base-Backbone interact. energy: 0.635
local terms energy: -208.949211
where:
bonds (distance) C4'-P energy: -44.196
bonds (distance) P-C4' energy: -59.266
flat angles C4'-P-C4' energy: -51.391
flat angles P-C4'-P energy: -34.009
tors. eta vs tors. theta energy: -20.087
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1032.175023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.175023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.498344 (E_RNA)
where:
Base-Base interactions energy: -719.100
where: short stacking energy: -289.850
Base-Backbone interact. energy: -3.229
local terms energy: -310.169613
where:
bonds (distance) C4'-P energy: -63.654
bonds (distance) P-C4' energy: -58.691
flat angles C4'-P-C4' energy: -73.334
flat angles P-C4'-P energy: -39.100
tors. eta vs tors. theta energy: -75.391
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -996.330733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.330733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.395978 (E_RNA)
where:
Base-Base interactions energy: -661.739
where: short stacking energy: -302.504
Base-Backbone interact. energy: -1.667
local terms energy: -333.989414
where:
bonds (distance) C4'-P energy: -65.677
bonds (distance) P-C4' energy: -68.263
flat angles C4'-P-C4' energy: -73.408
flat angles P-C4'-P energy: -40.124
tors. eta vs tors. theta energy: -86.518
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1011.011985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.011985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.461384 (E_RNA)
where:
Base-Base interactions energy: -709.475
where: short stacking energy: -306.583
Base-Backbone interact. energy: -1.304
local terms energy: -307.682334
where:
bonds (distance) C4'-P energy: -54.313
bonds (distance) P-C4' energy: -68.676
flat angles C4'-P-C4' energy: -59.487
flat angles P-C4'-P energy: -43.556
tors. eta vs tors. theta energy: -81.650
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: 4, replica: 3
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -905.868535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.868535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.327218 (E_RNA)
where:
Base-Base interactions energy: -640.627
where: short stacking energy: -280.285
Base-Backbone interact. energy: -0.006
local terms energy: -266.694891
where:
bonds (distance) C4'-P energy: -43.900
bonds (distance) P-C4' energy: -60.745
flat angles C4'-P-C4' energy: -58.528
flat angles P-C4'-P energy: -37.069
tors. eta vs tors. theta energy: -66.452
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -902.714749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.714749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.169337 (E_RNA)
where:
Base-Base interactions energy: -607.894
where: short stacking energy: -250.281
Base-Backbone interact. energy: 0.486
local terms energy: -295.761954
where:
bonds (distance) C4'-P energy: -52.395
bonds (distance) P-C4' energy: -55.120
flat angles C4'-P-C4' energy: -67.785
flat angles P-C4'-P energy: -49.573
tors. eta vs tors. theta energy: -70.889
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -814.555771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.555771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.796180 (E_RNA)
where:
Base-Base interactions energy: -544.119
where: short stacking energy: -235.062
Base-Backbone interact. energy: 2.547
local terms energy: -273.224608
where:
bonds (distance) C4'-P energy: -55.916
bonds (distance) P-C4' energy: -59.939
flat angles C4'-P-C4' energy: -68.733
flat angles P-C4'-P energy: -42.504
tors. eta vs tors. theta energy: -46.133
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -814.619110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.619110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.058159 (E_RNA)
where:
Base-Base interactions energy: -570.014
where: short stacking energy: -230.354
Base-Backbone interact. energy: -0.004
local terms energy: -245.039455
where:
bonds (distance) C4'-P energy: -41.112
bonds (distance) P-C4' energy: -55.412
flat angles C4'-P-C4' energy: -55.353
flat angles P-C4'-P energy: -38.206
tors. eta vs tors. theta energy: -54.956
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -721.675888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.675888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.066531 (E_RNA)
where:
Base-Base interactions energy: -501.084
where: short stacking energy: -213.194
Base-Backbone interact. energy: 0.576
local terms energy: -223.558188
where:
bonds (distance) C4'-P energy: -55.705
bonds (distance) P-C4' energy: -51.027
flat angles C4'-P-C4' energy: -53.539
flat angles P-C4'-P energy: -29.492
tors. eta vs tors. theta energy: -33.795
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -730.090166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.090166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.262419 (E_RNA)
where:
Base-Base interactions energy: -494.314
where: short stacking energy: -214.089
Base-Backbone interact. energy: 0.403
local terms energy: -236.351563
where:
bonds (distance) C4'-P energy: -44.643
bonds (distance) P-C4' energy: -52.663
flat angles C4'-P-C4' energy: -62.082
flat angles P-C4'-P energy: -31.961
tors. eta vs tors. theta energy: -45.003
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -654.733714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.733714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.604348 (E_RNA)
where:
Base-Base interactions energy: -419.265
where: short stacking energy: -195.606
Base-Backbone interact. energy: -0.856
local terms energy: -237.483789
where:
bonds (distance) C4'-P energy: -68.226
bonds (distance) P-C4' energy: -52.117
flat angles C4'-P-C4' energy: -45.526
flat angles P-C4'-P energy: -35.355
tors. eta vs tors. theta energy: -36.260
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1037.053223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.053223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.791504 (E_RNA)
where:
Base-Base interactions energy: -725.075
where: short stacking energy: -295.090
Base-Backbone interact. energy: -1.636
local terms energy: -311.079931
where:
bonds (distance) C4'-P energy: -57.446
bonds (distance) P-C4' energy: -65.361
flat angles C4'-P-C4' energy: -69.255
flat angles P-C4'-P energy: -43.609
tors. eta vs tors. theta energy: -75.408
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1014.492095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.492095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.111154 (E_RNA)
where:
Base-Base interactions energy: -691.039
where: short stacking energy: -304.253
Base-Backbone interact. energy: 1.280
local terms energy: -325.352657
where:
bonds (distance) C4'-P energy: -66.863
bonds (distance) P-C4' energy: -70.857
flat angles C4'-P-C4' energy: -69.488
flat angles P-C4'-P energy: -43.364
tors. eta vs tors. theta energy: -74.781
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -993.471437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.386912 (E_RNA)
where:
Base-Base interactions energy: -707.343
where: short stacking energy: -292.262
Base-Backbone interact. energy: 1.051
local terms energy: -289.095616
where:
bonds (distance) C4'-P energy: -57.085
bonds (distance) P-C4' energy: -63.770
flat angles C4'-P-C4' energy: -63.232
flat angles P-C4'-P energy: -35.949
tors. eta vs tors. theta energy: -69.060
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -862.714435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.714435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.975571 (E_RNA)
where:
Base-Base interactions energy: -585.082
where: short stacking energy: -257.848
Base-Backbone interact. energy: -0.262
local terms energy: -281.631212
where:
bonds (distance) C4'-P energy: -54.110
bonds (distance) P-C4' energy: -66.439
flat angles C4'-P-C4' energy: -64.448
flat angles P-C4'-P energy: -35.110
tors. eta vs tors. theta energy: -61.524
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: 5, replica: 9
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -884.089220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.089220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.533411 (E_RNA)
where:
Base-Base interactions energy: -583.905
where: short stacking energy: -263.677
Base-Backbone interact. energy: 0.569
local terms energy: -301.197933
where:
bonds (distance) C4'-P energy: -65.110
bonds (distance) P-C4' energy: -63.950
flat angles C4'-P-C4' energy: -59.832
flat angles P-C4'-P energy: -42.701
tors. eta vs tors. theta energy: -69.604
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -820.890083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.890083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.214864 (E_RNA)
where:
Base-Base interactions energy: -552.939
where: short stacking energy: -228.105
Base-Backbone interact. energy: -1.462
local terms energy: -266.813455
where:
bonds (distance) C4'-P energy: -59.779
bonds (distance) P-C4' energy: -54.060
flat angles C4'-P-C4' energy: -63.825
flat angles P-C4'-P energy: -44.790
tors. eta vs tors. theta energy: -44.359
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -851.705379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.705379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.196070 (E_RNA)
where:
Base-Base interactions energy: -572.178
where: short stacking energy: -245.302
Base-Backbone interact. energy: 0.311
local terms energy: -280.328576
where:
bonds (distance) C4'-P energy: -51.951
bonds (distance) P-C4' energy: -66.299
flat angles C4'-P-C4' energy: -65.049
flat angles P-C4'-P energy: -38.649
tors. eta vs tors. theta energy: -58.381
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -747.448808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.448808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.412317 (E_RNA)
where:
Base-Base interactions energy: -504.335
where: short stacking energy: -213.673
Base-Backbone interact. energy: -0.946
local terms energy: -245.131866
where:
bonds (distance) C4'-P energy: -44.225
bonds (distance) P-C4' energy: -62.431
flat angles C4'-P-C4' energy: -55.009
flat angles P-C4'-P energy: -37.554
tors. eta vs tors. theta energy: -45.914
Dist. restrs. and SS energy: 2.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -718.106085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.106085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.758395 (E_RNA)
where:
Base-Base interactions energy: -471.401
where: short stacking energy: -215.332
Base-Backbone interact. energy: -1.338
local terms energy: -246.018724
where:
bonds (distance) C4'-P energy: -61.647
bonds (distance) P-C4' energy: -58.476
flat angles C4'-P-C4' energy: -54.688
flat angles P-C4'-P energy: -26.857
tors. eta vs tors. theta energy: -44.351
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -703.103200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.103200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.815892 (E_RNA)
where:
Base-Base interactions energy: -499.230
where: short stacking energy: -211.078
Base-Backbone interact. energy: 0.621
local terms energy: -205.206459
where:
bonds (distance) C4'-P energy: -38.153
bonds (distance) P-C4' energy: -55.409
flat angles C4'-P-C4' energy: -50.046
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -36.505
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1040.761838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.761838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.187144 (E_RNA)
where:
Base-Base interactions energy: -717.818
where: short stacking energy: -292.509
Base-Backbone interact. energy: -2.376
local terms energy: -320.993583
where:
bonds (distance) C4'-P energy: -62.432
bonds (distance) P-C4' energy: -65.856
flat angles C4'-P-C4' energy: -67.680
flat angles P-C4'-P energy: -48.917
tors. eta vs tors. theta energy: -76.107
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1016.844622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.844622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.326334 (E_RNA)
where:
Base-Base interactions energy: -711.776
where: short stacking energy: -272.311
Base-Backbone interact. energy: -0.761
local terms energy: -310.789380
where:
bonds (distance) C4'-P energy: -62.530
bonds (distance) P-C4' energy: -69.793
flat angles C4'-P-C4' energy: -65.404
flat angles P-C4'-P energy: -44.234
tors. eta vs tors. theta energy: -68.828
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: 3, replica: 2
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -972.767560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.767560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.861778 (E_RNA)
where:
Base-Base interactions energy: -674.474
where: short stacking energy: -305.307
Base-Backbone interact. energy: -0.627
local terms energy: -297.761289
where:
bonds (distance) C4'-P energy: -54.746
bonds (distance) P-C4' energy: -63.447
flat angles C4'-P-C4' energy: -68.277
flat angles P-C4'-P energy: -36.175
tors. eta vs tors. theta energy: -75.116
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -954.628631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.628631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.222738 (E_RNA)
where:
Base-Base interactions energy: -645.735
where: short stacking energy: -294.877
Base-Backbone interact. energy: -3.526
local terms energy: -307.961666
where:
bonds (distance) C4'-P energy: -67.557
bonds (distance) P-C4' energy: -46.485
flat angles C4'-P-C4' energy: -74.109
flat angles P-C4'-P energy: -43.765
tors. eta vs tors. theta energy: -76.046
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -876.029965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.029965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.370617 (E_RNA)
where:
Base-Base interactions energy: -607.357
where: short stacking energy: -264.310
Base-Backbone interact. energy: -2.301
local terms energy: -274.712442
where:
bonds (distance) C4'-P energy: -50.742
bonds (distance) P-C4' energy: -66.577
flat angles C4'-P-C4' energy: -62.924
flat angles P-C4'-P energy: -29.864
tors. eta vs tors. theta energy: -64.606
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: 6, replica: 8
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -854.497398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.497398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.837282 (E_RNA)
where:
Base-Base interactions energy: -570.591
where: short stacking energy: -256.248
Base-Backbone interact. energy: -0.206
local terms energy: -284.040658
where:
bonds (distance) C4'-P energy: -49.774
bonds (distance) P-C4' energy: -59.767
flat angles C4'-P-C4' energy: -68.950
flat angles P-C4'-P energy: -45.358
tors. eta vs tors. theta energy: -60.191
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -817.208919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.208919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.061968 (E_RNA)
where:
Base-Base interactions energy: -564.700
where: short stacking energy: -243.476
Base-Backbone interact. energy: 4.516
local terms energy: -257.878515
where:
bonds (distance) C4'-P energy: -52.303
bonds (distance) P-C4' energy: -59.519
flat angles C4'-P-C4' energy: -58.111
flat angles P-C4'-P energy: -41.897
tors. eta vs tors. theta energy: -46.048
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -716.679681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.679681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.990026 (E_RNA)
where:
Base-Base interactions energy: -480.144
where: short stacking energy: -228.138
Base-Backbone interact. energy: -0.244
local terms energy: -236.602420
where:
bonds (distance) C4'-P energy: -53.543
bonds (distance) P-C4' energy: -43.756
flat angles C4'-P-C4' energy: -59.482
flat angles P-C4'-P energy: -36.142
tors. eta vs tors. theta energy: -43.680
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -705.730612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.730612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.792087 (E_RNA)
where:
Base-Base interactions energy: -474.179
where: short stacking energy: -206.049
Base-Backbone interact. energy: 1.326
local terms energy: -233.939265
where:
bonds (distance) C4'-P energy: -63.064
bonds (distance) P-C4' energy: -54.492
flat angles C4'-P-C4' energy: -48.973
flat angles P-C4'-P energy: -34.279
tors. eta vs tors. theta energy: -33.131
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -668.173285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.173285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.100526 (E_RNA)
where:
Base-Base interactions energy: -433.911
where: short stacking energy: -181.845
Base-Backbone interact. energy: 1.334
local terms energy: -236.523553
where:
bonds (distance) C4'-P energy: -52.328
bonds (distance) P-C4' energy: -56.472
flat angles C4'-P-C4' energy: -57.117
flat angles P-C4'-P energy: -26.014
tors. eta vs tors. theta energy: -44.593
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1052.996009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.996009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.816604 (E_RNA)
where:
Base-Base interactions energy: -731.685
where: short stacking energy: -294.260
Base-Backbone interact. energy: -1.302
local terms energy: -323.830310
where:
bonds (distance) C4'-P energy: -63.519
bonds (distance) P-C4' energy: -63.881
flat angles C4'-P-C4' energy: -75.542
flat angles P-C4'-P energy: -46.520
tors. eta vs tors. theta energy: -74.368
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: 2, replica: 5
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1015.832771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.832771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.366656 (E_RNA)
where:
Base-Base interactions energy: -715.865
where: short stacking energy: -290.162
Base-Backbone interact. energy: -1.254
local terms energy: -299.248419
where:
bonds (distance) C4'-P energy: -55.532
bonds (distance) P-C4' energy: -61.603
flat angles C4'-P-C4' energy: -74.133
flat angles P-C4'-P energy: -40.579
tors. eta vs tors. theta energy: -67.402
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -944.081106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.081106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.752041 (E_RNA)
where:
Base-Base interactions energy: -630.184
where: short stacking energy: -299.412
Base-Backbone interact. energy: -1.141
local terms energy: -313.427036
where:
bonds (distance) C4'-P energy: -63.731
bonds (distance) P-C4' energy: -60.010
flat angles C4'-P-C4' energy: -68.332
flat angles P-C4'-P energy: -44.044
tors. eta vs tors. theta energy: -77.311
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -935.702600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.702600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.779361 (E_RNA)
where:
Base-Base interactions energy: -627.313
where: short stacking energy: -294.801
Base-Backbone interact. energy: -1.963
local terms energy: -309.503296
where:
bonds (distance) C4'-P energy: -62.306
bonds (distance) P-C4' energy: -62.284
flat angles C4'-P-C4' energy: -65.172
flat angles P-C4'-P energy: -43.426
tors. eta vs tors. theta energy: -76.315
Dist. restrs. and SS energy: 3.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -881.787105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.787105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.672758 (E_RNA)
where:
Base-Base interactions energy: -611.172
where: short stacking energy: -260.371
Base-Backbone interact. energy: 1.303
local terms energy: -275.803893
where:
bonds (distance) C4'-P energy: -58.617
bonds (distance) P-C4' energy: -62.793
flat angles C4'-P-C4' energy: -57.679
flat angles P-C4'-P energy: -38.495
tors. eta vs tors. theta energy: -58.219
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: 6, replica: 8
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -829.470725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.470725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.048866 (E_RNA)
where:
Base-Base interactions energy: -574.594
where: short stacking energy: -238.895
Base-Backbone interact. energy: 0.272
local terms energy: -259.726850
where:
bonds (distance) C4'-P energy: -51.824
bonds (distance) P-C4' energy: -47.803
flat angles C4'-P-C4' energy: -63.215
flat angles P-C4'-P energy: -40.811
tors. eta vs tors. theta energy: -56.075
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: 7, replica: 7
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -840.510690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.510690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.040608 (E_RNA)
where:
Base-Base interactions energy: -587.657
where: short stacking energy: -250.675
Base-Backbone interact. energy: 1.575
local terms energy: -254.959077
where:
bonds (distance) C4'-P energy: -44.832
bonds (distance) P-C4' energy: -53.698
flat angles C4'-P-C4' energy: -49.893
flat angles P-C4'-P energy: -41.835
tors. eta vs tors. theta energy: -64.702
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -748.368126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.368126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.869449 (E_RNA)
where:
Base-Base interactions energy: -486.883
where: short stacking energy: -204.088
Base-Backbone interact. energy: -0.703
local terms energy: -261.283531
where:
bonds (distance) C4'-P energy: -55.472
bonds (distance) P-C4' energy: -64.755
flat angles C4'-P-C4' energy: -60.462
flat angles P-C4'-P energy: -36.299
tors. eta vs tors. theta energy: -44.295
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -692.037774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.037774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.787869 (E_RNA)
where:
Base-Base interactions energy: -482.213
where: short stacking energy: -219.446
Base-Backbone interact. energy: -1.692
local terms energy: -208.882853
where:
bonds (distance) C4'-P energy: -33.859
bonds (distance) P-C4' energy: -47.252
flat angles C4'-P-C4' energy: -56.193
flat angles P-C4'-P energy: -25.396
tors. eta vs tors. theta energy: -46.182
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -653.139789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.139789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.754387 (E_RNA)
where:
Base-Base interactions energy: -434.710
where: short stacking energy: -207.520
Base-Backbone interact. energy: 1.086
local terms energy: -221.129723
where:
bonds (distance) C4'-P energy: -41.680
bonds (distance) P-C4' energy: -55.256
flat angles C4'-P-C4' energy: -54.350
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -49.903
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1037.928977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.928977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.672406 (E_RNA)
where:
Base-Base interactions energy: -736.906
where: short stacking energy: -291.598
Base-Backbone interact. energy: 0.459
local terms energy: -306.225464
where:
bonds (distance) C4'-P energy: -67.935
bonds (distance) P-C4' energy: -62.264
flat angles C4'-P-C4' energy: -66.973
flat angles P-C4'-P energy: -47.081
tors. eta vs tors. theta energy: -61.972
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1022.457397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.457397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.998136 (E_RNA)
where:
Base-Base interactions energy: -709.538
where: short stacking energy: -307.578
Base-Backbone interact. energy: -2.445
local terms energy: -311.014756
where:
bonds (distance) C4'-P energy: -57.914
bonds (distance) P-C4' energy: -67.965
flat angles C4'-P-C4' energy: -68.403
flat angles P-C4'-P energy: -43.298
tors. eta vs tors. theta energy: -73.436
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -912.617417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.617417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.053664 (E_RNA)
where:
Base-Base interactions energy: -616.887
where: short stacking energy: -272.992
Base-Backbone interact. energy: -1.225
local terms energy: -294.941569
where:
bonds (distance) C4'-P energy: -58.158
bonds (distance) P-C4' energy: -69.188
flat angles C4'-P-C4' energy: -63.685
flat angles P-C4'-P energy: -38.609
tors. eta vs tors. theta energy: -65.302
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -903.966644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.966644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.592636 (E_RNA)
where:
Base-Base interactions energy: -629.512
where: short stacking energy: -285.455
Base-Backbone interact. energy: 1.869
local terms energy: -278.949622
where:
bonds (distance) C4'-P energy: -57.513
bonds (distance) P-C4' energy: -55.726
flat angles C4'-P-C4' energy: -57.408
flat angles P-C4'-P energy: -38.783
tors. eta vs tors. theta energy: -69.520
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -882.803081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.803081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.961343 (E_RNA)
where:
Base-Base interactions energy: -595.481
where: short stacking energy: -243.321
Base-Backbone interact. energy: 0.924
local terms energy: -289.404079
where:
bonds (distance) C4'-P energy: -57.089
bonds (distance) P-C4' energy: -62.148
flat angles C4'-P-C4' energy: -57.444
flat angles P-C4'-P energy: -51.811
tors. eta vs tors. theta energy: -60.912
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -856.836329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.836329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.187956 (E_RNA)
where:
Base-Base interactions energy: -581.312
where: short stacking energy: -252.552
Base-Backbone interact. energy: -0.122
local terms energy: -275.753715
where:
bonds (distance) C4'-P energy: -48.694
bonds (distance) P-C4' energy: -57.364
flat angles C4'-P-C4' energy: -63.233
flat angles P-C4'-P energy: -32.353
tors. eta vs tors. theta energy: -74.109
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -808.265519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.265519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.184220 (E_RNA)
where:
Base-Base interactions energy: -558.975
where: short stacking energy: -238.583
Base-Backbone interact. energy: 1.065
local terms energy: -251.274868
where:
bonds (distance) C4'-P energy: -48.796
bonds (distance) P-C4' energy: -56.833
flat angles C4'-P-C4' energy: -49.906
flat angles P-C4'-P energy: -29.815
tors. eta vs tors. theta energy: -65.924
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -776.934728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.934728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.412049 (E_RNA)
where:
Base-Base interactions energy: -512.831
where: short stacking energy: -211.399
Base-Backbone interact. energy: 3.661
local terms energy: -268.241970
where:
bonds (distance) C4'-P energy: -59.302
bonds (distance) P-C4' energy: -50.882
flat angles C4'-P-C4' energy: -67.210
flat angles P-C4'-P energy: -44.692
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -658.972485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.972485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.185531 (E_RNA)
where:
Base-Base interactions energy: -456.872
where: short stacking energy: -184.980
Base-Backbone interact. energy: -0.233
local terms energy: -206.080930
where:
bonds (distance) C4'-P energy: -46.936
bonds (distance) P-C4' energy: -61.970
flat angles C4'-P-C4' energy: -38.257
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -31.791
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: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -682.766935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.766935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.126469 (E_RNA)
where:
Base-Base interactions energy: -466.360
where: short stacking energy: -203.875
Base-Backbone interact. energy: 1.938
local terms energy: -218.704813
where:
bonds (distance) C4'-P energy: -42.470
bonds (distance) P-C4' energy: -50.864
flat angles C4'-P-C4' energy: -52.501
flat angles P-C4'-P energy: -39.322
tors. eta vs tors. theta energy: -33.547
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1075.289066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.289066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.156878 (E_RNA)
where:
Base-Base interactions energy: -760.447
where: short stacking energy: -314.742
Base-Backbone interact. energy: 3.595
local terms energy: -323.304188
where:
bonds (distance) C4'-P energy: -69.942
bonds (distance) P-C4' energy: -64.626
flat angles C4'-P-C4' energy: -66.571
flat angles P-C4'-P energy: -45.087
tors. eta vs tors. theta energy: -77.078
Dist. restrs. and SS energy: 4.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1017.948333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.948333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.056895 (E_RNA)
where:
Base-Base interactions energy: -713.141
where: short stacking energy: -316.143
Base-Backbone interact. energy: -3.251
local terms energy: -302.665224
where:
bonds (distance) C4'-P energy: -55.519
bonds (distance) P-C4' energy: -62.962
flat angles C4'-P-C4' energy: -69.346
flat angles P-C4'-P energy: -45.046
tors. eta vs tors. theta energy: -69.792
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -931.436600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.436600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.748754 (E_RNA)
where:
Base-Base interactions energy: -620.511
where: short stacking energy: -281.307
Base-Backbone interact. energy: -1.637
local terms energy: -309.601335
where:
bonds (distance) C4'-P energy: -59.057
bonds (distance) P-C4' energy: -66.792
flat angles C4'-P-C4' energy: -63.209
flat angles P-C4'-P energy: -44.307
tors. eta vs tors. theta energy: -76.236
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -884.365223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.365223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.053203 (E_RNA)
where:
Base-Base interactions energy: -599.313
where: short stacking energy: -261.481
Base-Backbone interact. energy: -1.908
local terms energy: -283.831925
where:
bonds (distance) C4'-P energy: -54.105
bonds (distance) P-C4' energy: -63.877
flat angles C4'-P-C4' energy: -62.023
flat angles P-C4'-P energy: -44.503
tors. eta vs tors. theta energy: -59.324
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -846.804323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.804323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.945595 (E_RNA)
where:
Base-Base interactions energy: -580.168
where: short stacking energy: -254.448
Base-Backbone interact. energy: 0.579
local terms energy: -268.356854
where:
bonds (distance) C4'-P energy: -64.634
bonds (distance) P-C4' energy: -57.584
flat angles C4'-P-C4' energy: -58.534
flat angles P-C4'-P energy: -29.395
tors. eta vs tors. theta energy: -58.210
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -831.297164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.297164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.803350 (E_RNA)
where:
Base-Base interactions energy: -561.447
where: short stacking energy: -237.506
Base-Backbone interact. energy: -2.162
local terms energy: -268.194167
where:
bonds (distance) C4'-P energy: -53.487
bonds (distance) P-C4' energy: -64.468
flat angles C4'-P-C4' energy: -61.020
flat angles P-C4'-P energy: -33.753
tors. eta vs tors. theta energy: -55.466
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -795.753179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.753179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.127637 (E_RNA)
where:
Base-Base interactions energy: -532.633
where: short stacking energy: -232.653
Base-Backbone interact. energy: 1.918
local terms energy: -265.412002
where:
bonds (distance) C4'-P energy: -64.020
bonds (distance) P-C4' energy: -57.174
flat angles C4'-P-C4' energy: -51.555
flat angles P-C4'-P energy: -34.382
tors. eta vs tors. theta energy: -58.282
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -748.570513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.570513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.610967 (E_RNA)
where:
Base-Base interactions energy: -492.982
where: short stacking energy: -220.129
Base-Backbone interact. energy: 0.746
local terms energy: -257.375462
where:
bonds (distance) C4'-P energy: -51.824
bonds (distance) P-C4' energy: -60.143
flat angles C4'-P-C4' energy: -58.087
flat angles P-C4'-P energy: -32.970
tors. eta vs tors. theta energy: -54.352
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -674.339019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.339019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.078938 (E_RNA)
where:
Base-Base interactions energy: -466.602
where: short stacking energy: -187.027
Base-Backbone interact. energy: -0.931
local terms energy: -207.546100
where:
bonds (distance) C4'-P energy: -47.898
bonds (distance) P-C4' energy: -50.126
flat angles C4'-P-C4' energy: -54.269
flat angles P-C4'-P energy: -28.287
tors. eta vs tors. theta energy: -26.967
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -654.315053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.315053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.012274 (E_RNA)
where:
Base-Base interactions energy: -452.299
where: short stacking energy: -185.131
Base-Backbone interact. energy: 1.529
local terms energy: -205.242575
where:
bonds (distance) C4'-P energy: -47.549
bonds (distance) P-C4' energy: -51.595
flat angles C4'-P-C4' energy: -38.705
flat angles P-C4'-P energy: -28.351
tors. eta vs tors. theta energy: -39.043
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1063.077284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.077284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.871289 (E_RNA)
where:
Base-Base interactions energy: -754.718
where: short stacking energy: -299.593
Base-Backbone interact. energy: 1.572
local terms energy: -314.725439
where:
bonds (distance) C4'-P energy: -63.448
bonds (distance) P-C4' energy: -59.744
flat angles C4'-P-C4' energy: -76.655
flat angles P-C4'-P energy: -40.961
tors. eta vs tors. theta energy: -73.918
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: 2, replica: 5
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1026.814912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.814912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.880469 (E_RNA)
where:
Base-Base interactions energy: -714.997
where: short stacking energy: -296.823
Base-Backbone interact. energy: -2.044
local terms energy: -309.838875
where:
bonds (distance) C4'-P energy: -63.180
bonds (distance) P-C4' energy: -55.758
flat angles C4'-P-C4' energy: -66.937
flat angles P-C4'-P energy: -52.232
tors. eta vs tors. theta energy: -71.732
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -949.290146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.290146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.666343 (E_RNA)
where:
Base-Base interactions energy: -646.858
where: short stacking energy: -287.854
Base-Backbone interact. energy: -1.355
local terms energy: -301.453596
where:
bonds (distance) C4'-P energy: -59.445
bonds (distance) P-C4' energy: -59.813
flat angles C4'-P-C4' energy: -63.922
flat angles P-C4'-P energy: -50.158
tors. eta vs tors. theta energy: -68.117
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -864.381098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.381098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.718021 (E_RNA)
where:
Base-Base interactions energy: -567.545
where: short stacking energy: -254.619
Base-Backbone interact. energy: -1.792
local terms energy: -296.380692
where:
bonds (distance) C4'-P energy: -67.527
bonds (distance) P-C4' energy: -59.921
flat angles C4'-P-C4' energy: -60.105
flat angles P-C4'-P energy: -46.818
tors. eta vs tors. theta energy: -62.010
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -873.201801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.201801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.771160 (E_RNA)
where:
Base-Base interactions energy: -591.077
where: short stacking energy: -261.044
Base-Backbone interact. energy: -0.771
local terms energy: -281.923218
where:
bonds (distance) C4'-P energy: -65.415
bonds (distance) P-C4' energy: -56.853
flat angles C4'-P-C4' energy: -61.186
flat angles P-C4'-P energy: -28.296
tors. eta vs tors. theta energy: -70.174
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -863.005613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.005613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.398244 (E_RNA)
where:
Base-Base interactions energy: -594.417
where: short stacking energy: -256.005
Base-Backbone interact. energy: 1.676
local terms energy: -270.656465
where:
bonds (distance) C4'-P energy: -54.149
bonds (distance) P-C4' energy: -59.245
flat angles C4'-P-C4' energy: -61.921
flat angles P-C4'-P energy: -38.530
tors. eta vs tors. theta energy: -56.812
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -784.089579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.089579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.768550 (E_RNA)
where:
Base-Base interactions energy: -531.089
where: short stacking energy: -239.563
Base-Backbone interact. energy: -0.875
local terms energy: -252.804598
where:
bonds (distance) C4'-P energy: -47.789
bonds (distance) P-C4' energy: -60.813
flat angles C4'-P-C4' energy: -57.208
flat angles P-C4'-P energy: -33.154
tors. eta vs tors. theta energy: -53.841
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -757.501633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.501633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.993452 (E_RNA)
where:
Base-Base interactions energy: -510.339
where: short stacking energy: -229.720
Base-Backbone interact. energy: -0.614
local terms energy: -247.039777
where:
bonds (distance) C4'-P energy: -59.097
bonds (distance) P-C4' energy: -50.800
flat angles C4'-P-C4' energy: -61.914
flat angles P-C4'-P energy: -37.552
tors. eta vs tors. theta energy: -37.677
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -727.709922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.709922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.234401 (E_RNA)
where:
Base-Base interactions energy: -503.384
where: short stacking energy: -224.095
Base-Backbone interact. energy: 0.125
local terms energy: -224.974568
where:
bonds (distance) C4'-P energy: -50.090
bonds (distance) P-C4' energy: -36.172
flat angles C4'-P-C4' energy: -53.524
flat angles P-C4'-P energy: -34.337
tors. eta vs tors. theta energy: -50.850
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -684.304843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.304843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.714920 (E_RNA)
where:
Base-Base interactions energy: -447.188
where: short stacking energy: -194.179
Base-Backbone interact. energy: -0.357
local terms energy: -237.170033
where:
bonds (distance) C4'-P energy: -55.495
bonds (distance) P-C4' energy: -54.272
flat angles C4'-P-C4' energy: -60.518
flat angles P-C4'-P energy: -27.101
tors. eta vs tors. theta energy: -39.785
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1054.021708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.021708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.705022 (E_RNA)
where:
Base-Base interactions energy: -739.473
where: short stacking energy: -302.053
Base-Backbone interact. energy: -1.011
local terms energy: -320.221160
where:
bonds (distance) C4'-P energy: -64.713
bonds (distance) P-C4' energy: -61.702
flat angles C4'-P-C4' energy: -67.251
flat angles P-C4'-P energy: -43.729
tors. eta vs tors. theta energy: -82.826
Dist. restrs. and SS energy: 6.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1026.823698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.823698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.368615 (E_RNA)
where:
Base-Base interactions energy: -719.077
where: short stacking energy: -304.129
Base-Backbone interact. energy: 0.394
local terms energy: -308.685116
where:
bonds (distance) C4'-P energy: -66.393
bonds (distance) P-C4' energy: -67.780
flat angles C4'-P-C4' energy: -59.279
flat angles P-C4'-P energy: -37.541
tors. eta vs tors. theta energy: -77.692
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -982.664814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.664814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.064961 (E_RNA)
where:
Base-Base interactions energy: -661.569
where: short stacking energy: -301.225
Base-Backbone interact. energy: -0.488
local terms energy: -321.007470
where:
bonds (distance) C4'-P energy: -64.827
bonds (distance) P-C4' energy: -64.075
flat angles C4'-P-C4' energy: -69.181
flat angles P-C4'-P energy: -47.236
tors. eta vs tors. theta energy: -75.688
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -886.369579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.369579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.710160 (E_RNA)
where:
Base-Base interactions energy: -615.130
where: short stacking energy: -283.008
Base-Backbone interact. energy: 1.822
local terms energy: -273.402450
where:
bonds (distance) C4'-P energy: -48.870
bonds (distance) P-C4' energy: -58.744
flat angles C4'-P-C4' energy: -58.863
flat angles P-C4'-P energy: -43.579
tors. eta vs tors. theta energy: -63.346
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -899.716434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.716434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.539355 (E_RNA)
where:
Base-Base interactions energy: -606.375
where: short stacking energy: -259.522
Base-Backbone interact. energy: -0.325
local terms energy: -293.839553
where:
bonds (distance) C4'-P energy: -50.049
bonds (distance) P-C4' energy: -55.507
flat angles C4'-P-C4' energy: -71.587
flat angles P-C4'-P energy: -51.374
tors. eta vs tors. theta energy: -65.322
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -830.755675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.755675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.364395 (E_RNA)
where:
Base-Base interactions energy: -563.365
where: short stacking energy: -227.954
Base-Backbone interact. energy: 2.252
local terms energy: -272.250936
where:
bonds (distance) C4'-P energy: -55.099
bonds (distance) P-C4' energy: -63.489
flat angles C4'-P-C4' energy: -56.395
flat angles P-C4'-P energy: -41.601
tors. eta vs tors. theta energy: -55.667
Dist. restrs. and SS energy: 2.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -786.748377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.748377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.906005 (E_RNA)
where:
Base-Base interactions energy: -530.091
where: short stacking energy: -236.321
Base-Backbone interact. energy: -3.448
local terms energy: -254.366740
where:
bonds (distance) C4'-P energy: -49.049
bonds (distance) P-C4' energy: -61.329
flat angles C4'-P-C4' energy: -50.022
flat angles P-C4'-P energy: -36.045
tors. eta vs tors. theta energy: -57.922
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -708.234909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.234909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.562240 (E_RNA)
where:
Base-Base interactions energy: -472.635
where: short stacking energy: -197.989
Base-Backbone interact. energy: -0.873
local terms energy: -235.053790
where:
bonds (distance) C4'-P energy: -50.397
bonds (distance) P-C4' energy: -54.913
flat angles C4'-P-C4' energy: -46.389
flat angles P-C4'-P energy: -34.129
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -714.265452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.265452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.615967 (E_RNA)
where:
Base-Base interactions energy: -498.743
where: short stacking energy: -210.533
Base-Backbone interact. energy: -1.292
local terms energy: -216.580628
where:
bonds (distance) C4'-P energy: -32.623
bonds (distance) P-C4' energy: -52.518
flat angles C4'-P-C4' energy: -52.733
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -53.195
Dist. restrs. and SS energy: 2.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -651.253043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.253043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.847644 (E_RNA)
where:
Base-Base interactions energy: -435.554
where: short stacking energy: -175.844
Base-Backbone interact. energy: -1.241
local terms energy: -216.052886
where:
bonds (distance) C4'-P energy: -57.970
bonds (distance) P-C4' energy: -50.901
flat angles C4'-P-C4' energy: -46.350
flat angles P-C4'-P energy: -39.792
tors. eta vs tors. theta energy: -21.040
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1051.902552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.902552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.687373 (E_RNA)
where:
Base-Base interactions energy: -730.497
where: short stacking energy: -306.957
Base-Backbone interact. energy: -1.389
local terms energy: -323.800810
where:
bonds (distance) C4'-P energy: -70.648
bonds (distance) P-C4' energy: -60.308
flat angles C4'-P-C4' energy: -67.332
flat angles P-C4'-P energy: -54.905
tors. eta vs tors. theta energy: -70.608
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: 2, replica: 5
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1030.974602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.974602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.934048 (E_RNA)
where:
Base-Base interactions energy: -729.086
where: short stacking energy: -311.902
Base-Backbone interact. energy: -1.893
local terms energy: -300.954891
where:
bonds (distance) C4'-P energy: -69.088
bonds (distance) P-C4' energy: -62.100
flat angles C4'-P-C4' energy: -58.604
flat angles P-C4'-P energy: -37.880
tors. eta vs tors. theta energy: -73.283
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -969.298364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.298364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.444357 (E_RNA)
where:
Base-Base interactions energy: -668.331
where: short stacking energy: -306.270
Base-Backbone interact. energy: -0.775
local terms energy: -301.339042
where:
bonds (distance) C4'-P energy: -62.365
bonds (distance) P-C4' energy: -51.093
flat angles C4'-P-C4' energy: -73.509
flat angles P-C4'-P energy: -36.662
tors. eta vs tors. theta energy: -77.710
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -936.062610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.062610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.860368 (E_RNA)
where:
Base-Base interactions energy: -640.944
where: short stacking energy: -273.785
Base-Backbone interact. energy: -1.396
local terms energy: -294.520709
where:
bonds (distance) C4'-P energy: -67.816
bonds (distance) P-C4' energy: -54.093
flat angles C4'-P-C4' energy: -63.004
flat angles P-C4'-P energy: -42.468
tors. eta vs tors. theta energy: -67.141
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -838.238462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.238462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.703205 (E_RNA)
where:
Base-Base interactions energy: -557.203
where: short stacking energy: -255.886
Base-Backbone interact. energy: 0.543
local terms energy: -282.043015
where:
bonds (distance) C4'-P energy: -48.444
bonds (distance) P-C4' energy: -53.718
flat angles C4'-P-C4' energy: -72.007
flat angles P-C4'-P energy: -53.195
tors. eta vs tors. theta energy: -54.679
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -800.371296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.371296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.231938 (E_RNA)
where:
Base-Base interactions energy: -527.178
where: short stacking energy: -219.150
Base-Backbone interact. energy: -1.389
local terms energy: -272.664291
where:
bonds (distance) C4'-P energy: -56.714
bonds (distance) P-C4' energy: -62.678
flat angles C4'-P-C4' energy: -65.328
flat angles P-C4'-P energy: -39.063
tors. eta vs tors. theta energy: -48.882
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -790.254013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.254013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.188413 (E_RNA)
where:
Base-Base interactions energy: -526.653
where: short stacking energy: -240.541
Base-Backbone interact. energy: -1.251
local terms energy: -263.285110
where:
bonds (distance) C4'-P energy: -41.450
bonds (distance) P-C4' energy: -55.847
flat angles C4'-P-C4' energy: -75.233
flat angles P-C4'-P energy: -36.880
tors. eta vs tors. theta energy: -53.876
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -727.194962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.194962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.729247 (E_RNA)
where:
Base-Base interactions energy: -482.039
where: short stacking energy: -199.080
Base-Backbone interact. energy: -1.114
local terms energy: -244.576321
where:
bonds (distance) C4'-P energy: -55.474
bonds (distance) P-C4' energy: -53.900
flat angles C4'-P-C4' energy: -56.400
flat angles P-C4'-P energy: -40.114
tors. eta vs tors. theta energy: -38.688
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -681.182090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.182090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.040956 (E_RNA)
where:
Base-Base interactions energy: -473.657
where: short stacking energy: -199.963
Base-Backbone interact. energy: 0.468
local terms energy: -208.852128
where:
bonds (distance) C4'-P energy: -49.311
bonds (distance) P-C4' energy: -44.359
flat angles C4'-P-C4' energy: -57.342
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -32.899
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -661.443461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.443461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.549687 (E_RNA)
where:
Base-Base interactions energy: -450.546
where: short stacking energy: -195.409
Base-Backbone interact. energy: 1.396
local terms energy: -213.399952
where:
bonds (distance) C4'-P energy: -44.576
bonds (distance) P-C4' energy: -50.964
flat angles C4'-P-C4' energy: -60.197
flat angles P-C4'-P energy: -30.870
tors. eta vs tors. theta energy: -26.793
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1052.147956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.147956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.580309 (E_RNA)
where:
Base-Base interactions energy: -736.278
where: short stacking energy: -317.728
Base-Backbone interact. energy: -0.759
local terms energy: -318.543270
where:
bonds (distance) C4'-P energy: -66.845
bonds (distance) P-C4' energy: -63.824
flat angles C4'-P-C4' energy: -65.225
flat angles P-C4'-P energy: -47.635
tors. eta vs tors. theta energy: -75.015
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1008.583654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.583654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.391049 (E_RNA)
where:
Base-Base interactions energy: -722.047
where: short stacking energy: -263.635
Base-Backbone interact. energy: -2.383
local terms energy: -284.960646
where:
bonds (distance) C4'-P energy: -56.640
bonds (distance) P-C4' energy: -67.623
flat angles C4'-P-C4' energy: -67.318
flat angles P-C4'-P energy: -30.792
tors. eta vs tors. theta energy: -62.588
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -954.523520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.523520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.362326 (E_RNA)
where:
Base-Base interactions energy: -650.317
where: short stacking energy: -273.635
Base-Backbone interact. energy: -0.768
local terms energy: -304.277368
where:
bonds (distance) C4'-P energy: -52.524
bonds (distance) P-C4' energy: -64.754
flat angles C4'-P-C4' energy: -66.698
flat angles P-C4'-P energy: -52.324
tors. eta vs tors. theta energy: -67.977
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -958.853601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.853601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.263236 (E_RNA)
where:
Base-Base interactions energy: -677.234
where: short stacking energy: -286.980
Base-Backbone interact. energy: -1.600
local terms energy: -280.428718
where:
bonds (distance) C4'-P energy: -60.794
bonds (distance) P-C4' energy: -61.478
flat angles C4'-P-C4' energy: -59.214
flat angles P-C4'-P energy: -26.152
tors. eta vs tors. theta energy: -72.790
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -836.245615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.245615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.469859 (E_RNA)
where:
Base-Base interactions energy: -557.888
where: short stacking energy: -240.916
Base-Backbone interact. energy: -0.233
local terms energy: -278.348555
where:
bonds (distance) C4'-P energy: -50.625
bonds (distance) P-C4' energy: -63.941
flat angles C4'-P-C4' energy: -66.409
flat angles P-C4'-P energy: -39.055
tors. eta vs tors. theta energy: -58.317
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -848.069630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.069630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.059577 (E_RNA)
where:
Base-Base interactions energy: -579.220
where: short stacking energy: -253.253
Base-Backbone interact. energy: 1.425
local terms energy: -271.263842
where:
bonds (distance) C4'-P energy: -58.958
bonds (distance) P-C4' energy: -54.464
flat angles C4'-P-C4' energy: -62.317
flat angles P-C4'-P energy: -41.924
tors. eta vs tors. theta energy: -53.600
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -778.805311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.805311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.079593 (E_RNA)
where:
Base-Base interactions energy: -524.143
where: short stacking energy: -208.217
Base-Backbone interact. energy: -1.800
local terms energy: -253.136619
where:
bonds (distance) C4'-P energy: -51.363
bonds (distance) P-C4' energy: -71.483
flat angles C4'-P-C4' energy: -51.901
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -51.077
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -698.257866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.257866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.770051 (E_RNA)
where:
Base-Base interactions energy: -467.207
where: short stacking energy: -213.955
Base-Backbone interact. energy: -0.875
local terms energy: -230.688344
where:
bonds (distance) C4'-P energy: -48.187
bonds (distance) P-C4' energy: -60.766
flat angles C4'-P-C4' energy: -56.035
flat angles P-C4'-P energy: -34.029
tors. eta vs tors. theta energy: -31.672
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -714.162583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.162583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.569227 (E_RNA)
where:
Base-Base interactions energy: -491.230
where: short stacking energy: -205.619
Base-Backbone interact. energy: 1.976
local terms energy: -225.315334
where:
bonds (distance) C4'-P energy: -40.443
bonds (distance) P-C4' energy: -48.232
flat angles C4'-P-C4' energy: -51.728
flat angles P-C4'-P energy: -39.515
tors. eta vs tors. theta energy: -45.398
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -654.432996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.432996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.431662 (E_RNA)
where:
Base-Base interactions energy: -451.701
where: short stacking energy: -170.678
Base-Backbone interact. energy: -1.271
local terms energy: -202.459479
where:
bonds (distance) C4'-P energy: -54.225
bonds (distance) P-C4' energy: -52.584
flat angles C4'-P-C4' energy: -41.287
flat angles P-C4'-P energy: -29.968
tors. eta vs tors. theta energy: -24.396
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1065.992941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.992941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.801360 (E_RNA)
where:
Base-Base interactions energy: -744.926
where: short stacking energy: -311.705
Base-Backbone interact. energy: -1.866
local terms energy: -320.009447
where:
bonds (distance) C4'-P energy: -64.947
bonds (distance) P-C4' energy: -59.868
flat angles C4'-P-C4' energy: -72.419
flat angles P-C4'-P energy: -46.487
tors. eta vs tors. theta energy: -76.288
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1008.014305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.014305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.675561 (E_RNA)
where:
Base-Base interactions energy: -706.567
where: short stacking energy: -305.132
Base-Backbone interact. energy: -1.512
local terms energy: -301.597383
where:
bonds (distance) C4'-P energy: -51.415
bonds (distance) P-C4' energy: -54.839
flat angles C4'-P-C4' energy: -70.781
flat angles P-C4'-P energy: -37.171
tors. eta vs tors. theta energy: -87.390
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -997.260146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.260146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.510151 (E_RNA)
where:
Base-Base interactions energy: -703.683
where: short stacking energy: -267.852
Base-Backbone interact. energy: -1.890
local terms energy: -291.937200
where:
bonds (distance) C4'-P energy: -62.308
bonds (distance) P-C4' energy: -58.375
flat angles C4'-P-C4' energy: -66.903
flat angles P-C4'-P energy: -42.495
tors. eta vs tors. theta energy: -61.856
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -905.056782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.056782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.145074 (E_RNA)
where:
Base-Base interactions energy: -614.631
where: short stacking energy: -266.799
Base-Backbone interact. energy: -0.876
local terms energy: -289.638154
where:
bonds (distance) C4'-P energy: -59.415
bonds (distance) P-C4' energy: -61.092
flat angles C4'-P-C4' energy: -67.866
flat angles P-C4'-P energy: -34.944
tors. eta vs tors. theta energy: -66.322
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -843.817243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.817243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.841990 (E_RNA)
where:
Base-Base interactions energy: -573.155
where: short stacking energy: -268.085
Base-Backbone interact. energy: -1.625
local terms energy: -271.062419
where:
bonds (distance) C4'-P energy: -43.133
bonds (distance) P-C4' energy: -66.966
flat angles C4'-P-C4' energy: -58.794
flat angles P-C4'-P energy: -40.702
tors. eta vs tors. theta energy: -61.467
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -893.835809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.835809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.725036 (E_RNA)
where:
Base-Base interactions energy: -600.533
where: short stacking energy: -259.097
Base-Backbone interact. energy: 0.681
local terms energy: -294.873652
where:
bonds (distance) C4'-P energy: -58.457
bonds (distance) P-C4' energy: -63.501
flat angles C4'-P-C4' energy: -64.438
flat angles P-C4'-P energy: -40.243
tors. eta vs tors. theta energy: -68.234
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -751.733462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.733462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.340150 (E_RNA)
where:
Base-Base interactions energy: -501.713
where: short stacking energy: -228.956
Base-Backbone interact. energy: -1.287
local terms energy: -249.339996
where:
bonds (distance) C4'-P energy: -41.784
bonds (distance) P-C4' energy: -64.421
flat angles C4'-P-C4' energy: -57.735
flat angles P-C4'-P energy: -45.154
tors. eta vs tors. theta energy: -40.246
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -702.490218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.490218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.383572 (E_RNA)
where:
Base-Base interactions energy: -455.879
where: short stacking energy: -198.666
Base-Backbone interact. energy: -1.545
local terms energy: -245.960378
where:
bonds (distance) C4'-P energy: -57.379
bonds (distance) P-C4' energy: -58.858
flat angles C4'-P-C4' energy: -57.081
flat angles P-C4'-P energy: -25.926
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -724.242032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.242032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.951080 (E_RNA)
where:
Base-Base interactions energy: -488.209
where: short stacking energy: -212.454
Base-Backbone interact. energy: -1.255
local terms energy: -235.487881
where:
bonds (distance) C4'-P energy: -45.591
bonds (distance) P-C4' energy: -58.602
flat angles C4'-P-C4' energy: -51.580
flat angles P-C4'-P energy: -44.717
tors. eta vs tors. theta energy: -34.998
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -665.205794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.205794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.644828 (E_RNA)
where:
Base-Base interactions energy: -451.203
where: short stacking energy: -194.818
Base-Backbone interact. energy: -2.218
local terms energy: -213.223593
where:
bonds (distance) C4'-P energy: -44.334
bonds (distance) P-C4' energy: -58.081
flat angles C4'-P-C4' energy: -56.389
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -31.102
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1043.857646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.857646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.517517 (E_RNA)
where:
Base-Base interactions energy: -720.866
where: short stacking energy: -305.023
Base-Backbone interact. energy: -1.688
local terms energy: -322.963626
where:
bonds (distance) C4'-P energy: -61.248
bonds (distance) P-C4' energy: -65.222
flat angles C4'-P-C4' energy: -73.227
flat angles P-C4'-P energy: -50.262
tors. eta vs tors. theta energy: -73.005
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1014.236704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.236704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.776005 (E_RNA)
where:
Base-Base interactions energy: -678.756
where: short stacking energy: -297.788
Base-Backbone interact. energy: -1.795
local terms energy: -334.225339
where:
bonds (distance) C4'-P energy: -63.044
bonds (distance) P-C4' energy: -70.044
flat angles C4'-P-C4' energy: -72.125
flat angles P-C4'-P energy: -47.260
tors. eta vs tors. theta energy: -81.752
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -973.232895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.232895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.429649 (E_RNA)
where:
Base-Base interactions energy: -671.375
where: short stacking energy: -289.278
Base-Backbone interact. energy: -0.861
local terms energy: -301.194259
where:
bonds (distance) C4'-P energy: -60.229
bonds (distance) P-C4' energy: -69.302
flat angles C4'-P-C4' energy: -66.569
flat angles P-C4'-P energy: -36.977
tors. eta vs tors. theta energy: -68.118
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -915.822334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.822334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.960940 (E_RNA)
where:
Base-Base interactions energy: -617.164
where: short stacking energy: -264.984
Base-Backbone interact. energy: -1.356
local terms energy: -298.441083
where:
bonds (distance) C4'-P energy: -62.169
bonds (distance) P-C4' energy: -61.308
flat angles C4'-P-C4' energy: -69.184
flat angles P-C4'-P energy: -40.517
tors. eta vs tors. theta energy: -65.263
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -894.234516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.234516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.646327 (E_RNA)
where:
Base-Base interactions energy: -616.326
where: short stacking energy: -261.812
Base-Backbone interact. energy: -0.774
local terms energy: -277.546762
where:
bonds (distance) C4'-P energy: -52.510
bonds (distance) P-C4' energy: -58.280
flat angles C4'-P-C4' energy: -69.592
flat angles P-C4'-P energy: -38.950
tors. eta vs tors. theta energy: -58.215
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -799.317755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.317755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.040046 (E_RNA)
where:
Base-Base interactions energy: -547.706
where: short stacking energy: -231.891
Base-Backbone interact. energy: -1.260
local terms energy: -251.073726
where:
bonds (distance) C4'-P energy: -50.774
bonds (distance) P-C4' energy: -64.301
flat angles C4'-P-C4' energy: -54.577
flat angles P-C4'-P energy: -30.802
tors. eta vs tors. theta energy: -50.620
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -728.836217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.836217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.420357 (E_RNA)
where:
Base-Base interactions energy: -469.985
where: short stacking energy: -201.721
Base-Backbone interact. energy: -1.551
local terms energy: -257.884243
where:
bonds (distance) C4'-P energy: -59.080
bonds (distance) P-C4' energy: -56.548
flat angles C4'-P-C4' energy: -61.919
flat angles P-C4'-P energy: -41.270
tors. eta vs tors. theta energy: -39.068
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -716.794247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.794247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.575558 (E_RNA)
where:
Base-Base interactions energy: -481.007
where: short stacking energy: -219.512
Base-Backbone interact. energy: 4.072
local terms energy: -240.640775
where:
bonds (distance) C4'-P energy: -50.122
bonds (distance) P-C4' energy: -51.732
flat angles C4'-P-C4' energy: -52.603
flat angles P-C4'-P energy: -43.907
tors. eta vs tors. theta energy: -42.276
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -696.180086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.180086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.225982 (E_RNA)
where:
Base-Base interactions energy: -484.308
where: short stacking energy: -203.335
Base-Backbone interact. energy: -2.072
local terms energy: -210.845428
where:
bonds (distance) C4'-P energy: -41.436
bonds (distance) P-C4' energy: -42.434
flat angles C4'-P-C4' energy: -54.446
flat angles P-C4'-P energy: -28.477
tors. eta vs tors. theta energy: -44.053
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -646.063890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.063890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.873628 (E_RNA)
where:
Base-Base interactions energy: -455.703
where: short stacking energy: -186.415
Base-Backbone interact. energy: 0.660
local terms energy: -192.830829
where:
bonds (distance) C4'-P energy: -40.435
bonds (distance) P-C4' energy: -57.709
flat angles C4'-P-C4' energy: -38.345
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -32.516
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1040.350703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.350703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.978220 (E_RNA)
where:
Base-Base interactions energy: -724.905
where: short stacking energy: -294.742
Base-Backbone interact. energy: -0.574
local terms energy: -315.499424
where:
bonds (distance) C4'-P energy: -70.575
bonds (distance) P-C4' energy: -63.219
flat angles C4'-P-C4' energy: -72.643
flat angles P-C4'-P energy: -43.486
tors. eta vs tors. theta energy: -65.577
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -998.596652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.596652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.951012 (E_RNA)
where:
Base-Base interactions energy: -683.469
where: short stacking energy: -312.455
Base-Backbone interact. energy: -1.069
local terms energy: -316.413238
where:
bonds (distance) C4'-P energy: -62.179
bonds (distance) P-C4' energy: -54.294
flat angles C4'-P-C4' energy: -69.552
flat angles P-C4'-P energy: -48.763
tors. eta vs tors. theta energy: -81.625
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -970.488911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.488911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.242184 (E_RNA)
where:
Base-Base interactions energy: -676.278
where: short stacking energy: -286.277
Base-Backbone interact. energy: 1.389
local terms energy: -296.352580
where:
bonds (distance) C4'-P energy: -57.391
bonds (distance) P-C4' energy: -66.007
flat angles C4'-P-C4' energy: -50.138
flat angles P-C4'-P energy: -45.049
tors. eta vs tors. theta energy: -77.768
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -931.396773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.396773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.971163 (E_RNA)
where:
Base-Base interactions energy: -645.040
where: short stacking energy: -264.780
Base-Backbone interact. energy: -1.444
local terms energy: -285.487556
where:
bonds (distance) C4'-P energy: -51.926
bonds (distance) P-C4' energy: -59.119
flat angles C4'-P-C4' energy: -66.567
flat angles P-C4'-P energy: -45.392
tors. eta vs tors. theta energy: -62.483
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -922.696664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.696664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.181916 (E_RNA)
where:
Base-Base interactions energy: -640.226
where: short stacking energy: -277.266
Base-Backbone interact. energy: -2.137
local terms energy: -280.818754
where:
bonds (distance) C4'-P energy: -54.884
bonds (distance) P-C4' energy: -47.987
flat angles C4'-P-C4' energy: -66.543
flat angles P-C4'-P energy: -42.730
tors. eta vs tors. theta energy: -68.675
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -852.199074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.199074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.423970 (E_RNA)
where:
Base-Base interactions energy: -567.850
where: short stacking energy: -257.799
Base-Backbone interact. energy: -0.824
local terms energy: -283.750607
where:
bonds (distance) C4'-P energy: -55.007
bonds (distance) P-C4' energy: -53.573
flat angles C4'-P-C4' energy: -61.562
flat angles P-C4'-P energy: -46.425
tors. eta vs tors. theta energy: -67.183
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -713.258340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.258340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.047042 (E_RNA)
where:
Base-Base interactions energy: -466.957
where: short stacking energy: -202.812
Base-Backbone interact. energy: -1.036
local terms energy: -246.054065
where:
bonds (distance) C4'-P energy: -50.299
bonds (distance) P-C4' energy: -61.687
flat angles C4'-P-C4' energy: -65.911
flat angles P-C4'-P energy: -38.167
tors. eta vs tors. theta energy: -29.991
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -725.366937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.366937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.562281 (E_RNA)
where:
Base-Base interactions energy: -502.041
where: short stacking energy: -209.278
Base-Backbone interact. energy: -1.692
local terms energy: -221.828812
where:
bonds (distance) C4'-P energy: -50.271
bonds (distance) P-C4' energy: -45.116
flat angles C4'-P-C4' energy: -54.559
flat angles P-C4'-P energy: -40.032
tors. eta vs tors. theta energy: -31.851
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -706.111375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.111375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.790544 (E_RNA)
where:
Base-Base interactions energy: -494.405
where: short stacking energy: -204.249
Base-Backbone interact. energy: -1.678
local terms energy: -210.706955
where:
bonds (distance) C4'-P energy: -50.068
bonds (distance) P-C4' energy: -41.382
flat angles C4'-P-C4' energy: -54.380
flat angles P-C4'-P energy: -43.408
tors. eta vs tors. theta energy: -21.470
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: 10, replica: 10
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -664.385809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.385809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.600234 (E_RNA)
where:
Base-Base interactions energy: -448.836
where: short stacking energy: -200.519
Base-Backbone interact. energy: -0.475
local terms energy: -217.289195
where:
bonds (distance) C4'-P energy: -43.859
bonds (distance) P-C4' energy: -53.491
flat angles C4'-P-C4' energy: -46.929
flat angles P-C4'-P energy: -35.416
tors. eta vs tors. theta energy: -37.594
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1052.502001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.502001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.608023 (E_RNA)
where:
Base-Base interactions energy: -743.127
where: short stacking energy: -315.479
Base-Backbone interact. energy: -1.002
local terms energy: -309.478857
where:
bonds (distance) C4'-P energy: -54.207
bonds (distance) P-C4' energy: -61.599
flat angles C4'-P-C4' energy: -71.698
flat angles P-C4'-P energy: -45.917
tors. eta vs tors. theta energy: -76.058
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -990.172795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.172795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.223622 (E_RNA)
where:
Base-Base interactions energy: -678.407
where: short stacking energy: -303.670
Base-Backbone interact. energy: -0.462
local terms energy: -311.354399
where:
bonds (distance) C4'-P energy: -67.714
bonds (distance) P-C4' energy: -56.790
flat angles C4'-P-C4' energy: -61.873
flat angles P-C4'-P energy: -45.028
tors. eta vs tors. theta energy: -79.949
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -977.316917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.316917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.982369 (E_RNA)
where:
Base-Base interactions energy: -687.067
where: short stacking energy: -295.477
Base-Backbone interact. energy: 3.526
local terms energy: -294.441456
where:
bonds (distance) C4'-P energy: -53.094
bonds (distance) P-C4' energy: -67.011
flat angles C4'-P-C4' energy: -69.680
flat angles P-C4'-P energy: -26.923
tors. eta vs tors. theta energy: -77.734
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -919.299536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.299536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.458397 (E_RNA)
where:
Base-Base interactions energy: -628.342
where: short stacking energy: -270.663
Base-Backbone interact. energy: -0.490
local terms energy: -290.626899
where:
bonds (distance) C4'-P energy: -58.353
bonds (distance) P-C4' energy: -58.340
flat angles C4'-P-C4' energy: -64.931
flat angles P-C4'-P energy: -36.173
tors. eta vs tors. theta energy: -72.830
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -857.284185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.284185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.626980 (E_RNA)
where:
Base-Base interactions energy: -571.421
where: short stacking energy: -255.468
Base-Backbone interact. energy: -0.890
local terms energy: -285.316286
where:
bonds (distance) C4'-P energy: -50.150
bonds (distance) P-C4' energy: -68.352
flat angles C4'-P-C4' energy: -55.614
flat angles P-C4'-P energy: -49.388
tors. eta vs tors. theta energy: -61.812
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -863.755796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.755796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.800090 (E_RNA)
where:
Base-Base interactions energy: -578.028
where: short stacking energy: -249.795
Base-Backbone interact. energy: -0.801
local terms energy: -286.971047
where:
bonds (distance) C4'-P energy: -60.872
bonds (distance) P-C4' energy: -61.612
flat angles C4'-P-C4' energy: -60.883
flat angles P-C4'-P energy: -42.875
tors. eta vs tors. theta energy: -60.730
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -746.970011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.970011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.406397 (E_RNA)
where:
Base-Base interactions energy: -499.267
where: short stacking energy: -208.024
Base-Backbone interact. energy: -1.887
local terms energy: -246.252853
where:
bonds (distance) C4'-P energy: -55.931
bonds (distance) P-C4' energy: -55.349
flat angles C4'-P-C4' energy: -51.967
flat angles P-C4'-P energy: -37.422
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -679.695855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.695855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.296998 (E_RNA)
where:
Base-Base interactions energy: -443.313
where: short stacking energy: -178.420
Base-Backbone interact. energy: -0.888
local terms energy: -236.095883
where:
bonds (distance) C4'-P energy: -45.366
bonds (distance) P-C4' energy: -66.504
flat angles C4'-P-C4' energy: -52.008
flat angles P-C4'-P energy: -38.997
tors. eta vs tors. theta energy: -33.221
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -704.968695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.968695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.133297 (E_RNA)
where:
Base-Base interactions energy: -496.537
where: short stacking energy: -185.808
Base-Backbone interact. energy: 0.825
local terms energy: -209.420395
where:
bonds (distance) C4'-P energy: -55.426
bonds (distance) P-C4' energy: -67.310
flat angles C4'-P-C4' energy: -40.791
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -22.982
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -675.293585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.293585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.954736 (E_RNA)
where:
Base-Base interactions energy: -465.839
where: short stacking energy: -203.663
Base-Backbone interact. energy: 0.904
local terms energy: -213.019929
where:
bonds (distance) C4'-P energy: -39.257
bonds (distance) P-C4' energy: -49.646
flat angles C4'-P-C4' energy: -44.829
flat angles P-C4'-P energy: -34.753
tors. eta vs tors. theta energy: -44.535
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1056.918600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.918600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.533342 (E_RNA)
where:
Base-Base interactions energy: -742.167
where: short stacking energy: -315.555
Base-Backbone interact. energy: -2.611
local terms energy: -314.754853
where:
bonds (distance) C4'-P energy: -58.647
bonds (distance) P-C4' energy: -61.612
flat angles C4'-P-C4' energy: -76.572
flat angles P-C4'-P energy: -39.974
tors. eta vs tors. theta energy: -77.949
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1018.605145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.605145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.213806 (E_RNA)
where:
Base-Base interactions energy: -702.430
where: short stacking energy: -288.852
Base-Backbone interact. energy: -1.532
local terms energy: -315.252423
where:
bonds (distance) C4'-P energy: -65.420
bonds (distance) P-C4' energy: -65.848
flat angles C4'-P-C4' energy: -69.669
flat angles P-C4'-P energy: -41.927
tors. eta vs tors. theta energy: -72.389
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -982.571782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.571782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.838118 (E_RNA)
where:
Base-Base interactions energy: -678.742
where: short stacking energy: -304.503
Base-Backbone interact. energy: -0.591
local terms energy: -305.505082
where:
bonds (distance) C4'-P energy: -53.534
bonds (distance) P-C4' energy: -58.031
flat angles C4'-P-C4' energy: -71.476
flat angles P-C4'-P energy: -40.475
tors. eta vs tors. theta energy: -81.990
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -888.101532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.101532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.012350 (E_RNA)
where:
Base-Base interactions energy: -592.495
where: short stacking energy: -257.544
Base-Backbone interact. energy: 0.722
local terms energy: -297.239336
where:
bonds (distance) C4'-P energy: -50.324
bonds (distance) P-C4' energy: -64.147
flat angles C4'-P-C4' energy: -73.102
flat angles P-C4'-P energy: -40.682
tors. eta vs tors. theta energy: -68.984
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -859.310250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.310250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.602038 (E_RNA)
where:
Base-Base interactions energy: -574.670
where: short stacking energy: -243.404
Base-Backbone interact. energy: 0.396
local terms energy: -285.328687
where:
bonds (distance) C4'-P energy: -55.467
bonds (distance) P-C4' energy: -60.833
flat angles C4'-P-C4' energy: -69.210
flat angles P-C4'-P energy: -43.597
tors. eta vs tors. theta energy: -56.222
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -834.825039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.825039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.185425 (E_RNA)
where:
Base-Base interactions energy: -562.193
where: short stacking energy: -247.207
Base-Backbone interact. energy: -0.889
local terms energy: -272.103305
where:
bonds (distance) C4'-P energy: -65.396
bonds (distance) P-C4' energy: -49.563
flat angles C4'-P-C4' energy: -59.719
flat angles P-C4'-P energy: -34.556
tors. eta vs tors. theta energy: -62.870
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -763.635710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.635710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.886377 (E_RNA)
where:
Base-Base interactions energy: -513.434
where: short stacking energy: -215.338
Base-Backbone interact. energy: -1.830
local terms energy: -248.622708
where:
bonds (distance) C4'-P energy: -56.338
bonds (distance) P-C4' energy: -54.811
flat angles C4'-P-C4' energy: -58.694
flat angles P-C4'-P energy: -37.136
tors. eta vs tors. theta energy: -41.643
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -693.133077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.133077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.481676 (E_RNA)
where:
Base-Base interactions energy: -469.837
where: short stacking energy: -211.181
Base-Backbone interact. energy: 0.839
local terms energy: -224.484092
where:
bonds (distance) C4'-P energy: -52.171
bonds (distance) P-C4' energy: -57.294
flat angles C4'-P-C4' energy: -54.490
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -662.098855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.098855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.063039 (E_RNA)
where:
Base-Base interactions energy: -428.279
where: short stacking energy: -184.396
Base-Backbone interact. energy: 1.815
local terms energy: -236.599542
where:
bonds (distance) C4'-P energy: -61.282
bonds (distance) P-C4' energy: -52.657
flat angles C4'-P-C4' energy: -41.427
flat angles P-C4'-P energy: -39.947
tors. eta vs tors. theta energy: -41.286
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -667.424629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.424629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.924540 (E_RNA)
where:
Base-Base interactions energy: -441.024
where: short stacking energy: -178.450
Base-Backbone interact. energy: -2.069
local terms energy: -224.831699
where:
bonds (distance) C4'-P energy: -60.229
bonds (distance) P-C4' energy: -54.375
flat angles C4'-P-C4' energy: -49.208
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -36.845
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1048.736976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.736976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.371768 (E_RNA)
where:
Base-Base interactions energy: -727.754
where: short stacking energy: -304.948
Base-Backbone interact. energy: -1.138
local terms energy: -320.479777
where:
bonds (distance) C4'-P energy: -61.035
bonds (distance) P-C4' energy: -71.162
flat angles C4'-P-C4' energy: -66.461
flat angles P-C4'-P energy: -37.412
tors. eta vs tors. theta energy: -84.410
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1029.274372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.022221 (E_RNA)
where:
Base-Base interactions energy: -707.379
where: short stacking energy: -301.394
Base-Backbone interact. energy: -1.934
local terms energy: -320.710090
where:
bonds (distance) C4'-P energy: -62.354
bonds (distance) P-C4' energy: -64.040
flat angles C4'-P-C4' energy: -68.369
flat angles P-C4'-P energy: -40.777
tors. eta vs tors. theta energy: -85.171
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -984.997124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.997124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.277250 (E_RNA)
where:
Base-Base interactions energy: -691.225
where: short stacking energy: -304.344
Base-Backbone interact. energy: -2.155
local terms energy: -293.897147
where:
bonds (distance) C4'-P energy: -49.919
bonds (distance) P-C4' energy: -54.087
flat angles C4'-P-C4' energy: -68.398
flat angles P-C4'-P energy: -41.639
tors. eta vs tors. theta energy: -79.854
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -906.516266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.516266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.931796 (E_RNA)
where:
Base-Base interactions energy: -603.675
where: short stacking energy: -261.434
Base-Backbone interact. energy: -2.492
local terms energy: -300.764696
where:
bonds (distance) C4'-P energy: -70.324
bonds (distance) P-C4' energy: -65.811
flat angles C4'-P-C4' energy: -59.810
flat angles P-C4'-P energy: -40.799
tors. eta vs tors. theta energy: -64.020
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -896.622313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.622313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.814941 (E_RNA)
where:
Base-Base interactions energy: -614.374
where: short stacking energy: -258.509
Base-Backbone interact. energy: -0.860
local terms energy: -283.581099
where:
bonds (distance) C4'-P energy: -56.574
bonds (distance) P-C4' energy: -48.616
flat angles C4'-P-C4' energy: -68.648
flat angles P-C4'-P energy: -41.922
tors. eta vs tors. theta energy: -67.822
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -814.445927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.445927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.124644 (E_RNA)
where:
Base-Base interactions energy: -552.424
where: short stacking energy: -247.533
Base-Backbone interact. energy: -0.338
local terms energy: -262.362807
where:
bonds (distance) C4'-P energy: -58.473
bonds (distance) P-C4' energy: -55.503
flat angles C4'-P-C4' energy: -62.132
flat angles P-C4'-P energy: -28.186
tors. eta vs tors. theta energy: -58.068
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: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -762.730997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.730997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.314775 (E_RNA)
where:
Base-Base interactions energy: -519.609
where: short stacking energy: -233.043
Base-Backbone interact. energy: -0.199
local terms energy: -243.506222
where:
bonds (distance) C4'-P energy: -47.723
bonds (distance) P-C4' energy: -55.417
flat angles C4'-P-C4' energy: -61.631
flat angles P-C4'-P energy: -32.242
tors. eta vs tors. theta energy: -46.493
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -726.258159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.258159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.294349 (E_RNA)
where:
Base-Base interactions energy: -491.884
where: short stacking energy: -209.604
Base-Backbone interact. energy: 0.253
local terms energy: -235.663340
where:
bonds (distance) C4'-P energy: -57.267
bonds (distance) P-C4' energy: -54.692
flat angles C4'-P-C4' energy: -59.579
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -42.892
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -672.011229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.011229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.624252 (E_RNA)
where:
Base-Base interactions energy: -448.855
where: short stacking energy: -181.161
Base-Backbone interact. energy: 1.189
local terms energy: -224.957895
where:
bonds (distance) C4'-P energy: -50.937
bonds (distance) P-C4' energy: -61.956
flat angles C4'-P-C4' energy: -59.935
flat angles P-C4'-P energy: -31.636
tors. eta vs tors. theta energy: -20.493
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -682.473099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.473099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.877369 (E_RNA)
where:
Base-Base interactions energy: -465.629
where: short stacking energy: -205.239
Base-Backbone interact. energy: 2.808
local terms energy: -220.056243
where:
bonds (distance) C4'-P energy: -41.890
bonds (distance) P-C4' energy: -53.606
flat angles C4'-P-C4' energy: -48.111
flat angles P-C4'-P energy: -37.956
tors. eta vs tors. theta energy: -38.493
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1043.825825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.825825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.874528 (E_RNA)
where:
Base-Base interactions energy: -726.896
where: short stacking energy: -316.633
Base-Backbone interact. energy: 2.558
local terms energy: -320.536113
where:
bonds (distance) C4'-P energy: -61.345
bonds (distance) P-C4' energy: -58.472
flat angles C4'-P-C4' energy: -77.776
flat angles P-C4'-P energy: -43.147
tors. eta vs tors. theta energy: -79.797
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1011.662643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.662643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.417131 (E_RNA)
where:
Base-Base interactions energy: -715.734
where: short stacking energy: -306.668
Base-Backbone interact. energy: -0.810
local terms energy: -295.873477
where:
bonds (distance) C4'-P energy: -57.156
bonds (distance) P-C4' energy: -58.836
flat angles C4'-P-C4' energy: -71.558
flat angles P-C4'-P energy: -33.091
tors. eta vs tors. theta energy: -75.232
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -992.350033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.350033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.548230 (E_RNA)
where:
Base-Base interactions energy: -675.323
where: short stacking energy: -292.912
Base-Backbone interact. energy: -0.989
local terms energy: -316.235557
where:
bonds (distance) C4'-P energy: -62.381
bonds (distance) P-C4' energy: -67.888
flat angles C4'-P-C4' energy: -71.125
flat angles P-C4'-P energy: -38.983
tors. eta vs tors. theta energy: -75.858
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -917.942248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.942248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.218398 (E_RNA)
where:
Base-Base interactions energy: -621.668
where: short stacking energy: -265.966
Base-Backbone interact. energy: -0.252
local terms energy: -296.298789
where:
bonds (distance) C4'-P energy: -60.670
bonds (distance) P-C4' energy: -64.383
flat angles C4'-P-C4' energy: -66.033
flat angles P-C4'-P energy: -41.311
tors. eta vs tors. theta energy: -63.902
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -888.522795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.522795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.819757 (E_RNA)
where:
Base-Base interactions energy: -615.987
where: short stacking energy: -262.985
Base-Backbone interact. energy: 3.433
local terms energy: -276.265592
where:
bonds (distance) C4'-P energy: -49.834
bonds (distance) P-C4' energy: -57.752
flat angles C4'-P-C4' energy: -59.118
flat angles P-C4'-P energy: -44.814
tors. eta vs tors. theta energy: -64.748
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -808.601596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.601596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.170915 (E_RNA)
where:
Base-Base interactions energy: -564.632
where: short stacking energy: -237.860
Base-Backbone interact. energy: 2.868
local terms energy: -249.407534
where:
bonds (distance) C4'-P energy: -50.981
bonds (distance) P-C4' energy: -57.687
flat angles C4'-P-C4' energy: -62.098
flat angles P-C4'-P energy: -30.874
tors. eta vs tors. theta energy: -47.767
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -798.288435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.288435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.741381 (E_RNA)
where:
Base-Base interactions energy: -534.444
where: short stacking energy: -224.840
Base-Backbone interact. energy: 0.702
local terms energy: -264.999141
where:
bonds (distance) C4'-P energy: -58.497
bonds (distance) P-C4' energy: -57.121
flat angles C4'-P-C4' energy: -57.660
flat angles P-C4'-P energy: -33.591
tors. eta vs tors. theta energy: -58.129
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -726.580889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.580889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.088275 (E_RNA)
where:
Base-Base interactions energy: -475.090
where: short stacking energy: -192.768
Base-Backbone interact. energy: -1.122
local terms energy: -251.876280
where:
bonds (distance) C4'-P energy: -49.998
bonds (distance) P-C4' energy: -65.690
flat angles C4'-P-C4' energy: -59.711
flat angles P-C4'-P energy: -28.894
tors. eta vs tors. theta energy: -47.582
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -689.736195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.736195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.985651 (E_RNA)
where:
Base-Base interactions energy: -472.483
where: short stacking energy: -214.456
Base-Backbone interact. energy: -1.380
local terms energy: -216.122865
where:
bonds (distance) C4'-P energy: -50.094
bonds (distance) P-C4' energy: -54.567
flat angles C4'-P-C4' energy: -48.520
flat angles P-C4'-P energy: -32.114
tors. eta vs tors. theta energy: -30.828
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -677.560253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.560253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.938684 (E_RNA)
where:
Base-Base interactions energy: -466.545
where: short stacking energy: -179.172
Base-Backbone interact. energy: -1.763
local terms energy: -210.631224
where:
bonds (distance) C4'-P energy: -50.668
bonds (distance) P-C4' energy: -43.766
flat angles C4'-P-C4' energy: -59.194
flat angles P-C4'-P energy: -19.873
tors. eta vs tors. theta energy: -37.131
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1016.088747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.088747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.029228 (E_RNA)
where:
Base-Base interactions energy: -703.771
where: short stacking energy: -292.992
Base-Backbone interact. energy: -1.010
local terms energy: -312.248035
where:
bonds (distance) C4'-P energy: -55.722
bonds (distance) P-C4' energy: -68.676
flat angles C4'-P-C4' energy: -64.002
flat angles P-C4'-P energy: -50.391
tors. eta vs tors. theta energy: -73.458
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1034.697590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.697590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.376582 (E_RNA)
where:
Base-Base interactions energy: -715.863
where: short stacking energy: -302.136
Base-Backbone interact. energy: -1.852
local terms energy: -317.661076
where:
bonds (distance) C4'-P energy: -58.331
bonds (distance) P-C4' energy: -63.916
flat angles C4'-P-C4' energy: -69.659
flat angles P-C4'-P energy: -48.523
tors. eta vs tors. theta energy: -77.233
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -995.836662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.836662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.002884 (E_RNA)
where:
Base-Base interactions energy: -683.397
where: short stacking energy: -296.352
Base-Backbone interact. energy: -2.157
local terms energy: -310.448382
where:
bonds (distance) C4'-P energy: -56.245
bonds (distance) P-C4' energy: -54.489
flat angles C4'-P-C4' energy: -67.048
flat angles P-C4'-P energy: -51.490
tors. eta vs tors. theta energy: -81.177
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -905.199945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.199945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.449526 (E_RNA)
where:
Base-Base interactions energy: -610.566
where: short stacking energy: -270.753
Base-Backbone interact. energy: -0.163
local terms energy: -294.721239
where:
bonds (distance) C4'-P energy: -52.287
bonds (distance) P-C4' energy: -61.914
flat angles C4'-P-C4' energy: -65.253
flat angles P-C4'-P energy: -37.649
tors. eta vs tors. theta energy: -77.617
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -906.222939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.222939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.579796 (E_RNA)
where:
Base-Base interactions energy: -612.366
where: short stacking energy: -263.790
Base-Backbone interact. energy: -0.027
local terms energy: -294.186888
where:
bonds (distance) C4'-P energy: -53.344
bonds (distance) P-C4' energy: -69.917
flat angles C4'-P-C4' energy: -55.267
flat angles P-C4'-P energy: -41.586
tors. eta vs tors. theta energy: -74.072
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -807.685310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.685310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.095523 (E_RNA)
where:
Base-Base interactions energy: -545.872
where: short stacking energy: -225.012
Base-Backbone interact. energy: 2.634
local terms energy: -264.857669
where:
bonds (distance) C4'-P energy: -62.629
bonds (distance) P-C4' energy: -56.248
flat angles C4'-P-C4' energy: -60.428
flat angles P-C4'-P energy: -32.855
tors. eta vs tors. theta energy: -52.698
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -815.565564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.565564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.087926 (E_RNA)
where:
Base-Base interactions energy: -571.892
where: short stacking energy: -231.822
Base-Backbone interact. energy: -1.330
local terms energy: -242.866216
where:
bonds (distance) C4'-P energy: -52.942
bonds (distance) P-C4' energy: -52.722
flat angles C4'-P-C4' energy: -47.424
flat angles P-C4'-P energy: -33.073
tors. eta vs tors. theta energy: -56.706
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -702.071679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.071679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.536090 (E_RNA)
where:
Base-Base interactions energy: -471.047
where: short stacking energy: -188.572
Base-Backbone interact. energy: 1.840
local terms energy: -233.329258
where:
bonds (distance) C4'-P energy: -65.413
bonds (distance) P-C4' energy: -50.620
flat angles C4'-P-C4' energy: -52.169
flat angles P-C4'-P energy: -30.931
tors. eta vs tors. theta energy: -34.196
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -698.933380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.933380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.489944 (E_RNA)
where:
Base-Base interactions energy: -484.938
where: short stacking energy: -191.692
Base-Backbone interact. energy: 2.325
local terms energy: -216.876894
where:
bonds (distance) C4'-P energy: -48.743
bonds (distance) P-C4' energy: -52.673
flat angles C4'-P-C4' energy: -50.545
flat angles P-C4'-P energy: -31.599
tors. eta vs tors. theta energy: -33.317
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -666.871771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.871771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.183309 (E_RNA)
where:
Base-Base interactions energy: -446.812
where: short stacking energy: -193.398
Base-Backbone interact. energy: 0.696
local terms energy: -221.066957
where:
bonds (distance) C4'-P energy: -36.921
bonds (distance) P-C4' energy: -55.325
flat angles C4'-P-C4' energy: -55.939
flat angles P-C4'-P energy: -40.870
tors. eta vs tors. theta energy: -32.012
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1040.825040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.825040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.234905 (E_RNA)
where:
Base-Base interactions energy: -714.972
where: short stacking energy: -298.303
Base-Backbone interact. energy: -2.581
local terms energy: -323.682262
where:
bonds (distance) C4'-P energy: -58.204
bonds (distance) P-C4' energy: -71.335
flat angles C4'-P-C4' energy: -70.423
flat angles P-C4'-P energy: -47.711
tors. eta vs tors. theta energy: -76.009
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1017.184079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.184079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.765052 (E_RNA)
where:
Base-Base interactions energy: -700.793
where: short stacking energy: -305.249
Base-Backbone interact. energy: -2.965
local terms energy: -314.007363
where:
bonds (distance) C4'-P energy: -71.849
bonds (distance) P-C4' energy: -62.086
flat angles C4'-P-C4' energy: -66.126
flat angles P-C4'-P energy: -36.523
tors. eta vs tors. theta energy: -77.424
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -984.433773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.433773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.084000 (E_RNA)
where:
Base-Base interactions energy: -695.164
where: short stacking energy: -280.985
Base-Backbone interact. energy: -2.208
local terms energy: -288.711699
where:
bonds (distance) C4'-P energy: -49.189
bonds (distance) P-C4' energy: -57.283
flat angles C4'-P-C4' energy: -69.076
flat angles P-C4'-P energy: -33.301
tors. eta vs tors. theta energy: -79.863
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -935.335119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.335119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.489305 (E_RNA)
where:
Base-Base interactions energy: -637.785
where: short stacking energy: -277.538
Base-Backbone interact. energy: -1.214
local terms energy: -296.489332
where:
bonds (distance) C4'-P energy: -61.865
bonds (distance) P-C4' energy: -63.723
flat angles C4'-P-C4' energy: -60.836
flat angles P-C4'-P energy: -35.657
tors. eta vs tors. theta energy: -74.408
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -870.775001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.775001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.591520 (E_RNA)
where:
Base-Base interactions energy: -591.426
where: short stacking energy: -245.804
Base-Backbone interact. energy: -5.156
local terms energy: -275.009811
where:
bonds (distance) C4'-P energy: -52.151
bonds (distance) P-C4' energy: -67.145
flat angles C4'-P-C4' energy: -59.633
flat angles P-C4'-P energy: -35.013
tors. eta vs tors. theta energy: -61.068
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -865.538012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.538012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.111994 (E_RNA)
where:
Base-Base interactions energy: -596.154
where: short stacking energy: -258.048
Base-Backbone interact. energy: 0.579
local terms energy: -270.537234
where:
bonds (distance) C4'-P energy: -53.348
bonds (distance) P-C4' energy: -47.572
flat angles C4'-P-C4' energy: -65.662
flat angles P-C4'-P energy: -44.957
tors. eta vs tors. theta energy: -58.998
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -766.105828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.105828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.721889 (E_RNA)
where:
Base-Base interactions energy: -533.241
where: short stacking energy: -251.987
Base-Backbone interact. energy: -0.265
local terms energy: -233.216529
where:
bonds (distance) C4'-P energy: -38.185
bonds (distance) P-C4' energy: -59.035
flat angles C4'-P-C4' energy: -56.740
flat angles P-C4'-P energy: -28.952
tors. eta vs tors. theta energy: -50.304
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -698.059087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.059087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.778368 (E_RNA)
where:
Base-Base interactions energy: -467.072
where: short stacking energy: -190.672
Base-Backbone interact. energy: -1.675
local terms energy: -230.032131
where:
bonds (distance) C4'-P energy: -47.549
bonds (distance) P-C4' energy: -54.405
flat angles C4'-P-C4' energy: -56.223
flat angles P-C4'-P energy: -38.253
tors. eta vs tors. theta energy: -33.602
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -698.702040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.702040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.813121 (E_RNA)
where:
Base-Base interactions energy: -478.428
where: short stacking energy: -200.226
Base-Backbone interact. energy: -0.851
local terms energy: -219.534435
where:
bonds (distance) C4'-P energy: -53.284
bonds (distance) P-C4' energy: -55.153
flat angles C4'-P-C4' energy: -49.871
flat angles P-C4'-P energy: -25.063
tors. eta vs tors. theta energy: -36.162
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -666.417443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.417443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.897658 (E_RNA)
where:
Base-Base interactions energy: -435.890
where: short stacking energy: -190.096
Base-Backbone interact. energy: -1.493
local terms energy: -229.513904
where:
bonds (distance) C4'-P energy: -51.931
bonds (distance) P-C4' energy: -53.819
flat angles C4'-P-C4' energy: -57.695
flat angles P-C4'-P energy: -29.476
tors. eta vs tors. theta energy: -36.594
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1025.580862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.580862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.935148 (E_RNA)
where:
Base-Base interactions energy: -701.993
where: short stacking energy: -294.373
Base-Backbone interact. energy: -3.449
local terms energy: -320.492774
where:
bonds (distance) C4'-P energy: -56.498
bonds (distance) P-C4' energy: -69.534
flat angles C4'-P-C4' energy: -73.836
flat angles P-C4'-P energy: -42.066
tors. eta vs tors. theta energy: -78.558
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1031.803308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.803308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.979570 (E_RNA)
where:
Base-Base interactions energy: -709.707
where: short stacking energy: -299.955
Base-Backbone interact. energy: -2.070
local terms energy: -320.202585
where:
bonds (distance) C4'-P energy: -61.079
bonds (distance) P-C4' energy: -69.026
flat angles C4'-P-C4' energy: -67.993
flat angles P-C4'-P energy: -37.809
tors. eta vs tors. theta energy: -84.296
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1007.201204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.201204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.494102 (E_RNA)
where:
Base-Base interactions energy: -699.806
where: short stacking energy: -293.081
Base-Backbone interact. energy: -1.184
local terms energy: -307.504330
where:
bonds (distance) C4'-P energy: -61.708
bonds (distance) P-C4' energy: -57.025
flat angles C4'-P-C4' energy: -70.585
flat angles P-C4'-P energy: -41.834
tors. eta vs tors. theta energy: -76.352
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -915.437810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.437810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.905114 (E_RNA)
where:
Base-Base interactions energy: -611.661
where: short stacking energy: -278.783
Base-Backbone interact. energy: 0.706
local terms energy: -304.950596
where:
bonds (distance) C4'-P energy: -50.221
bonds (distance) P-C4' energy: -61.535
flat angles C4'-P-C4' energy: -64.119
flat angles P-C4'-P energy: -49.597
tors. eta vs tors. theta energy: -79.478
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -885.979639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.979639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.493170 (E_RNA)
where:
Base-Base interactions energy: -618.995
where: short stacking energy: -268.979
Base-Backbone interact. energy: -1.920
local terms energy: -265.578070
where:
bonds (distance) C4'-P energy: -52.811
bonds (distance) P-C4' energy: -55.768
flat angles C4'-P-C4' energy: -54.348
flat angles P-C4'-P energy: -34.158
tors. eta vs tors. theta energy: -68.494
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -856.298971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.298971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.825600 (E_RNA)
where:
Base-Base interactions energy: -580.879
where: short stacking energy: -249.569
Base-Backbone interact. energy: -2.024
local terms energy: -273.922228
where:
bonds (distance) C4'-P energy: -59.965
bonds (distance) P-C4' energy: -55.046
flat angles C4'-P-C4' energy: -70.172
flat angles P-C4'-P energy: -31.354
tors. eta vs tors. theta energy: -57.385
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -760.663562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.663562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.167553 (E_RNA)
where:
Base-Base interactions energy: -519.121
where: short stacking energy: -211.088
Base-Backbone interact. energy: 7.501
local terms energy: -249.547130
where:
bonds (distance) C4'-P energy: -56.648
bonds (distance) P-C4' energy: -54.655
flat angles C4'-P-C4' energy: -53.785
flat angles P-C4'-P energy: -39.799
tors. eta vs tors. theta energy: -44.659
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -741.301149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.301149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.600809 (E_RNA)
where:
Base-Base interactions energy: -492.630
where: short stacking energy: -235.882
Base-Backbone interact. energy: -0.082
local terms energy: -249.888933
where:
bonds (distance) C4'-P energy: -56.896
bonds (distance) P-C4' energy: -52.126
flat angles C4'-P-C4' energy: -72.272
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -43.525
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -707.560246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.560246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.014416 (E_RNA)
where:
Base-Base interactions energy: -482.343
where: short stacking energy: -183.359
Base-Backbone interact. energy: -1.160
local terms energy: -224.511926
where:
bonds (distance) C4'-P energy: -44.584
bonds (distance) P-C4' energy: -63.533
flat angles C4'-P-C4' energy: -53.677
flat angles P-C4'-P energy: -33.664
tors. eta vs tors. theta energy: -29.054
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -644.497119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.497119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.130341 (E_RNA)
where:
Base-Base interactions energy: -464.855
where: short stacking energy: -190.730
Base-Backbone interact. energy: -1.615
local terms energy: -178.660646
where:
bonds (distance) C4'-P energy: -45.843
bonds (distance) P-C4' energy: -35.294
flat angles C4'-P-C4' energy: -54.043
flat angles P-C4'-P energy: -24.922
tors. eta vs tors. theta energy: -18.558
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1039.903475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.903475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.449275 (E_RNA)
where:
Base-Base interactions energy: -716.669
where: short stacking energy: -329.772
Base-Backbone interact. energy: 1.725
local terms energy: -325.505913
where:
bonds (distance) C4'-P energy: -61.381
bonds (distance) P-C4' energy: -62.667
flat angles C4'-P-C4' energy: -70.136
flat angles P-C4'-P energy: -47.063
tors. eta vs tors. theta energy: -84.258
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1029.465316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.465316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.131109 (E_RNA)
where:
Base-Base interactions energy: -720.445
where: short stacking energy: -304.075
Base-Backbone interact. energy: 0.493
local terms energy: -310.178452
where:
bonds (distance) C4'-P energy: -55.339
bonds (distance) P-C4' energy: -60.423
flat angles C4'-P-C4' energy: -65.035
flat angles P-C4'-P energy: -47.455
tors. eta vs tors. theta energy: -81.926
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -993.567154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.567154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.262195 (E_RNA)
where:
Base-Base interactions energy: -669.041
where: short stacking energy: -298.424
Base-Backbone interact. energy: -0.767
local terms energy: -324.454342
where:
bonds (distance) C4'-P energy: -61.388
bonds (distance) P-C4' energy: -58.937
flat angles C4'-P-C4' energy: -75.128
flat angles P-C4'-P energy: -50.630
tors. eta vs tors. theta energy: -78.371
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -916.775858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.775858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.209969 (E_RNA)
where:
Base-Base interactions energy: -635.787
where: short stacking energy: -268.534
Base-Backbone interact. energy: -0.187
local terms energy: -281.236782
where:
bonds (distance) C4'-P energy: -58.890
bonds (distance) P-C4' energy: -49.709
flat angles C4'-P-C4' energy: -64.515
flat angles P-C4'-P energy: -42.933
tors. eta vs tors. theta energy: -65.190
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -881.488178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.488178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.856310 (E_RNA)
where:
Base-Base interactions energy: -613.073
where: short stacking energy: -278.293
Base-Backbone interact. energy: 0.778
local terms energy: -273.561742
where:
bonds (distance) C4'-P energy: -62.100
bonds (distance) P-C4' energy: -57.237
flat angles C4'-P-C4' energy: -59.137
flat angles P-C4'-P energy: -21.264
tors. eta vs tors. theta energy: -73.823
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: 49
Temperature: 1.150000
Total energy: -870.562190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.562190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.842836 (E_RNA)
where:
Base-Base interactions energy: -579.934
where: short stacking energy: -253.319
Base-Backbone interact. energy: -1.527
local terms energy: -290.381361
where:
bonds (distance) C4'-P energy: -66.988
bonds (distance) P-C4' energy: -65.073
flat angles C4'-P-C4' energy: -57.785
flat angles P-C4'-P energy: -39.909
tors. eta vs tors. theta energy: -60.627
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -740.953199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.953199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.545743 (E_RNA)
where:
Base-Base interactions energy: -497.387
where: short stacking energy: -223.900
Base-Backbone interact. energy: -2.002
local terms energy: -242.157149
where:
bonds (distance) C4'-P energy: -53.315
bonds (distance) P-C4' energy: -68.811
flat angles C4'-P-C4' energy: -58.021
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -36.997
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -702.345157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.345157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.168272 (E_RNA)
where:
Base-Base interactions energy: -508.157
where: short stacking energy: -190.898
Base-Backbone interact. energy: -0.701
local terms energy: -194.310014
where:
bonds (distance) C4'-P energy: -45.247
bonds (distance) P-C4' energy: -47.335
flat angles C4'-P-C4' energy: -53.480
flat angles P-C4'-P energy: -28.426
tors. eta vs tors. theta energy: -19.821
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -722.012407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.012407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.450286 (E_RNA)
where:
Base-Base interactions energy: -488.974
where: short stacking energy: -190.580
Base-Backbone interact. energy: -2.229
local terms energy: -231.247714
where:
bonds (distance) C4'-P energy: -51.924
bonds (distance) P-C4' energy: -57.283
flat angles C4'-P-C4' energy: -56.565
flat angles P-C4'-P energy: -33.011
tors. eta vs tors. theta energy: -32.465
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -640.208844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.208844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.124921 (E_RNA)
where:
Base-Base interactions energy: -429.290
where: short stacking energy: -182.286
Base-Backbone interact. energy: 1.446
local terms energy: -215.280783
where:
bonds (distance) C4'-P energy: -53.933
bonds (distance) P-C4' energy: -50.704
flat angles C4'-P-C4' energy: -48.894
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -36.411
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1042.045249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.045249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.422132 (E_RNA)
where:
Base-Base interactions energy: -698.617
where: short stacking energy: -300.911
Base-Backbone interact. energy: 0.275
local terms energy: -344.080885
where:
bonds (distance) C4'-P energy: -68.341
bonds (distance) P-C4' energy: -68.969
flat angles C4'-P-C4' energy: -74.559
flat angles P-C4'-P energy: -52.309
tors. eta vs tors. theta energy: -79.903
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1042.626136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.626136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.254914 (E_RNA)
where:
Base-Base interactions energy: -720.242
where: short stacking energy: -305.987
Base-Backbone interact. energy: -0.313
local terms energy: -322.700005
where:
bonds (distance) C4'-P energy: -73.645
bonds (distance) P-C4' energy: -52.389
flat angles C4'-P-C4' energy: -72.359
flat angles P-C4'-P energy: -47.017
tors. eta vs tors. theta energy: -77.290
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -973.958525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.958525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.471065 (E_RNA)
where:
Base-Base interactions energy: -673.040
where: short stacking energy: -285.635
Base-Backbone interact. energy: -0.431
local terms energy: -300.999723
where:
bonds (distance) C4'-P energy: -54.039
bonds (distance) P-C4' energy: -68.974
flat angles C4'-P-C4' energy: -64.229
flat angles P-C4'-P energy: -44.290
tors. eta vs tors. theta energy: -69.469
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -931.453992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.453992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.043055 (E_RNA)
where:
Base-Base interactions energy: -638.682
where: short stacking energy: -260.084
Base-Backbone interact. energy: -0.201
local terms energy: -293.159524
where:
bonds (distance) C4'-P energy: -66.556
bonds (distance) P-C4' energy: -50.007
flat angles C4'-P-C4' energy: -68.554
flat angles P-C4'-P energy: -42.324
tors. eta vs tors. theta energy: -65.718
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -872.629378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.629378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.351388 (E_RNA)
where:
Base-Base interactions energy: -571.344
where: short stacking energy: -260.175
Base-Backbone interact. energy: -1.429
local terms energy: -300.578320
where:
bonds (distance) C4'-P energy: -57.783
bonds (distance) P-C4' energy: -62.770
flat angles C4'-P-C4' energy: -67.230
flat angles P-C4'-P energy: -46.793
tors. eta vs tors. theta energy: -66.002
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -848.856176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.856176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.387188 (E_RNA)
where:
Base-Base interactions energy: -583.708
where: short stacking energy: -255.963
Base-Backbone interact. energy: -3.016
local terms energy: -262.663096
where:
bonds (distance) C4'-P energy: -50.768
bonds (distance) P-C4' energy: -48.150
flat angles C4'-P-C4' energy: -56.426
flat angles P-C4'-P energy: -41.211
tors. eta vs tors. theta energy: -66.107
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -840.351424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.351424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.487986 (E_RNA)
where:
Base-Base interactions energy: -580.212
where: short stacking energy: -257.560
Base-Backbone interact. energy: -1.031
local terms energy: -262.244826
where:
bonds (distance) C4'-P energy: -55.368
bonds (distance) P-C4' energy: -42.774
flat angles C4'-P-C4' energy: -61.417
flat angles P-C4'-P energy: -40.099
tors. eta vs tors. theta energy: -62.587
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -709.863587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.863587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.367253 (E_RNA)
where:
Base-Base interactions energy: -478.573
where: short stacking energy: -201.293
Base-Backbone interact. energy: 1.760
local terms energy: -237.553395
where:
bonds (distance) C4'-P energy: -52.515
bonds (distance) P-C4' energy: -50.718
flat angles C4'-P-C4' energy: -61.033
flat angles P-C4'-P energy: -38.324
tors. eta vs tors. theta energy: -34.963
Dist. restrs. and SS energy: 4.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -703.877319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.877319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.090343 (E_RNA)
where:
Base-Base interactions energy: -481.730
where: short stacking energy: -202.420
Base-Backbone interact. energy: 1.556
local terms energy: -223.915974
where:
bonds (distance) C4'-P energy: -49.909
bonds (distance) P-C4' energy: -51.066
flat angles C4'-P-C4' energy: -49.806
flat angles P-C4'-P energy: -31.767
tors. eta vs tors. theta energy: -41.369
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -646.992244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.491963 (E_RNA)
where:
Base-Base interactions energy: -440.453
where: short stacking energy: -175.837
Base-Backbone interact. energy: -1.937
local terms energy: -205.102423
where:
bonds (distance) C4'-P energy: -44.588
bonds (distance) P-C4' energy: -51.289
flat angles C4'-P-C4' energy: -53.260
flat angles P-C4'-P energy: -29.712
tors. eta vs tors. theta energy: -26.253
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1058.691394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.691394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.121269 (E_RNA)
where:
Base-Base interactions energy: -722.673
where: short stacking energy: -317.528
Base-Backbone interact. energy: -0.335
local terms energy: -336.113278
where:
bonds (distance) C4'-P energy: -63.886
bonds (distance) P-C4' energy: -73.695
flat angles C4'-P-C4' energy: -73.175
flat angles P-C4'-P energy: -37.630
tors. eta vs tors. theta energy: -87.726
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1036.151413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.151413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.715492 (E_RNA)
where:
Base-Base interactions energy: -725.217
where: short stacking energy: -309.400
Base-Backbone interact. energy: 3.865
local terms energy: -316.363290
where:
bonds (distance) C4'-P energy: -64.268
bonds (distance) P-C4' energy: -46.644
flat angles C4'-P-C4' energy: -71.507
flat angles P-C4'-P energy: -55.122
tors. eta vs tors. theta energy: -78.822
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: 3, replica: 7
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -961.681833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.681833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.082761 (E_RNA)
where:
Base-Base interactions energy: -650.496
where: short stacking energy: -270.919
Base-Backbone interact. energy: -0.974
local terms energy: -313.613284
where:
bonds (distance) C4'-P energy: -65.037
bonds (distance) P-C4' energy: -61.185
flat angles C4'-P-C4' energy: -73.040
flat angles P-C4'-P energy: -45.236
tors. eta vs tors. theta energy: -69.115
Dist. restrs. and SS energy: 3.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -953.061462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.061462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.557883 (E_RNA)
where:
Base-Base interactions energy: -663.256
where: short stacking energy: -272.830
Base-Backbone interact. energy: -2.357
local terms energy: -287.944811
where:
bonds (distance) C4'-P energy: -47.573
bonds (distance) P-C4' energy: -53.668
flat angles C4'-P-C4' energy: -68.005
flat angles P-C4'-P energy: -44.282
tors. eta vs tors. theta energy: -74.416
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: 5, replica: 9
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -845.356387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.356387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.824646 (E_RNA)
where:
Base-Base interactions energy: -555.698
where: short stacking energy: -254.866
Base-Backbone interact. energy: -0.681
local terms energy: -289.446070
where:
bonds (distance) C4'-P energy: -63.300
bonds (distance) P-C4' energy: -66.151
flat angles C4'-P-C4' energy: -58.383
flat angles P-C4'-P energy: -43.639
tors. eta vs tors. theta energy: -57.973
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -839.641911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.641911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.424025 (E_RNA)
where:
Base-Base interactions energy: -571.886
where: short stacking energy: -239.637
Base-Backbone interact. energy: -1.298
local terms energy: -268.239838
where:
bonds (distance) C4'-P energy: -68.335
bonds (distance) P-C4' energy: -48.945
flat angles C4'-P-C4' energy: -48.247
flat angles P-C4'-P energy: -38.788
tors. eta vs tors. theta energy: -63.925
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -799.282342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.282342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.834858 (E_RNA)
where:
Base-Base interactions energy: -558.107
where: short stacking energy: -226.128
Base-Backbone interact. energy: -1.172
local terms energy: -240.556256
where:
bonds (distance) C4'-P energy: -38.591
bonds (distance) P-C4' energy: -56.154
flat angles C4'-P-C4' energy: -55.852
flat angles P-C4'-P energy: -40.945
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -737.663664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.663664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.654678 (E_RNA)
where:
Base-Base interactions energy: -483.869
where: short stacking energy: -206.383
Base-Backbone interact. energy: 1.480
local terms energy: -256.265961
where:
bonds (distance) C4'-P energy: -55.306
bonds (distance) P-C4' energy: -51.812
flat angles C4'-P-C4' energy: -71.404
flat angles P-C4'-P energy: -33.787
tors. eta vs tors. theta energy: -43.956
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -728.417489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.417489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.818737 (E_RNA)
where:
Base-Base interactions energy: -526.922
where: short stacking energy: -219.067
Base-Backbone interact. energy: 0.700
local terms energy: -202.596012
where:
bonds (distance) C4'-P energy: -41.504
bonds (distance) P-C4' energy: -42.176
flat angles C4'-P-C4' energy: -41.582
flat angles P-C4'-P energy: -32.873
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -657.248393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.248393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.676049 (E_RNA)
where:
Base-Base interactions energy: -446.929
where: short stacking energy: -180.161
Base-Backbone interact. energy: -1.814
local terms energy: -208.932531
where:
bonds (distance) C4'-P energy: -35.889
bonds (distance) P-C4' energy: -54.834
flat angles C4'-P-C4' energy: -46.566
flat angles P-C4'-P energy: -39.233
tors. eta vs tors. theta energy: -32.412
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1071.100948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.100948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.969346 (E_RNA)
where:
Base-Base interactions energy: -742.714
where: short stacking energy: -326.475
Base-Backbone interact. energy: -1.080
local terms energy: -329.175015
where:
bonds (distance) C4'-P energy: -66.369
bonds (distance) P-C4' energy: -72.330
flat angles C4'-P-C4' energy: -65.873
flat angles P-C4'-P energy: -43.628
tors. eta vs tors. theta energy: -80.976
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1042.775227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.775227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.116586 (E_RNA)
where:
Base-Base interactions energy: -711.532
where: short stacking energy: -308.453
Base-Backbone interact. energy: -1.565
local terms energy: -330.019667
where:
bonds (distance) C4'-P energy: -57.232
bonds (distance) P-C4' energy: -65.812
flat angles C4'-P-C4' energy: -73.742
flat angles P-C4'-P energy: -44.192
tors. eta vs tors. theta energy: -89.041
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -961.945527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.945527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.441292 (E_RNA)
where:
Base-Base interactions energy: -649.188
where: short stacking energy: -280.942
Base-Backbone interact. energy: 0.036
local terms energy: -313.288888
where:
bonds (distance) C4'-P energy: -67.834
bonds (distance) P-C4' energy: -66.791
flat angles C4'-P-C4' energy: -63.784
flat angles P-C4'-P energy: -49.179
tors. eta vs tors. theta energy: -65.701
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -964.069244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.069244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.412679 (E_RNA)
where:
Base-Base interactions energy: -684.006
where: short stacking energy: -280.056
Base-Backbone interact. energy: -1.645
local terms energy: -280.761809
where:
bonds (distance) C4'-P energy: -50.475
bonds (distance) P-C4' energy: -50.415
flat angles C4'-P-C4' energy: -62.997
flat angles P-C4'-P energy: -42.874
tors. eta vs tors. theta energy: -74.002
Dist. restrs. and SS energy: 2.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -878.923995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.923995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.650372 (E_RNA)
where:
Base-Base interactions energy: -605.149
where: short stacking energy: -250.538
Base-Backbone interact. energy: -2.280
local terms energy: -272.221944
where:
bonds (distance) C4'-P energy: -51.951
bonds (distance) P-C4' energy: -55.078
flat angles C4'-P-C4' energy: -67.454
flat angles P-C4'-P energy: -35.690
tors. eta vs tors. theta energy: -62.050
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -830.930655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.930655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.317948 (E_RNA)
where:
Base-Base interactions energy: -557.800
where: short stacking energy: -225.346
Base-Backbone interact. energy: -0.695
local terms energy: -272.823152
where:
bonds (distance) C4'-P energy: -58.055
bonds (distance) P-C4' energy: -58.901
flat angles C4'-P-C4' energy: -61.429
flat angles P-C4'-P energy: -41.836
tors. eta vs tors. theta energy: -52.602
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -784.159198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.159198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.592663 (E_RNA)
where:
Base-Base interactions energy: -529.989
where: short stacking energy: -232.194
Base-Backbone interact. energy: -2.359
local terms energy: -252.244348
where:
bonds (distance) C4'-P energy: -53.944
bonds (distance) P-C4' energy: -57.012
flat angles C4'-P-C4' energy: -61.521
flat angles P-C4'-P energy: -27.030
tors. eta vs tors. theta energy: -52.737
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -715.252817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.252817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.335285 (E_RNA)
where:
Base-Base interactions energy: -482.061
where: short stacking energy: -222.480
Base-Backbone interact. energy: 3.474
local terms energy: -237.748902
where:
bonds (distance) C4'-P energy: -44.958
bonds (distance) P-C4' energy: -51.582
flat angles C4'-P-C4' energy: -60.122
flat angles P-C4'-P energy: -38.134
tors. eta vs tors. theta energy: -42.954
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -699.162840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.162840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.314018 (E_RNA)
where:
Base-Base interactions energy: -471.891
where: short stacking energy: -186.873
Base-Backbone interact. energy: -0.397
local terms energy: -229.026661
where:
bonds (distance) C4'-P energy: -57.370
bonds (distance) P-C4' energy: -56.955
flat angles C4'-P-C4' energy: -60.293
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -30.517
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -707.811244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.811244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.258890 (E_RNA)
where:
Base-Base interactions energy: -498.500
where: short stacking energy: -206.128
Base-Backbone interact. energy: 0.701
local terms energy: -210.459449
where:
bonds (distance) C4'-P energy: -48.236
bonds (distance) P-C4' energy: -52.821
flat angles C4'-P-C4' energy: -52.609
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -35.381
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1066.830731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.830731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.829691 (E_RNA)
where:
Base-Base interactions energy: -737.229
where: short stacking energy: -319.068
Base-Backbone interact. energy: -1.394
local terms energy: -329.206369
where:
bonds (distance) C4'-P energy: -55.692
bonds (distance) P-C4' energy: -69.258
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -48.563
tors. eta vs tors. theta energy: -75.662
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: 2, replica: 5
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1004.501705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.501705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.825827 (E_RNA)
where:
Base-Base interactions energy: -683.557
where: short stacking energy: -315.684
Base-Backbone interact. energy: -3.503
local terms energy: -317.765997
where:
bonds (distance) C4'-P energy: -54.054
bonds (distance) P-C4' energy: -65.435
flat angles C4'-P-C4' energy: -73.817
flat angles P-C4'-P energy: -39.333
tors. eta vs tors. theta energy: -85.126
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -972.438737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.438737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.550688 (E_RNA)
where:
Base-Base interactions energy: -647.149
where: short stacking energy: -291.659
Base-Backbone interact. energy: -1.799
local terms energy: -323.602470
where:
bonds (distance) C4'-P energy: -66.197
bonds (distance) P-C4' energy: -69.656
flat angles C4'-P-C4' energy: -78.082
flat angles P-C4'-P energy: -38.826
tors. eta vs tors. theta energy: -70.841
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -931.733469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.733469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.264174 (E_RNA)
where:
Base-Base interactions energy: -635.732
where: short stacking energy: -277.628
Base-Backbone interact. energy: -1.112
local terms energy: -295.420412
where:
bonds (distance) C4'-P energy: -51.436
bonds (distance) P-C4' energy: -57.081
flat angles C4'-P-C4' energy: -73.523
flat angles P-C4'-P energy: -43.874
tors. eta vs tors. theta energy: -69.507
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -866.410936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.410936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.793700 (E_RNA)
where:
Base-Base interactions energy: -585.628
where: short stacking energy: -245.436
Base-Backbone interact. energy: -0.311
local terms energy: -280.854794
where:
bonds (distance) C4'-P energy: -52.671
bonds (distance) P-C4' energy: -55.784
flat angles C4'-P-C4' energy: -69.375
flat angles P-C4'-P energy: -43.789
tors. eta vs tors. theta energy: -59.236
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -830.579935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.579935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.973265 (E_RNA)
where:
Base-Base interactions energy: -574.349
where: short stacking energy: -235.660
Base-Backbone interact. energy: 0.285
local terms energy: -256.909044
where:
bonds (distance) C4'-P energy: -55.290
bonds (distance) P-C4' energy: -59.826
flat angles C4'-P-C4' energy: -65.861
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -52.505
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -752.198677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.198677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.760446 (E_RNA)
where:
Base-Base interactions energy: -509.222
where: short stacking energy: -207.545
Base-Backbone interact. energy: -1.353
local terms energy: -242.185733
where:
bonds (distance) C4'-P energy: -50.481
bonds (distance) P-C4' energy: -62.315
flat angles C4'-P-C4' energy: -55.570
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -51.383
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -744.808180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.808180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.275841 (E_RNA)
where:
Base-Base interactions energy: -508.263
where: short stacking energy: -240.075
Base-Backbone interact. energy: -2.278
local terms energy: -234.735269
where:
bonds (distance) C4'-P energy: -51.256
bonds (distance) P-C4' energy: -52.271
flat angles C4'-P-C4' energy: -60.004
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -673.453142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.453142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.406949 (E_RNA)
where:
Base-Base interactions energy: -463.114
where: short stacking energy: -185.850
Base-Backbone interact. energy: -0.690
local terms energy: -210.602992
where:
bonds (distance) C4'-P energy: -53.865
bonds (distance) P-C4' energy: -46.141
flat angles C4'-P-C4' energy: -61.302
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -25.038
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -677.016985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.016985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.771749 (E_RNA)
where:
Base-Base interactions energy: -459.913
where: short stacking energy: -191.299
Base-Backbone interact. energy: 7.955
local terms energy: -225.813156
where:
bonds (distance) C4'-P energy: -51.954
bonds (distance) P-C4' energy: -56.863
flat angles C4'-P-C4' energy: -56.499
flat angles P-C4'-P energy: -34.195
tors. eta vs tors. theta energy: -26.302
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1080.788591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.788591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.062900 (E_RNA)
where:
Base-Base interactions energy: -748.205
where: short stacking energy: -315.222
Base-Backbone interact. energy: -2.061
local terms energy: -332.797508
where:
bonds (distance) C4'-P energy: -65.884
bonds (distance) P-C4' energy: -68.109
flat angles C4'-P-C4' energy: -77.312
flat angles P-C4'-P energy: -43.126
tors. eta vs tors. theta energy: -78.366
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -998.012117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.012117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.277506 (E_RNA)
where:
Base-Base interactions energy: -689.047
where: short stacking energy: -323.829
Base-Backbone interact. energy: 3.007
local terms energy: -312.237667
where:
bonds (distance) C4'-P energy: -59.998
bonds (distance) P-C4' energy: -54.997
flat angles C4'-P-C4' energy: -72.914
flat angles P-C4'-P energy: -42.504
tors. eta vs tors. theta energy: -81.825
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -972.804258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.804258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.036516 (E_RNA)
where:
Base-Base interactions energy: -651.336
where: short stacking energy: -296.509
Base-Backbone interact. energy: -0.815
local terms energy: -323.885992
where:
bonds (distance) C4'-P energy: -54.243
bonds (distance) P-C4' energy: -74.907
flat angles C4'-P-C4' energy: -65.828
flat angles P-C4'-P energy: -49.013
tors. eta vs tors. theta energy: -79.895
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -957.593720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.593720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.047204 (E_RNA)
where:
Base-Base interactions energy: -666.810
where: short stacking energy: -289.292
Base-Backbone interact. energy: -1.765
local terms energy: -291.472775
where:
bonds (distance) C4'-P energy: -50.879
bonds (distance) P-C4' energy: -59.941
flat angles C4'-P-C4' energy: -68.163
flat angles P-C4'-P energy: -43.697
tors. eta vs tors. theta energy: -68.793
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -891.724231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.724231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.625617 (E_RNA)
where:
Base-Base interactions energy: -599.012
where: short stacking energy: -244.845
Base-Backbone interact. energy: -1.658
local terms energy: -291.955941
where:
bonds (distance) C4'-P energy: -57.094
bonds (distance) P-C4' energy: -63.821
flat angles C4'-P-C4' energy: -71.621
flat angles P-C4'-P energy: -36.654
tors. eta vs tors. theta energy: -62.766
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -841.598126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.598126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.885520 (E_RNA)
where:
Base-Base interactions energy: -560.202
where: short stacking energy: -269.067
Base-Backbone interact. energy: 0.075
local terms energy: -281.758799
where:
bonds (distance) C4'-P energy: -59.226
bonds (distance) P-C4' energy: -65.170
flat angles C4'-P-C4' energy: -60.574
flat angles P-C4'-P energy: -34.501
tors. eta vs tors. theta energy: -62.287
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -763.658799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.658799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.639898 (E_RNA)
where:
Base-Base interactions energy: -503.500
where: short stacking energy: -234.088
Base-Backbone interact. energy: -2.744
local terms energy: -258.396009
where:
bonds (distance) C4'-P energy: -44.452
bonds (distance) P-C4' energy: -62.033
flat angles C4'-P-C4' energy: -65.927
flat angles P-C4'-P energy: -34.460
tors. eta vs tors. theta energy: -51.523
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: 8, replica: 1
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -785.752727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.752727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.292823 (E_RNA)
where:
Base-Base interactions energy: -542.993
where: short stacking energy: -224.399
Base-Backbone interact. energy: -2.279
local terms energy: -244.021019
where:
bonds (distance) C4'-P energy: -48.410
bonds (distance) P-C4' energy: -45.871
flat angles C4'-P-C4' energy: -73.149
flat angles P-C4'-P energy: -31.085
tors. eta vs tors. theta energy: -45.506
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: 9, replica: 10
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -682.188711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.188711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.973315 (E_RNA)
where:
Base-Base interactions energy: -464.454
where: short stacking energy: -211.251
Base-Backbone interact. energy: 0.089
local terms energy: -218.607656
where:
bonds (distance) C4'-P energy: -47.588
bonds (distance) P-C4' energy: -50.414
flat angles C4'-P-C4' energy: -49.442
flat angles P-C4'-P energy: -33.990
tors. eta vs tors. theta energy: -37.175
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -667.975544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.975544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.466089 (E_RNA)
where:
Base-Base interactions energy: -449.657
where: short stacking energy: -181.667
Base-Backbone interact. energy: 0.254
local terms energy: -219.063404
where:
bonds (distance) C4'-P energy: -54.088
bonds (distance) P-C4' energy: -47.464
flat angles C4'-P-C4' energy: -54.873
flat angles P-C4'-P energy: -28.591
tors. eta vs tors. theta energy: -34.048
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1061.662962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.662962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.420856 (E_RNA)
where:
Base-Base interactions energy: -729.114
where: short stacking energy: -311.435
Base-Backbone interact. energy: 0.656
local terms energy: -335.962294
where:
bonds (distance) C4'-P energy: -64.519
bonds (distance) P-C4' energy: -72.978
flat angles C4'-P-C4' energy: -77.005
flat angles P-C4'-P energy: -48.304
tors. eta vs tors. theta energy: -73.157
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1008.004356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.004356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.333522 (E_RNA)
where:
Base-Base interactions energy: -698.273
where: short stacking energy: -316.919
Base-Backbone interact. energy: -1.542
local terms energy: -308.517691
where:
bonds (distance) C4'-P energy: -57.956
bonds (distance) P-C4' energy: -49.409
flat angles C4'-P-C4' energy: -69.105
flat angles P-C4'-P energy: -43.495
tors. eta vs tors. theta energy: -88.553
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -969.502838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.502838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.624738 (E_RNA)
where:
Base-Base interactions energy: -644.170
where: short stacking energy: -290.693
Base-Backbone interact. energy: -0.995
local terms energy: -327.459179
where:
bonds (distance) C4'-P energy: -65.547
bonds (distance) P-C4' energy: -64.340
flat angles C4'-P-C4' energy: -76.432
flat angles P-C4'-P energy: -41.076
tors. eta vs tors. theta energy: -80.065
Dist. restrs. and SS energy: 3.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -908.396555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.396555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.490116 (E_RNA)
where:
Base-Base interactions energy: -627.973
where: short stacking energy: -273.531
Base-Backbone interact. energy: 0.488
local terms energy: -281.004982
where:
bonds (distance) C4'-P energy: -53.868
bonds (distance) P-C4' energy: -56.493
flat angles C4'-P-C4' energy: -63.630
flat angles P-C4'-P energy: -43.408
tors. eta vs tors. theta energy: -63.606
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -908.691547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.691547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.254050 (E_RNA)
where:
Base-Base interactions energy: -618.534
where: short stacking energy: -255.063
Base-Backbone interact. energy: -2.115
local terms energy: -288.604796
where:
bonds (distance) C4'-P energy: -58.320
bonds (distance) P-C4' energy: -63.525
flat angles C4'-P-C4' energy: -67.041
flat angles P-C4'-P energy: -31.540
tors. eta vs tors. theta energy: -68.179
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -832.415862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.415862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.053806 (E_RNA)
where:
Base-Base interactions energy: -563.488
where: short stacking energy: -245.995
Base-Backbone interact. energy: 2.812
local terms energy: -272.377508
where:
bonds (distance) C4'-P energy: -53.356
bonds (distance) P-C4' energy: -58.174
flat angles C4'-P-C4' energy: -66.784
flat angles P-C4'-P energy: -35.430
tors. eta vs tors. theta energy: -58.634
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -737.059314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.059314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.590657 (E_RNA)
where:
Base-Base interactions energy: -507.790
where: short stacking energy: -217.236
Base-Backbone interact. energy: 1.374
local terms energy: -231.174750
where:
bonds (distance) C4'-P energy: -50.704
bonds (distance) P-C4' energy: -55.595
flat angles C4'-P-C4' energy: -55.249
flat angles P-C4'-P energy: -28.157
tors. eta vs tors. theta energy: -41.469
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -759.261656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.261656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.561209 (E_RNA)
where:
Base-Base interactions energy: -536.684
where: short stacking energy: -218.849
Base-Backbone interact. energy: -0.808
local terms energy: -222.068507
where:
bonds (distance) C4'-P energy: -51.407
bonds (distance) P-C4' energy: -45.280
flat angles C4'-P-C4' energy: -44.860
flat angles P-C4'-P energy: -34.750
tors. eta vs tors. theta energy: -45.773
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -670.091298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.091298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.930630 (E_RNA)
where:
Base-Base interactions energy: -459.260
where: short stacking energy: -186.071
Base-Backbone interact. energy: -3.607
local terms energy: -208.063786
where:
bonds (distance) C4'-P energy: -47.907
bonds (distance) P-C4' energy: -48.469
flat angles C4'-P-C4' energy: -52.210
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -36.782
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -675.274306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.274306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.585465 (E_RNA)
where:
Base-Base interactions energy: -466.414
where: short stacking energy: -209.167
Base-Backbone interact. energy: 3.429
local terms energy: -212.600648
where:
bonds (distance) C4'-P energy: -46.892
bonds (distance) P-C4' energy: -48.539
flat angles C4'-P-C4' energy: -49.105
flat angles P-C4'-P energy: -38.661
tors. eta vs tors. theta energy: -29.403
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1079.293448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.293448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.253837 (E_RNA)
where:
Base-Base interactions energy: -760.173
where: short stacking energy: -315.070
Base-Backbone interact. energy: -4.221
local terms energy: -316.860110
where:
bonds (distance) C4'-P energy: -62.203
bonds (distance) P-C4' energy: -61.947
flat angles C4'-P-C4' energy: -65.468
flat angles P-C4'-P energy: -48.007
tors. eta vs tors. theta energy: -79.234
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1012.373271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.373271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.169894 (E_RNA)
where:
Base-Base interactions energy: -691.917
where: short stacking energy: -295.610
Base-Backbone interact. energy: -3.461
local terms energy: -317.792042
where:
bonds (distance) C4'-P energy: -63.037
bonds (distance) P-C4' energy: -67.572
flat angles C4'-P-C4' energy: -62.760
flat angles P-C4'-P energy: -45.869
tors. eta vs tors. theta energy: -78.554
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -928.339066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.339066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.049703 (E_RNA)
where:
Base-Base interactions energy: -637.344
where: short stacking energy: -260.379
Base-Backbone interact. energy: -0.741
local terms energy: -290.965257
where:
bonds (distance) C4'-P energy: -67.856
bonds (distance) P-C4' energy: -61.513
flat angles C4'-P-C4' energy: -56.212
flat angles P-C4'-P energy: -40.587
tors. eta vs tors. theta energy: -64.798
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -942.117332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.117332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.163868 (E_RNA)
where:
Base-Base interactions energy: -658.285
where: short stacking energy: -288.750
Base-Backbone interact. energy: -0.783
local terms energy: -286.095650
where:
bonds (distance) C4'-P energy: -57.891
bonds (distance) P-C4' energy: -50.702
flat angles C4'-P-C4' energy: -62.632
flat angles P-C4'-P energy: -45.012
tors. eta vs tors. theta energy: -69.858
Dist. restrs. and SS energy: 3.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -862.660767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.660767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.930398 (E_RNA)
where:
Base-Base interactions energy: -578.592
where: short stacking energy: -238.083
Base-Backbone interact. energy: -2.218
local terms energy: -282.120543
where:
bonds (distance) C4'-P energy: -65.959
bonds (distance) P-C4' energy: -62.740
flat angles C4'-P-C4' energy: -58.451
flat angles P-C4'-P energy: -33.058
tors. eta vs tors. theta energy: -61.913
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -900.035162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.035162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.402961 (E_RNA)
where:
Base-Base interactions energy: -608.333
where: short stacking energy: -273.547
Base-Backbone interact. energy: 0.602
local terms energy: -292.671767
where:
bonds (distance) C4'-P energy: -59.439
bonds (distance) P-C4' energy: -63.158
flat angles C4'-P-C4' energy: -63.812
flat angles P-C4'-P energy: -35.285
tors. eta vs tors. theta energy: -70.977
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -770.463507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.463507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.944519 (E_RNA)
where:
Base-Base interactions energy: -529.312
where: short stacking energy: -228.603
Base-Backbone interact. energy: 0.913
local terms energy: -242.545704
where:
bonds (distance) C4'-P energy: -51.371
bonds (distance) P-C4' energy: -59.426
flat angles C4'-P-C4' energy: -47.881
flat angles P-C4'-P energy: -37.218
tors. eta vs tors. theta energy: -46.649
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: 8, replica: 8
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -756.701619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.701619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.134157 (E_RNA)
where:
Base-Base interactions energy: -528.186
where: short stacking energy: -217.430
Base-Backbone interact. energy: -2.336
local terms energy: -226.611496
where:
bonds (distance) C4'-P energy: -34.923
bonds (distance) P-C4' energy: -58.628
flat angles C4'-P-C4' energy: -64.845
flat angles P-C4'-P energy: -29.060
tors. eta vs tors. theta energy: -39.154
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -713.905461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.905461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.263710 (E_RNA)
where:
Base-Base interactions energy: -490.165
where: short stacking energy: -217.063
Base-Backbone interact. energy: -1.623
local terms energy: -223.475814
where:
bonds (distance) C4'-P energy: -54.565
bonds (distance) P-C4' energy: -46.875
flat angles C4'-P-C4' energy: -51.838
flat angles P-C4'-P energy: -28.247
tors. eta vs tors. theta energy: -41.950
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -642.342319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.342319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.837596 (E_RNA)
where:
Base-Base interactions energy: -438.774
where: short stacking energy: -188.586
Base-Backbone interact. energy: 1.811
local terms energy: -207.875086
where:
bonds (distance) C4'-P energy: -51.969
bonds (distance) P-C4' energy: -48.676
flat angles C4'-P-C4' energy: -43.909
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -41.265
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1068.418614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.418614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.046780 (E_RNA)
where:
Base-Base interactions energy: -748.408
where: short stacking energy: -302.280
Base-Backbone interact. energy: 0.264
local terms energy: -321.902477
where:
bonds (distance) C4'-P energy: -66.449
bonds (distance) P-C4' energy: -65.535
flat angles C4'-P-C4' energy: -74.292
flat angles P-C4'-P energy: -37.662
tors. eta vs tors. theta energy: -77.965
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -998.721030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.721030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.529643 (E_RNA)
where:
Base-Base interactions energy: -676.403
where: short stacking energy: -301.022
Base-Backbone interact. energy: -1.383
local terms energy: -321.743623
where:
bonds (distance) C4'-P energy: -58.003
bonds (distance) P-C4' energy: -70.766
flat angles C4'-P-C4' energy: -71.603
flat angles P-C4'-P energy: -42.603
tors. eta vs tors. theta energy: -78.770
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -975.451852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.451852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.931011 (E_RNA)
where:
Base-Base interactions energy: -666.930
where: short stacking energy: -285.327
Base-Backbone interact. energy: -2.813
local terms energy: -306.188396
where:
bonds (distance) C4'-P energy: -54.897
bonds (distance) P-C4' energy: -58.149
flat angles C4'-P-C4' energy: -71.070
flat angles P-C4'-P energy: -44.610
tors. eta vs tors. theta energy: -77.464
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -939.198801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.198801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.293584 (E_RNA)
where:
Base-Base interactions energy: -650.090
where: short stacking energy: -272.114
Base-Backbone interact. energy: -1.343
local terms energy: -289.860232
where:
bonds (distance) C4'-P energy: -58.526
bonds (distance) P-C4' energy: -64.438
flat angles C4'-P-C4' energy: -54.080
flat angles P-C4'-P energy: -43.941
tors. eta vs tors. theta energy: -68.875
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: 5, replica: 9
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -853.240389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.240389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.358089 (E_RNA)
where:
Base-Base interactions energy: -588.221
where: short stacking energy: -249.505
Base-Backbone interact. energy: 2.571
local terms energy: -267.708196
where:
bonds (distance) C4'-P energy: -50.884
bonds (distance) P-C4' energy: -56.269
flat angles C4'-P-C4' energy: -65.804
flat angles P-C4'-P energy: -31.743
tors. eta vs tors. theta energy: -63.009
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -838.072422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.072422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.601166 (E_RNA)
where:
Base-Base interactions energy: -553.984
where: short stacking energy: -239.790
Base-Backbone interact. energy: -0.961
local terms energy: -283.655791
where:
bonds (distance) C4'-P energy: -56.348
bonds (distance) P-C4' energy: -58.118
flat angles C4'-P-C4' energy: -64.588
flat angles P-C4'-P energy: -45.120
tors. eta vs tors. theta energy: -59.481
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -730.270104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.270104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.062337 (E_RNA)
where:
Base-Base interactions energy: -480.834
where: short stacking energy: -213.177
Base-Backbone interact. energy: -0.874
local terms energy: -249.354388
where:
bonds (distance) C4'-P energy: -56.424
bonds (distance) P-C4' energy: -56.805
flat angles C4'-P-C4' energy: -61.494
flat angles P-C4'-P energy: -28.885
tors. eta vs tors. theta energy: -45.747
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -767.845293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.845293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.171952 (E_RNA)
where:
Base-Base interactions energy: -513.331
where: short stacking energy: -211.665
Base-Backbone interact. energy: -1.061
local terms energy: -253.780074
where:
bonds (distance) C4'-P energy: -49.216
bonds (distance) P-C4' energy: -59.494
flat angles C4'-P-C4' energy: -58.668
flat angles P-C4'-P energy: -42.717
tors. eta vs tors. theta energy: -43.685
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -745.161995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.406444 (E_RNA)
where:
Base-Base interactions energy: -504.882
where: short stacking energy: -217.784
Base-Backbone interact. energy: -0.037
local terms energy: -241.487260
where:
bonds (distance) C4'-P energy: -54.813
bonds (distance) P-C4' energy: -48.545
flat angles C4'-P-C4' energy: -59.377
flat angles P-C4'-P energy: -37.679
tors. eta vs tors. theta energy: -41.073
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -651.627191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.627191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.328831 (E_RNA)
where:
Base-Base interactions energy: -430.406
where: short stacking energy: -190.017
Base-Backbone interact. energy: -1.049
local terms energy: -221.874137
where:
bonds (distance) C4'-P energy: -48.943
bonds (distance) P-C4' energy: -63.949
flat angles C4'-P-C4' energy: -50.763
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -34.396
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1002.622157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.622157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.993771 (E_RNA)
where:
Base-Base interactions energy: -662.403
where: short stacking energy: -326.906
Base-Backbone interact. energy: -2.082
local terms energy: -338.509177
where:
bonds (distance) C4'-P energy: -62.393
bonds (distance) P-C4' energy: -65.331
flat angles C4'-P-C4' energy: -70.767
flat angles P-C4'-P energy: -54.120
tors. eta vs tors. theta energy: -85.898
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1023.688591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.688591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.509104 (E_RNA)
where:
Base-Base interactions energy: -720.620
where: short stacking energy: -299.587
Base-Backbone interact. energy: -0.817
local terms energy: -304.071560
where:
bonds (distance) C4'-P energy: -60.817
bonds (distance) P-C4' energy: -62.035
flat angles C4'-P-C4' energy: -70.075
flat angles P-C4'-P energy: -43.651
tors. eta vs tors. theta energy: -67.494
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -981.311769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.311769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.484243 (E_RNA)
where:
Base-Base interactions energy: -661.790
where: short stacking energy: -292.425
Base-Backbone interact. energy: -0.876
local terms energy: -318.818655
where:
bonds (distance) C4'-P energy: -54.125
bonds (distance) P-C4' energy: -68.410
flat angles C4'-P-C4' energy: -64.086
flat angles P-C4'-P energy: -52.282
tors. eta vs tors. theta energy: -79.915
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -925.491502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.491502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.770413 (E_RNA)
where:
Base-Base interactions energy: -646.491
where: short stacking energy: -283.207
Base-Backbone interact. energy: -1.842
local terms energy: -277.438050
where:
bonds (distance) C4'-P energy: -55.203
bonds (distance) P-C4' energy: -53.643
flat angles C4'-P-C4' energy: -61.702
flat angles P-C4'-P energy: -40.733
tors. eta vs tors. theta energy: -66.157
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -873.762094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.762094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.190781 (E_RNA)
where:
Base-Base interactions energy: -615.045
where: short stacking energy: -268.835
Base-Backbone interact. energy: 0.492
local terms energy: -259.637619
where:
bonds (distance) C4'-P energy: -47.547
bonds (distance) P-C4' energy: -58.328
flat angles C4'-P-C4' energy: -58.951
flat angles P-C4'-P energy: -39.628
tors. eta vs tors. theta energy: -55.185
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -859.791288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.791288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.034089 (E_RNA)
where:
Base-Base interactions energy: -591.929
where: short stacking energy: -285.922
Base-Backbone interact. energy: 3.461
local terms energy: -274.565210
where:
bonds (distance) C4'-P energy: -59.120
bonds (distance) P-C4' energy: -54.951
flat angles C4'-P-C4' energy: -55.292
flat angles P-C4'-P energy: -38.704
tors. eta vs tors. theta energy: -66.497
Dist. restrs. and SS energy: 3.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -831.619952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.619952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.414716 (E_RNA)
where:
Base-Base interactions energy: -584.137
where: short stacking energy: -254.251
Base-Backbone interact. energy: -0.797
local terms energy: -247.481600
where:
bonds (distance) C4'-P energy: -49.747
bonds (distance) P-C4' energy: -51.698
flat angles C4'-P-C4' energy: -53.723
flat angles P-C4'-P energy: -37.284
tors. eta vs tors. theta energy: -55.030
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -729.707239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.707239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.585401 (E_RNA)
where:
Base-Base interactions energy: -518.723
where: short stacking energy: -210.862
Base-Backbone interact. energy: -1.474
local terms energy: -210.387794
where:
bonds (distance) C4'-P energy: -47.160
bonds (distance) P-C4' energy: -56.890
flat angles C4'-P-C4' energy: -42.919
flat angles P-C4'-P energy: -30.970
tors. eta vs tors. theta energy: -32.449
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -712.883759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.883759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.494381 (E_RNA)
where:
Base-Base interactions energy: -485.899
where: short stacking energy: -221.442
Base-Backbone interact. energy: -0.096
local terms energy: -227.500153
where:
bonds (distance) C4'-P energy: -59.991
bonds (distance) P-C4' energy: -50.488
flat angles C4'-P-C4' energy: -45.947
flat angles P-C4'-P energy: -31.366
tors. eta vs tors. theta energy: -39.709
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -658.007172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.007172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.765807 (E_RNA)
where:
Base-Base interactions energy: -442.140
where: short stacking energy: -186.371
Base-Backbone interact. energy: 1.933
local terms energy: -218.559209
where:
bonds (distance) C4'-P energy: -51.932
bonds (distance) P-C4' energy: -46.375
flat angles C4'-P-C4' energy: -52.371
flat angles P-C4'-P energy: -34.021
tors. eta vs tors. theta energy: -33.861
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1025.857657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.857657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.345237 (E_RNA)
where:
Base-Base interactions energy: -703.193
where: short stacking energy: -282.731
Base-Backbone interact. energy: -2.893
local terms energy: -320.259803
where:
bonds (distance) C4'-P energy: -56.492
bonds (distance) P-C4' energy: -59.896
flat angles C4'-P-C4' energy: -70.121
flat angles P-C4'-P energy: -43.786
tors. eta vs tors. theta energy: -89.965
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1033.724865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.724865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.493423 (E_RNA)
where:
Base-Base interactions energy: -733.922
where: short stacking energy: -274.047
Base-Backbone interact. energy: 0.051
local terms energy: -300.622491
where:
bonds (distance) C4'-P energy: -56.971
bonds (distance) P-C4' energy: -72.506
flat angles C4'-P-C4' energy: -63.868
flat angles P-C4'-P energy: -43.017
tors. eta vs tors. theta energy: -64.260
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -983.934662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.934662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.259351 (E_RNA)
where:
Base-Base interactions energy: -668.541
where: short stacking energy: -286.400
Base-Backbone interact. energy: -4.084
local terms energy: -311.634061
where:
bonds (distance) C4'-P energy: -52.726
bonds (distance) P-C4' energy: -69.690
flat angles C4'-P-C4' energy: -75.746
flat angles P-C4'-P energy: -34.942
tors. eta vs tors. theta energy: -78.530
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -906.016833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.016833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.561945 (E_RNA)
where:
Base-Base interactions energy: -620.207
where: short stacking energy: -274.877
Base-Backbone interact. energy: -0.717
local terms energy: -285.637598
where:
bonds (distance) C4'-P energy: -52.512
bonds (distance) P-C4' energy: -60.545
flat angles C4'-P-C4' energy: -58.740
flat angles P-C4'-P energy: -47.385
tors. eta vs tors. theta energy: -66.456
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: 9
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -866.971483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.971483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.198416 (E_RNA)
where:
Base-Base interactions energy: -600.578
where: short stacking energy: -259.698
Base-Backbone interact. energy: 1.918
local terms energy: -270.538741
where:
bonds (distance) C4'-P energy: -45.196
bonds (distance) P-C4' energy: -55.570
flat angles C4'-P-C4' energy: -57.236
flat angles P-C4'-P energy: -43.898
tors. eta vs tors. theta energy: -68.638
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -816.198289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.198289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.117401 (E_RNA)
where:
Base-Base interactions energy: -546.907
where: short stacking energy: -240.696
Base-Backbone interact. energy: -1.395
local terms energy: -268.815680
where:
bonds (distance) C4'-P energy: -48.865
bonds (distance) P-C4' energy: -65.619
flat angles C4'-P-C4' energy: -57.136
flat angles P-C4'-P energy: -36.403
tors. eta vs tors. theta energy: -60.793
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -802.896458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.896458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.880185 (E_RNA)
where:
Base-Base interactions energy: -545.772
where: short stacking energy: -242.938
Base-Backbone interact. energy: -3.320
local terms energy: -254.788817
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -63.207
flat angles C4'-P-C4' energy: -63.122
flat angles P-C4'-P energy: -39.258
tors. eta vs tors. theta energy: -60.373
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -737.166282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.166282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.016923 (E_RNA)
where:
Base-Base interactions energy: -489.886
where: short stacking energy: -213.673
Base-Backbone interact. energy: -0.018
local terms energy: -248.113181
where:
bonds (distance) C4'-P energy: -56.182
bonds (distance) P-C4' energy: -55.941
flat angles C4'-P-C4' energy: -55.252
flat angles P-C4'-P energy: -43.960
tors. eta vs tors. theta energy: -36.777
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -716.263356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.263356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.647403 (E_RNA)
where:
Base-Base interactions energy: -478.689
where: short stacking energy: -203.048
Base-Backbone interact. energy: -0.468
local terms energy: -237.490543
where:
bonds (distance) C4'-P energy: -40.893
bonds (distance) P-C4' energy: -53.368
flat angles C4'-P-C4' energy: -57.497
flat angles P-C4'-P energy: -38.858
tors. eta vs tors. theta energy: -46.875
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -665.023802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.023802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.064466 (E_RNA)
where:
Base-Base interactions energy: -449.682
where: short stacking energy: -198.047
Base-Backbone interact. energy: -0.081
local terms energy: -216.300722
where:
bonds (distance) C4'-P energy: -48.448
bonds (distance) P-C4' energy: -58.057
flat angles C4'-P-C4' energy: -38.990
flat angles P-C4'-P energy: -35.281
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1049.671901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.671901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.106804 (E_RNA)
where:
Base-Base interactions energy: -726.861
where: short stacking energy: -307.511
Base-Backbone interact. energy: -1.392
local terms energy: -321.853433
where:
bonds (distance) C4'-P energy: -62.554
bonds (distance) P-C4' energy: -58.556
flat angles C4'-P-C4' energy: -69.659
flat angles P-C4'-P energy: -44.916
tors. eta vs tors. theta energy: -86.168
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1023.903028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.903028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.872605 (E_RNA)
where:
Base-Base interactions energy: -725.688
where: short stacking energy: -298.380
Base-Backbone interact. energy: -2.422
local terms energy: -298.762509
where:
bonds (distance) C4'-P energy: -60.025
bonds (distance) P-C4' energy: -64.451
flat angles C4'-P-C4' energy: -67.884
flat angles P-C4'-P energy: -41.015
tors. eta vs tors. theta energy: -65.388
Dist. restrs. and SS energy: 2.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -998.917424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.917424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.178476 (E_RNA)
where:
Base-Base interactions energy: -691.266
where: short stacking energy: -289.989
Base-Backbone interact. energy: -1.620
local terms energy: -306.292162
where:
bonds (distance) C4'-P energy: -55.422
bonds (distance) P-C4' energy: -55.485
flat angles C4'-P-C4' energy: -71.179
flat angles P-C4'-P energy: -44.918
tors. eta vs tors. theta energy: -79.289
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -936.070705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.070705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.634122 (E_RNA)
where:
Base-Base interactions energy: -640.088
where: short stacking energy: -284.199
Base-Backbone interact. energy: -0.572
local terms energy: -295.974130
where:
bonds (distance) C4'-P energy: -49.924
bonds (distance) P-C4' energy: -62.545
flat angles C4'-P-C4' energy: -68.134
flat angles P-C4'-P energy: -33.968
tors. eta vs tors. theta energy: -81.403
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -867.769403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.769403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.042205 (E_RNA)
where:
Base-Base interactions energy: -605.055
where: short stacking energy: -257.186
Base-Backbone interact. energy: 7.020
local terms energy: -273.007348
where:
bonds (distance) C4'-P energy: -58.448
bonds (distance) P-C4' energy: -69.809
flat angles C4'-P-C4' energy: -47.907
flat angles P-C4'-P energy: -39.582
tors. eta vs tors. theta energy: -57.261
Dist. restrs. and SS energy: 3.273 (S_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: 60
Temperature: 1.150000
Total energy: -839.549589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.549589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.871930 (E_RNA)
where:
Base-Base interactions energy: -550.931
where: short stacking energy: -254.471
Base-Backbone interact. energy: -0.969
local terms energy: -287.971835
where:
bonds (distance) C4'-P energy: -59.112
bonds (distance) P-C4' energy: -57.497
flat angles C4'-P-C4' energy: -65.700
flat angles P-C4'-P energy: -37.960
tors. eta vs tors. theta energy: -67.703
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -809.832751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.832751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.396985 (E_RNA)
where:
Base-Base interactions energy: -545.191
where: short stacking energy: -225.938
Base-Backbone interact. energy: 1.466
local terms energy: -266.672101
where:
bonds (distance) C4'-P energy: -62.264
bonds (distance) P-C4' energy: -56.667
flat angles C4'-P-C4' energy: -63.333
flat angles P-C4'-P energy: -38.987
tors. eta vs tors. theta energy: -45.422
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -741.421857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.421857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.884499 (E_RNA)
where:
Base-Base interactions energy: -502.079
where: short stacking energy: -214.837
Base-Backbone interact. energy: -1.585
local terms energy: -238.221246
where:
bonds (distance) C4'-P energy: -41.354
bonds (distance) P-C4' energy: -58.512
flat angles C4'-P-C4' energy: -54.290
flat angles P-C4'-P energy: -37.866
tors. eta vs tors. theta energy: -46.200
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -663.386862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.386862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.809955 (E_RNA)
where:
Base-Base interactions energy: -440.043
where: short stacking energy: -177.981
Base-Backbone interact. energy: 2.293
local terms energy: -226.059970
where:
bonds (distance) C4'-P energy: -59.193
bonds (distance) P-C4' energy: -56.432
flat angles C4'-P-C4' energy: -55.103
flat angles P-C4'-P energy: -31.279
tors. eta vs tors. theta energy: -24.053
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -679.341919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.341919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.025570 (E_RNA)
where:
Base-Base interactions energy: -466.750
where: short stacking energy: -178.907
Base-Backbone interact. energy: 0.625
local terms energy: -213.901217
where:
bonds (distance) C4'-P energy: -39.244
bonds (distance) P-C4' energy: -61.401
flat angles C4'-P-C4' energy: -50.999
flat angles P-C4'-P energy: -29.210
tors. eta vs tors. theta energy: -33.048
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1037.963731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.963731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.037031 (E_RNA)
where:
Base-Base interactions energy: -702.410
where: short stacking energy: -309.182
Base-Backbone interact. energy: -3.441
local terms energy: -333.186023
where:
bonds (distance) C4'-P energy: -62.581
bonds (distance) P-C4' energy: -75.043
flat angles C4'-P-C4' energy: -69.316
flat angles P-C4'-P energy: -39.036
tors. eta vs tors. theta energy: -87.210
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: 6
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1031.562374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.562374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.835150 (E_RNA)
where:
Base-Base interactions energy: -725.045
where: short stacking energy: -297.780
Base-Backbone interact. energy: 0.695
local terms energy: -308.484600
where:
bonds (distance) C4'-P energy: -61.909
bonds (distance) P-C4' energy: -66.735
flat angles C4'-P-C4' energy: -67.543
flat angles P-C4'-P energy: -37.979
tors. eta vs tors. theta energy: -74.318
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1012.707276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.707276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.523682 (E_RNA)
where:
Base-Base interactions energy: -683.762
where: short stacking energy: -312.351
Base-Backbone interact. energy: 1.329
local terms energy: -331.090635
where:
bonds (distance) C4'-P energy: -61.324
bonds (distance) P-C4' energy: -70.831
flat angles C4'-P-C4' energy: -73.870
flat angles P-C4'-P energy: -43.326
tors. eta vs tors. theta energy: -81.739
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -945.551844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.551844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.676953 (E_RNA)
where:
Base-Base interactions energy: -646.913
where: short stacking energy: -251.319
Base-Backbone interact. energy: -4.542
local terms energy: -298.222263
where:
bonds (distance) C4'-P energy: -63.476
bonds (distance) P-C4' energy: -59.530
flat angles C4'-P-C4' energy: -65.510
flat angles P-C4'-P energy: -44.622
tors. eta vs tors. theta energy: -65.084
Dist. restrs. and SS energy: 4.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -827.262212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.262212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.980713 (E_RNA)
where:
Base-Base interactions energy: -579.133
where: short stacking energy: -239.925
Base-Backbone interact. energy: 0.621
local terms energy: -249.468405
where:
bonds (distance) C4'-P energy: -48.028
bonds (distance) P-C4' energy: -56.361
flat angles C4'-P-C4' energy: -61.931
flat angles P-C4'-P energy: -39.464
tors. eta vs tors. theta energy: -43.686
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -834.999879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.999879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.466277 (E_RNA)
where:
Base-Base interactions energy: -553.402
where: short stacking energy: -242.438
Base-Backbone interact. energy: -2.173
local terms energy: -279.890953
where:
bonds (distance) C4'-P energy: -52.980
bonds (distance) P-C4' energy: -58.547
flat angles C4'-P-C4' energy: -66.970
flat angles P-C4'-P energy: -47.730
tors. eta vs tors. theta energy: -53.664
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -788.928134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.928134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.372045 (E_RNA)
where:
Base-Base interactions energy: -524.718
where: short stacking energy: -222.108
Base-Backbone interact. energy: 3.153
local terms energy: -267.806952
where:
bonds (distance) C4'-P energy: -55.951
bonds (distance) P-C4' energy: -57.257
flat angles C4'-P-C4' energy: -68.447
flat angles P-C4'-P energy: -37.965
tors. eta vs tors. theta energy: -48.187
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -755.190561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.190561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.713063 (E_RNA)
where:
Base-Base interactions energy: -528.452
where: short stacking energy: -218.740
Base-Backbone interact. energy: -0.127
local terms energy: -227.134233
where:
bonds (distance) C4'-P energy: -51.668
bonds (distance) P-C4' energy: -53.550
flat angles C4'-P-C4' energy: -48.386
flat angles P-C4'-P energy: -30.771
tors. eta vs tors. theta energy: -42.759
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -682.404312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.404312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.903064 (E_RNA)
where:
Base-Base interactions energy: -461.347
where: short stacking energy: -189.414
Base-Backbone interact. energy: 3.931
local terms energy: -225.486437
where:
bonds (distance) C4'-P energy: -54.216
bonds (distance) P-C4' energy: -47.202
flat angles C4'-P-C4' energy: -56.730
flat angles P-C4'-P energy: -31.259
tors. eta vs tors. theta energy: -36.079
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -690.290924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.290924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.974923 (E_RNA)
where:
Base-Base interactions energy: -467.659
where: short stacking energy: -201.454
Base-Backbone interact. energy: -1.854
local terms energy: -221.461999
where:
bonds (distance) C4'-P energy: -59.528
bonds (distance) P-C4' energy: -56.253
flat angles C4'-P-C4' energy: -44.701
flat angles P-C4'-P energy: -28.258
tors. eta vs tors. theta energy: -32.722
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1044.518166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.518166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.801581 (E_RNA)
where:
Base-Base interactions energy: -722.762
where: short stacking energy: -322.596
Base-Backbone interact. energy: -2.238
local terms energy: -319.801589
where:
bonds (distance) C4'-P energy: -55.479
bonds (distance) P-C4' energy: -63.685
flat angles C4'-P-C4' energy: -67.537
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -88.010
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1035.922560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.922560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.063525 (E_RNA)
where:
Base-Base interactions energy: -736.090
where: short stacking energy: -303.167
Base-Backbone interact. energy: -0.976
local terms energy: -299.997136
where:
bonds (distance) C4'-P energy: -43.793
bonds (distance) P-C4' energy: -64.901
flat angles C4'-P-C4' energy: -73.925
flat angles P-C4'-P energy: -40.679
tors. eta vs tors. theta energy: -76.698
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1001.476639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.476639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.639885 (E_RNA)
where:
Base-Base interactions energy: -697.459
where: short stacking energy: -302.951
Base-Backbone interact. energy: -2.969
local terms energy: -301.212060
where:
bonds (distance) C4'-P energy: -71.007
bonds (distance) P-C4' energy: -56.903
flat angles C4'-P-C4' energy: -67.187
flat angles P-C4'-P energy: -36.030
tors. eta vs tors. theta energy: -70.086
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -926.593398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.593398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.294733 (E_RNA)
where:
Base-Base interactions energy: -635.491
where: short stacking energy: -271.486
Base-Backbone interact. energy: -4.410
local terms energy: -289.394471
where:
bonds (distance) C4'-P energy: -60.991
bonds (distance) P-C4' energy: -65.617
flat angles C4'-P-C4' energy: -68.038
flat angles P-C4'-P energy: -29.374
tors. eta vs tors. theta energy: -65.374
Dist. restrs. and SS energy: 2.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -898.363096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.363096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.652161 (E_RNA)
where:
Base-Base interactions energy: -605.264
where: short stacking energy: -272.184
Base-Backbone interact. energy: 1.030
local terms energy: -294.418560
where:
bonds (distance) C4'-P energy: -57.730
bonds (distance) P-C4' energy: -58.412
flat angles C4'-P-C4' energy: -69.081
flat angles P-C4'-P energy: -40.655
tors. eta vs tors. theta energy: -68.541
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -817.646369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.646369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.122983 (E_RNA)
where:
Base-Base interactions energy: -537.846
where: short stacking energy: -243.995
Base-Backbone interact. energy: -0.282
local terms energy: -279.995260
where:
bonds (distance) C4'-P energy: -55.498
bonds (distance) P-C4' energy: -60.642
flat angles C4'-P-C4' energy: -64.623
flat angles P-C4'-P energy: -37.229
tors. eta vs tors. theta energy: -62.003
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -801.550337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.550337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.024455 (E_RNA)
where:
Base-Base interactions energy: -548.840
where: short stacking energy: -234.157
Base-Backbone interact. energy: -0.872
local terms energy: -252.311696
where:
bonds (distance) C4'-P energy: -54.124
bonds (distance) P-C4' energy: -57.617
flat angles C4'-P-C4' energy: -59.502
flat angles P-C4'-P energy: -36.541
tors. eta vs tors. theta energy: -44.528
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -768.699677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.699677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.123302 (E_RNA)
where:
Base-Base interactions energy: -529.331
where: short stacking energy: -238.569
Base-Backbone interact. energy: 2.609
local terms energy: -242.401799
where:
bonds (distance) C4'-P energy: -52.764
bonds (distance) P-C4' energy: -54.623
flat angles C4'-P-C4' energy: -53.183
flat angles P-C4'-P energy: -31.270
tors. eta vs tors. theta energy: -50.562
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -696.174259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.174259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.003607 (E_RNA)
where:
Base-Base interactions energy: -460.026
where: short stacking energy: -204.531
Base-Backbone interact. energy: 1.475
local terms energy: -238.452042
where:
bonds (distance) C4'-P energy: -62.255
bonds (distance) P-C4' energy: -50.593
flat angles C4'-P-C4' energy: -60.631
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -38.312
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -642.211731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.211731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.151372 (E_RNA)
where:
Base-Base interactions energy: -440.202
where: short stacking energy: -189.825
Base-Backbone interact. energy: -2.312
local terms energy: -200.637197
where:
bonds (distance) C4'-P energy: -47.525
bonds (distance) P-C4' energy: -41.252
flat angles C4'-P-C4' energy: -49.863
flat angles P-C4'-P energy: -30.720
tors. eta vs tors. theta energy: -31.278
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1035.470031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.470031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.853807 (E_RNA)
where:
Base-Base interactions energy: -711.298
where: short stacking energy: -306.100
Base-Backbone interact. energy: -1.134
local terms energy: -323.421584
where:
bonds (distance) C4'-P energy: -58.519
bonds (distance) P-C4' energy: -64.694
flat angles C4'-P-C4' energy: -73.321
flat angles P-C4'-P energy: -45.473
tors. eta vs tors. theta energy: -81.414
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1031.919247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.919247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.352802 (E_RNA)
where:
Base-Base interactions energy: -718.497
where: short stacking energy: -305.579
Base-Backbone interact. energy: 0.793
local terms energy: -315.648792
where:
bonds (distance) C4'-P energy: -53.675
bonds (distance) P-C4' energy: -67.782
flat angles C4'-P-C4' energy: -69.588
flat angles P-C4'-P energy: -52.430
tors. eta vs tors. theta energy: -72.173
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -972.863317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.863317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.193334 (E_RNA)
where:
Base-Base interactions energy: -683.245
where: short stacking energy: -317.168
Base-Backbone interact. energy: -0.307
local terms energy: -289.641023
where:
bonds (distance) C4'-P energy: -48.828
bonds (distance) P-C4' energy: -63.418
flat angles C4'-P-C4' energy: -57.931
flat angles P-C4'-P energy: -41.097
tors. eta vs tors. theta energy: -78.367
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -939.865328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.865328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.104087 (E_RNA)
where:
Base-Base interactions energy: -638.441
where: short stacking energy: -261.804
Base-Backbone interact. energy: -1.610
local terms energy: -302.053942
where:
bonds (distance) C4'-P energy: -59.612
bonds (distance) P-C4' energy: -71.011
flat angles C4'-P-C4' energy: -65.065
flat angles P-C4'-P energy: -39.808
tors. eta vs tors. theta energy: -66.558
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -902.703815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.703815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.210137 (E_RNA)
where:
Base-Base interactions energy: -612.328
where: short stacking energy: -264.743
Base-Backbone interact. energy: 2.605
local terms energy: -293.487852
where:
bonds (distance) C4'-P energy: -56.945
bonds (distance) P-C4' energy: -60.125
flat angles C4'-P-C4' energy: -70.131
flat angles P-C4'-P energy: -41.166
tors. eta vs tors. theta energy: -65.121
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -811.838139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.838139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.251570 (E_RNA)
where:
Base-Base interactions energy: -552.996
where: short stacking energy: -228.882
Base-Backbone interact. energy: -1.552
local terms energy: -257.703572
where:
bonds (distance) C4'-P energy: -60.017
bonds (distance) P-C4' energy: -55.791
flat angles C4'-P-C4' energy: -59.947
flat angles P-C4'-P energy: -35.265
tors. eta vs tors. theta energy: -46.683
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -782.558688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.558688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.437473 (E_RNA)
where:
Base-Base interactions energy: -532.909
where: short stacking energy: -228.210
Base-Backbone interact. energy: -1.096
local terms energy: -249.432825
where:
bonds (distance) C4'-P energy: -49.015
bonds (distance) P-C4' energy: -47.302
flat angles C4'-P-C4' energy: -53.554
flat angles P-C4'-P energy: -47.343
tors. eta vs tors. theta energy: -52.218
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -759.058500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.058500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.499747 (E_RNA)
where:
Base-Base interactions energy: -539.135
where: short stacking energy: -222.479
Base-Backbone interact. energy: 0.516
local terms energy: -220.880629
where:
bonds (distance) C4'-P energy: -40.506
bonds (distance) P-C4' energy: -45.042
flat angles C4'-P-C4' energy: -50.819
flat angles P-C4'-P energy: -33.871
tors. eta vs tors. theta energy: -50.642
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -696.956635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.956635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.403981 (E_RNA)
where:
Base-Base interactions energy: -475.152
where: short stacking energy: -202.569
Base-Backbone interact. energy: -0.444
local terms energy: -222.808666
where:
bonds (distance) C4'-P energy: -58.055
bonds (distance) P-C4' energy: -53.348
flat angles C4'-P-C4' energy: -48.899
flat angles P-C4'-P energy: -29.955
tors. eta vs tors. theta energy: -32.552
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -629.897210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.897210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.633798 (E_RNA)
where:
Base-Base interactions energy: -425.528
where: short stacking energy: -169.246
Base-Backbone interact. energy: 2.976
local terms energy: -208.081657
where:
bonds (distance) C4'-P energy: -48.378
bonds (distance) P-C4' energy: -47.997
flat angles C4'-P-C4' energy: -53.063
flat angles P-C4'-P energy: -33.057
tors. eta vs tors. theta energy: -25.587
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1040.020931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.020931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.582041 (E_RNA)
where:
Base-Base interactions energy: -689.847
where: short stacking energy: -288.736
Base-Backbone interact. energy: -2.588
local terms energy: -348.147375
where:
bonds (distance) C4'-P energy: -62.595
bonds (distance) P-C4' energy: -71.726
flat angles C4'-P-C4' energy: -71.522
flat angles P-C4'-P energy: -55.105
tors. eta vs tors. theta energy: -87.201
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1057.667005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.667005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.074298 (E_RNA)
where:
Base-Base interactions energy: -751.527
where: short stacking energy: -319.296
Base-Backbone interact. energy: -1.376
local terms energy: -306.170887
where:
bonds (distance) C4'-P energy: -57.878
bonds (distance) P-C4' energy: -64.857
flat angles C4'-P-C4' energy: -66.667
flat angles P-C4'-P energy: -34.301
tors. eta vs tors. theta energy: -82.469
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -946.916583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.916583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.787586 (E_RNA)
where:
Base-Base interactions energy: -651.367
where: short stacking energy: -281.592
Base-Backbone interact. energy: -0.485
local terms energy: -295.935719
where:
bonds (distance) C4'-P energy: -60.644
bonds (distance) P-C4' energy: -58.349
flat angles C4'-P-C4' energy: -68.410
flat angles P-C4'-P energy: -40.638
tors. eta vs tors. theta energy: -67.895
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -938.752492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.752492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.769107 (E_RNA)
where:
Base-Base interactions energy: -649.554
where: short stacking energy: -280.160
Base-Backbone interact. energy: 1.702
local terms energy: -293.916751
where:
bonds (distance) C4'-P energy: -60.987
bonds (distance) P-C4' energy: -57.454
flat angles C4'-P-C4' energy: -53.206
flat angles P-C4'-P energy: -45.962
tors. eta vs tors. theta energy: -76.309
Dist. restrs. and SS energy: 3.017 (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: 1
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -877.877173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.877173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.754733 (E_RNA)
where:
Base-Base interactions energy: -597.198
where: short stacking energy: -253.670
Base-Backbone interact. energy: -1.797
local terms energy: -279.759679
where:
bonds (distance) C4'-P energy: -50.111
bonds (distance) P-C4' energy: -56.470
flat angles C4'-P-C4' energy: -68.261
flat angles P-C4'-P energy: -45.678
tors. eta vs tors. theta energy: -59.240
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -846.736002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.736002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.898498 (E_RNA)
where:
Base-Base interactions energy: -573.260
where: short stacking energy: -251.428
Base-Backbone interact. energy: -0.468
local terms energy: -273.169703
where:
bonds (distance) C4'-P energy: -53.421
bonds (distance) P-C4' energy: -61.737
flat angles C4'-P-C4' energy: -61.243
flat angles P-C4'-P energy: -39.306
tors. eta vs tors. theta energy: -57.462
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -800.638619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.638619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.946523 (E_RNA)
where:
Base-Base interactions energy: -530.801
where: short stacking energy: -242.975
Base-Backbone interact. energy: -1.670
local terms energy: -268.476305
where:
bonds (distance) C4'-P energy: -54.270
bonds (distance) P-C4' energy: -64.773
flat angles C4'-P-C4' energy: -59.000
flat angles P-C4'-P energy: -27.340
tors. eta vs tors. theta energy: -63.093
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -728.142078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.142078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.001872 (E_RNA)
where:
Base-Base interactions energy: -493.184
where: short stacking energy: -199.097
Base-Backbone interact. energy: -0.058
local terms energy: -235.760355
where:
bonds (distance) C4'-P energy: -59.044
bonds (distance) P-C4' energy: -51.294
flat angles C4'-P-C4' energy: -51.800
flat angles P-C4'-P energy: -34.336
tors. eta vs tors. theta energy: -39.287
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -714.322468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.322468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.566403 (E_RNA)
where:
Base-Base interactions energy: -485.830
where: short stacking energy: -193.317
Base-Backbone interact. energy: -0.168
local terms energy: -228.568164
where:
bonds (distance) C4'-P energy: -55.837
bonds (distance) P-C4' energy: -50.126
flat angles C4'-P-C4' energy: -46.524
flat angles P-C4'-P energy: -33.583
tors. eta vs tors. theta energy: -42.497
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -651.242330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.242330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.104569 (E_RNA)
where:
Base-Base interactions energy: -436.822
where: short stacking energy: -179.177
Base-Backbone interact. energy: 0.337
local terms energy: -215.619802
where:
bonds (distance) C4'-P energy: -65.005
bonds (distance) P-C4' energy: -52.207
flat angles C4'-P-C4' energy: -47.576
flat angles P-C4'-P energy: -28.286
tors. eta vs tors. theta energy: -22.546
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1038.104875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.104875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.682208 (E_RNA)
where:
Base-Base interactions energy: -699.343
where: short stacking energy: -298.081
Base-Backbone interact. energy: -2.257
local terms energy: -337.082798
where:
bonds (distance) C4'-P energy: -66.151
bonds (distance) P-C4' energy: -66.998
flat angles C4'-P-C4' energy: -67.875
flat angles P-C4'-P energy: -49.912
tors. eta vs tors. theta energy: -86.147
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1028.492875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.492875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.104720 (E_RNA)
where:
Base-Base interactions energy: -729.525
where: short stacking energy: -274.557
Base-Backbone interact. energy: -3.391
local terms energy: -297.187957
where:
bonds (distance) C4'-P energy: -58.621
bonds (distance) P-C4' energy: -71.789
flat angles C4'-P-C4' energy: -66.250
flat angles P-C4'-P energy: -32.903
tors. eta vs tors. theta energy: -67.625
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -952.611031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.611031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.433686 (E_RNA)
where:
Base-Base interactions energy: -666.172
where: short stacking energy: -291.551
Base-Backbone interact. energy: -2.022
local terms energy: -287.240477
where:
bonds (distance) C4'-P energy: -50.674
bonds (distance) P-C4' energy: -69.345
flat angles C4'-P-C4' energy: -64.048
flat angles P-C4'-P energy: -40.821
tors. eta vs tors. theta energy: -62.353
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -910.539913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.539913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.561018 (E_RNA)
where:
Base-Base interactions energy: -621.102
where: short stacking energy: -281.618
Base-Backbone interact. energy: -2.667
local terms energy: -286.791748
where:
bonds (distance) C4'-P energy: -60.604
bonds (distance) P-C4' energy: -59.325
flat angles C4'-P-C4' energy: -67.008
flat angles P-C4'-P energy: -31.838
tors. eta vs tors. theta energy: -68.016
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -877.044306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.044306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.078553 (E_RNA)
where:
Base-Base interactions energy: -603.459
where: short stacking energy: -248.636
Base-Backbone interact. energy: -0.247
local terms energy: -275.372552
where:
bonds (distance) C4'-P energy: -57.342
bonds (distance) P-C4' energy: -50.873
flat angles C4'-P-C4' energy: -65.946
flat angles P-C4'-P energy: -44.859
tors. eta vs tors. theta energy: -56.352
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -866.581967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.581967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.270770 (E_RNA)
where:
Base-Base interactions energy: -586.723
where: short stacking energy: -244.203
Base-Backbone interact. energy: -0.170
local terms energy: -282.377250
where:
bonds (distance) C4'-P energy: -50.917
bonds (distance) P-C4' energy: -60.108
flat angles C4'-P-C4' energy: -70.214
flat angles P-C4'-P energy: -39.668
tors. eta vs tors. theta energy: -61.470
Dist. restrs. and SS energy: 2.689 (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: 4
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -785.173157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.173157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.987953 (E_RNA)
where:
Base-Base interactions energy: -529.389
where: short stacking energy: -226.283
Base-Backbone interact. energy: 3.666
local terms energy: -260.264841
where:
bonds (distance) C4'-P energy: -52.057
bonds (distance) P-C4' energy: -57.924
flat angles C4'-P-C4' energy: -62.651
flat angles P-C4'-P energy: -43.128
tors. eta vs tors. theta energy: -44.506
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -753.857839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.857839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.377082 (E_RNA)
where:
Base-Base interactions energy: -520.782
where: short stacking energy: -233.432
Base-Backbone interact. energy: 1.650
local terms energy: -235.245875
where:
bonds (distance) C4'-P energy: -53.544
bonds (distance) P-C4' energy: -49.561
flat angles C4'-P-C4' energy: -52.764
flat angles P-C4'-P energy: -35.348
tors. eta vs tors. theta energy: -44.029
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -694.343601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.343601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.247314 (E_RNA)
where:
Base-Base interactions energy: -476.149
where: short stacking energy: -192.997
Base-Backbone interact. energy: -0.217
local terms energy: -218.880947
where:
bonds (distance) C4'-P energy: -52.254
bonds (distance) P-C4' energy: -53.678
flat angles C4'-P-C4' energy: -55.913
flat angles P-C4'-P energy: -28.391
tors. eta vs tors. theta energy: -28.645
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -675.210727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.210727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.624537 (E_RNA)
where:
Base-Base interactions energy: -447.424
where: short stacking energy: -190.528
Base-Backbone interact. energy: 2.156
local terms energy: -230.356442
where:
bonds (distance) C4'-P energy: -56.010
bonds (distance) P-C4' energy: -41.801
flat angles C4'-P-C4' energy: -50.445
flat angles P-C4'-P energy: -43.078
tors. eta vs tors. theta energy: -39.023
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1049.700200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.700200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.837744 (E_RNA)
where:
Base-Base interactions energy: -742.490
where: short stacking energy: -299.614
Base-Backbone interact. energy: -3.255
local terms energy: -305.092866
where:
bonds (distance) C4'-P energy: -71.436
bonds (distance) P-C4' energy: -59.861
flat angles C4'-P-C4' energy: -66.822
flat angles P-C4'-P energy: -37.022
tors. eta vs tors. theta energy: -69.952
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1008.867316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.867316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.205587 (E_RNA)
where:
Base-Base interactions energy: -684.424
where: short stacking energy: -285.610
Base-Backbone interact. energy: -0.767
local terms energy: -324.014862
where:
bonds (distance) C4'-P energy: -62.128
bonds (distance) P-C4' energy: -63.025
flat angles C4'-P-C4' energy: -72.469
flat angles P-C4'-P energy: -39.413
tors. eta vs tors. theta energy: -86.980
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -941.145231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.145231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.607946 (E_RNA)
where:
Base-Base interactions energy: -648.461
where: short stacking energy: -293.988
Base-Backbone interact. energy: -0.727
local terms energy: -292.420400
where:
bonds (distance) C4'-P energy: -61.818
bonds (distance) P-C4' energy: -54.062
flat angles C4'-P-C4' energy: -63.144
flat angles P-C4'-P energy: -38.146
tors. eta vs tors. theta energy: -75.251
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -893.989565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.989565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.895621 (E_RNA)
where:
Base-Base interactions energy: -627.345
where: short stacking energy: -279.813
Base-Backbone interact. energy: -1.271
local terms energy: -266.279507
where:
bonds (distance) C4'-P energy: -53.334
bonds (distance) P-C4' energy: -54.497
flat angles C4'-P-C4' energy: -57.187
flat angles P-C4'-P energy: -40.196
tors. eta vs tors. theta energy: -61.066
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -868.943367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.943367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.551705 (E_RNA)
where:
Base-Base interactions energy: -583.872
where: short stacking energy: -261.082
Base-Backbone interact. energy: -0.514
local terms energy: -285.166554
where:
bonds (distance) C4'-P energy: -57.178
bonds (distance) P-C4' energy: -60.807
flat angles C4'-P-C4' energy: -58.546
flat angles P-C4'-P energy: -45.856
tors. eta vs tors. theta energy: -62.779
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -868.233086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.233086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.826007 (E_RNA)
where:
Base-Base interactions energy: -589.417
where: short stacking energy: -249.445
Base-Backbone interact. energy: -0.039
local terms energy: -279.369746
where:
bonds (distance) C4'-P energy: -67.022
bonds (distance) P-C4' energy: -56.398
flat angles C4'-P-C4' energy: -74.259
flat angles P-C4'-P energy: -28.439
tors. eta vs tors. theta energy: -53.253
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -812.219564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.219564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.491299 (E_RNA)
where:
Base-Base interactions energy: -565.077
where: short stacking energy: -223.686
Base-Backbone interact. energy: 8.924
local terms energy: -256.338917
where:
bonds (distance) C4'-P energy: -54.929
bonds (distance) P-C4' energy: -56.147
flat angles C4'-P-C4' energy: -60.605
flat angles P-C4'-P energy: -34.266
tors. eta vs tors. theta energy: -50.391
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -696.461023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.461023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.299932 (E_RNA)
where:
Base-Base interactions energy: -463.460
where: short stacking energy: -201.451
Base-Backbone interact. energy: -1.526
local terms energy: -232.314745
where:
bonds (distance) C4'-P energy: -43.520
bonds (distance) P-C4' energy: -56.655
flat angles C4'-P-C4' energy: -53.680
flat angles P-C4'-P energy: -32.551
tors. eta vs tors. theta energy: -45.909
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -706.309151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.309151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.473536 (E_RNA)
where:
Base-Base interactions energy: -459.857
where: short stacking energy: -213.524
Base-Backbone interact. energy: 0.734
local terms energy: -248.351204
where:
bonds (distance) C4'-P energy: -51.316
bonds (distance) P-C4' energy: -60.611
flat angles C4'-P-C4' energy: -55.831
flat angles P-C4'-P energy: -31.543
tors. eta vs tors. theta energy: -49.050
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -680.521573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.521573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.818956 (E_RNA)
where:
Base-Base interactions energy: -452.411
where: short stacking energy: -191.674
Base-Backbone interact. energy: -0.347
local terms energy: -228.061433
where:
bonds (distance) C4'-P energy: -56.088
bonds (distance) P-C4' energy: -50.128
flat angles C4'-P-C4' energy: -51.406
flat angles P-C4'-P energy: -41.103
tors. eta vs tors. theta energy: -29.337
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1037.572852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.572852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.777241 (E_RNA)
where:
Base-Base interactions energy: -727.131
where: short stacking energy: -290.494
Base-Backbone interact. energy: -2.519
local terms energy: -310.127544
where:
bonds (distance) C4'-P energy: -58.158
bonds (distance) P-C4' energy: -69.361
flat angles C4'-P-C4' energy: -66.725
flat angles P-C4'-P energy: -42.946
tors. eta vs tors. theta energy: -72.936
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -980.866173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.866173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.987783 (E_RNA)
where:
Base-Base interactions energy: -660.340
where: short stacking energy: -309.887
Base-Backbone interact. energy: -1.103
local terms energy: -319.544964
where:
bonds (distance) C4'-P energy: -60.967
bonds (distance) P-C4' energy: -66.092
flat angles C4'-P-C4' energy: -70.050
flat angles P-C4'-P energy: -48.931
tors. eta vs tors. theta energy: -73.505
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -981.630881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.630881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.874465 (E_RNA)
where:
Base-Base interactions energy: -675.397
where: short stacking energy: -286.282
Base-Backbone interact. energy: -1.592
local terms energy: -304.885408
where:
bonds (distance) C4'-P energy: -57.531
bonds (distance) P-C4' energy: -55.085
flat angles C4'-P-C4' energy: -64.604
flat angles P-C4'-P energy: -45.560
tors. eta vs tors. theta energy: -82.106
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -897.219478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.219478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.459903 (E_RNA)
where:
Base-Base interactions energy: -611.242
where: short stacking energy: -276.353
Base-Backbone interact. energy: 1.197
local terms energy: -287.414812
where:
bonds (distance) C4'-P energy: -63.644
bonds (distance) P-C4' energy: -53.557
flat angles C4'-P-C4' energy: -63.130
flat angles P-C4'-P energy: -42.628
tors. eta vs tors. theta energy: -64.456
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -895.526907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.526907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.703532 (E_RNA)
where:
Base-Base interactions energy: -617.343
where: short stacking energy: -272.777
Base-Backbone interact. energy: -0.421
local terms energy: -277.939239
where:
bonds (distance) C4'-P energy: -50.047
bonds (distance) P-C4' energy: -59.548
flat angles C4'-P-C4' energy: -63.609
flat angles P-C4'-P energy: -40.430
tors. eta vs tors. theta energy: -64.306
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -861.844810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.844810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.671476 (E_RNA)
where:
Base-Base interactions energy: -574.176
where: short stacking energy: -252.955
Base-Backbone interact. energy: 0.495
local terms energy: -288.990393
where:
bonds (distance) C4'-P energy: -54.800
bonds (distance) P-C4' energy: -61.957
flat angles C4'-P-C4' energy: -57.201
flat angles P-C4'-P energy: -45.637
tors. eta vs tors. theta energy: -69.395
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -825.544746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.544746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.395761 (E_RNA)
where:
Base-Base interactions energy: -581.009
where: short stacking energy: -244.811
Base-Backbone interact. energy: -1.280
local terms energy: -244.107219
where:
bonds (distance) C4'-P energy: -46.628
bonds (distance) P-C4' energy: -52.714
flat angles C4'-P-C4' energy: -59.926
flat angles P-C4'-P energy: -35.787
tors. eta vs tors. theta energy: -49.052
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -715.761294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.761294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.243312 (E_RNA)
where:
Base-Base interactions energy: -481.651
where: short stacking energy: -217.022
Base-Backbone interact. energy: -2.696
local terms energy: -231.895523
where:
bonds (distance) C4'-P energy: -53.525
bonds (distance) P-C4' energy: -50.250
flat angles C4'-P-C4' energy: -50.231
flat angles P-C4'-P energy: -34.407
tors. eta vs tors. theta energy: -43.483
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -667.081600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.081600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.878473 (E_RNA)
where:
Base-Base interactions energy: -433.615
where: short stacking energy: -189.337
Base-Backbone interact. energy: 0.469
local terms energy: -234.732824
where:
bonds (distance) C4'-P energy: -59.673
bonds (distance) P-C4' energy: -55.134
flat angles C4'-P-C4' energy: -55.114
flat angles P-C4'-P energy: -32.346
tors. eta vs tors. theta energy: -32.466
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -670.574783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.574783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.973870 (E_RNA)
where:
Base-Base interactions energy: -453.079
where: short stacking energy: -192.297
Base-Backbone interact. energy: 0.427
local terms energy: -218.322002
where:
bonds (distance) C4'-P energy: -47.325
bonds (distance) P-C4' energy: -59.799
flat angles C4'-P-C4' energy: -63.434
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -24.871
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1044.551092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.551092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.693633 (E_RNA)
where:
Base-Base interactions energy: -738.092
where: short stacking energy: -302.397
Base-Backbone interact. energy: -2.149
local terms energy: -305.452215
where:
bonds (distance) C4'-P energy: -54.431
bonds (distance) P-C4' energy: -65.128
flat angles C4'-P-C4' energy: -70.124
flat angles P-C4'-P energy: -47.792
tors. eta vs tors. theta energy: -67.977
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -978.091240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.091240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.465616 (E_RNA)
where:
Base-Base interactions energy: -653.265
where: short stacking energy: -301.082
Base-Backbone interact. energy: 2.913
local terms energy: -328.113721
where:
bonds (distance) C4'-P energy: -61.786
bonds (distance) P-C4' energy: -72.051
flat angles C4'-P-C4' energy: -67.709
flat angles P-C4'-P energy: -55.324
tors. eta vs tors. theta energy: -71.243
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -964.759620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.759620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.067690 (E_RNA)
where:
Base-Base interactions energy: -660.040
where: short stacking energy: -286.947
Base-Backbone interact. energy: -1.666
local terms energy: -303.360706
where:
bonds (distance) C4'-P energy: -59.179
bonds (distance) P-C4' energy: -54.062
flat angles C4'-P-C4' energy: -69.525
flat angles P-C4'-P energy: -40.029
tors. eta vs tors. theta energy: -80.565
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -889.528916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.528916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.650518 (E_RNA)
where:
Base-Base interactions energy: -608.991
where: short stacking energy: -267.709
Base-Backbone interact. energy: -0.923
local terms energy: -279.736973
where:
bonds (distance) C4'-P energy: -65.075
bonds (distance) P-C4' energy: -55.578
flat angles C4'-P-C4' energy: -55.788
flat angles P-C4'-P energy: -43.915
tors. eta vs tors. theta energy: -59.381
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -875.323641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.323641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.496528 (E_RNA)
where:
Base-Base interactions energy: -605.229
where: short stacking energy: -251.231
Base-Backbone interact. energy: -0.774
local terms energy: -269.493421
where:
bonds (distance) C4'-P energy: -47.163
bonds (distance) P-C4' energy: -60.884
flat angles C4'-P-C4' energy: -68.105
flat angles P-C4'-P energy: -33.079
tors. eta vs tors. theta energy: -60.263
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -835.474450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.474450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.695132 (E_RNA)
where:
Base-Base interactions energy: -568.697
where: short stacking energy: -242.568
Base-Backbone interact. energy: 3.806
local terms energy: -270.804129
where:
bonds (distance) C4'-P energy: -64.440
bonds (distance) P-C4' energy: -56.548
flat angles C4'-P-C4' energy: -54.515
flat angles P-C4'-P energy: -37.278
tors. eta vs tors. theta energy: -58.023
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -792.655494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.655494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.718624 (E_RNA)
where:
Base-Base interactions energy: -538.393
where: short stacking energy: -233.557
Base-Backbone interact. energy: 0.526
local terms energy: -255.851525
where:
bonds (distance) C4'-P energy: -52.401
bonds (distance) P-C4' energy: -59.580
flat angles C4'-P-C4' energy: -66.214
flat angles P-C4'-P energy: -26.860
tors. eta vs tors. theta energy: -50.796
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -729.762633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.762633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.556248 (E_RNA)
where:
Base-Base interactions energy: -488.282
where: short stacking energy: -218.976
Base-Backbone interact. energy: -0.762
local terms energy: -241.512100
where:
bonds (distance) C4'-P energy: -61.620
bonds (distance) P-C4' energy: -50.881
flat angles C4'-P-C4' energy: -58.386
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -49.367
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -702.737695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.737695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.334768 (E_RNA)
where:
Base-Base interactions energy: -486.127
where: short stacking energy: -191.926
Base-Backbone interact. energy: -1.101
local terms energy: -219.106555
where:
bonds (distance) C4'-P energy: -47.709
bonds (distance) P-C4' energy: -60.865
flat angles C4'-P-C4' energy: -47.784
flat angles P-C4'-P energy: -31.437
tors. eta vs tors. theta energy: -31.312
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: 10, replica: 10
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -711.556629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.556629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.344856 (E_RNA)
where:
Base-Base interactions energy: -481.006
where: short stacking energy: -203.279
Base-Backbone interact. energy: -1.076
local terms energy: -231.263401
where:
bonds (distance) C4'-P energy: -46.702
bonds (distance) P-C4' energy: -42.836
flat angles C4'-P-C4' energy: -59.954
flat angles P-C4'-P energy: -36.146
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1051.299050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.299050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.346628 (E_RNA)
where:
Base-Base interactions energy: -732.729
where: short stacking energy: -293.037
Base-Backbone interact. energy: -2.007
local terms energy: -317.610720
where:
bonds (distance) C4'-P energy: -57.806
bonds (distance) P-C4' energy: -61.565
flat angles C4'-P-C4' energy: -74.920
flat angles P-C4'-P energy: -46.270
tors. eta vs tors. theta energy: -77.049
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1012.091607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.091607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.470487 (E_RNA)
where:
Base-Base interactions energy: -699.930
where: short stacking energy: -299.696
Base-Backbone interact. energy: -3.326
local terms energy: -309.214191
where:
bonds (distance) C4'-P energy: -53.310
bonds (distance) P-C4' energy: -60.064
flat angles C4'-P-C4' energy: -69.930
flat angles P-C4'-P energy: -46.104
tors. eta vs tors. theta energy: -79.806
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -920.473762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.473762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.792481 (E_RNA)
where:
Base-Base interactions energy: -634.301
where: short stacking energy: -297.820
Base-Backbone interact. energy: 2.488
local terms energy: -288.979735
where:
bonds (distance) C4'-P energy: -54.503
bonds (distance) P-C4' energy: -61.307
flat angles C4'-P-C4' energy: -65.910
flat angles P-C4'-P energy: -44.542
tors. eta vs tors. theta energy: -62.717
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -926.922238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.922238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.301173 (E_RNA)
where:
Base-Base interactions energy: -626.718
where: short stacking energy: -272.870
Base-Backbone interact. energy: 0.414
local terms energy: -300.996483
where:
bonds (distance) C4'-P energy: -58.228
bonds (distance) P-C4' energy: -66.709
flat angles C4'-P-C4' energy: -65.870
flat angles P-C4'-P energy: -45.483
tors. eta vs tors. theta energy: -64.705
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -871.262140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.262140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.558716 (E_RNA)
where:
Base-Base interactions energy: -596.199
where: short stacking energy: -266.072
Base-Backbone interact. energy: -2.835
local terms energy: -273.524885
where:
bonds (distance) C4'-P energy: -47.744
bonds (distance) P-C4' energy: -62.148
flat angles C4'-P-C4' energy: -54.590
flat angles P-C4'-P energy: -37.558
tors. eta vs tors. theta energy: -71.484
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -806.846302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.846302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.320113 (E_RNA)
where:
Base-Base interactions energy: -544.139
where: short stacking energy: -249.650
Base-Backbone interact. energy: -2.178
local terms energy: -261.003287
where:
bonds (distance) C4'-P energy: -55.453
bonds (distance) P-C4' energy: -50.552
flat angles C4'-P-C4' energy: -52.856
flat angles P-C4'-P energy: -41.467
tors. eta vs tors. theta energy: -60.676
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -780.427423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.427423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.837710 (E_RNA)
where:
Base-Base interactions energy: -510.780
where: short stacking energy: -235.966
Base-Backbone interact. energy: -1.301
local terms energy: -268.756642
where:
bonds (distance) C4'-P energy: -66.468
bonds (distance) P-C4' energy: -67.466
flat angles C4'-P-C4' energy: -64.506
flat angles P-C4'-P energy: -19.806
tors. eta vs tors. theta energy: -50.511
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -722.151748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.151748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.075413 (E_RNA)
where:
Base-Base interactions energy: -514.667
where: short stacking energy: -211.734
Base-Backbone interact. energy: 0.929
local terms energy: -209.337842
where:
bonds (distance) C4'-P energy: -33.495
bonds (distance) P-C4' energy: -52.413
flat angles C4'-P-C4' energy: -49.368
flat angles P-C4'-P energy: -31.108
tors. eta vs tors. theta energy: -42.955
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -689.154412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.154412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.908273 (E_RNA)
where:
Base-Base interactions energy: -494.604
where: short stacking energy: -202.018
Base-Backbone interact. energy: 2.621
local terms energy: -197.925475
where:
bonds (distance) C4'-P energy: -47.931
bonds (distance) P-C4' energy: -36.722
flat angles C4'-P-C4' energy: -55.234
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -35.336
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -678.731475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.731475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.465745 (E_RNA)
where:
Base-Base interactions energy: -458.777
where: short stacking energy: -196.602
Base-Backbone interact. energy: 3.154
local terms energy: -223.842569
where:
bonds (distance) C4'-P energy: -52.410
bonds (distance) P-C4' energy: -56.805
flat angles C4'-P-C4' energy: -53.722
flat angles P-C4'-P energy: -26.975
tors. eta vs tors. theta energy: -33.931
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1070.815216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.815216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.595453 (E_RNA)
where:
Base-Base interactions energy: -753.799
where: short stacking energy: -304.281
Base-Backbone interact. energy: -0.172
local terms energy: -318.624572
where:
bonds (distance) C4'-P energy: -63.556
bonds (distance) P-C4' energy: -66.528
flat angles C4'-P-C4' energy: -65.225
flat angles P-C4'-P energy: -46.607
tors. eta vs tors. theta energy: -76.709
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1011.953928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.953928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.120083 (E_RNA)
where:
Base-Base interactions energy: -703.470
where: short stacking energy: -299.429
Base-Backbone interact. energy: -3.076
local terms energy: -305.574787
where:
bonds (distance) C4'-P energy: -56.038
bonds (distance) P-C4' energy: -50.587
flat angles C4'-P-C4' energy: -71.601
flat angles P-C4'-P energy: -48.974
tors. eta vs tors. theta energy: -78.375
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -958.310490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.310490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.021733 (E_RNA)
where:
Base-Base interactions energy: -636.798
where: short stacking energy: -271.829
Base-Backbone interact. energy: -1.691
local terms energy: -320.533288
where:
bonds (distance) C4'-P energy: -59.002
bonds (distance) P-C4' energy: -70.944
flat angles C4'-P-C4' energy: -71.568
flat angles P-C4'-P energy: -50.894
tors. eta vs tors. theta energy: -68.125
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -896.047435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.047435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.593951 (E_RNA)
where:
Base-Base interactions energy: -599.881
where: short stacking energy: -265.267
Base-Backbone interact. energy: -2.101
local terms energy: -294.611544
where:
bonds (distance) C4'-P energy: -51.162
bonds (distance) P-C4' energy: -53.777
flat angles C4'-P-C4' energy: -71.477
flat angles P-C4'-P energy: -47.038
tors. eta vs tors. theta energy: -71.158
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -875.997693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.997693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.340425 (E_RNA)
where:
Base-Base interactions energy: -603.508
where: short stacking energy: -255.143
Base-Backbone interact. energy: 2.085
local terms energy: -274.917720
where:
bonds (distance) C4'-P energy: -47.502
bonds (distance) P-C4' energy: -65.751
flat angles C4'-P-C4' energy: -53.683
flat angles P-C4'-P energy: -44.651
tors. eta vs tors. theta energy: -63.330
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -821.071551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.071551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.613488 (E_RNA)
where:
Base-Base interactions energy: -545.333
where: short stacking energy: -229.003
Base-Backbone interact. energy: 0.982
local terms energy: -277.262307
where:
bonds (distance) C4'-P energy: -56.243
bonds (distance) P-C4' energy: -66.071
flat angles C4'-P-C4' energy: -56.017
flat angles P-C4'-P energy: -43.537
tors. eta vs tors. theta energy: -55.395
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -803.960749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.960749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.719543 (E_RNA)
where:
Base-Base interactions energy: -548.416
where: short stacking energy: -209.763
Base-Backbone interact. energy: -0.702
local terms energy: -255.601561
where:
bonds (distance) C4'-P energy: -59.836
bonds (distance) P-C4' energy: -50.109
flat angles C4'-P-C4' energy: -65.816
flat angles P-C4'-P energy: -36.483
tors. eta vs tors. theta energy: -43.357
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -734.353450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.353450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.092860 (E_RNA)
where:
Base-Base interactions energy: -499.305
where: short stacking energy: -208.321
Base-Backbone interact. energy: 1.221
local terms energy: -237.008687
where:
bonds (distance) C4'-P energy: -57.173
bonds (distance) P-C4' energy: -54.591
flat angles C4'-P-C4' energy: -53.808
flat angles P-C4'-P energy: -28.027
tors. eta vs tors. theta energy: -43.408
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -663.956420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.956420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.573838 (E_RNA)
where:
Base-Base interactions energy: -455.565
where: short stacking energy: -194.275
Base-Backbone interact. energy: 1.816
local terms energy: -210.824219
where:
bonds (distance) C4'-P energy: -38.392
bonds (distance) P-C4' energy: -47.398
flat angles C4'-P-C4' energy: -61.961
flat angles P-C4'-P energy: -31.890
tors. eta vs tors. theta energy: -31.184
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -663.984343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.984343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.531633 (E_RNA)
where:
Base-Base interactions energy: -442.235
where: short stacking energy: -174.757
Base-Backbone interact. energy: -1.183
local terms energy: -221.113426
where:
bonds (distance) C4'-P energy: -53.917
bonds (distance) P-C4' energy: -63.272
flat angles C4'-P-C4' energy: -53.536
flat angles P-C4'-P energy: -27.454
tors. eta vs tors. theta energy: -22.934
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1060.066573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.066573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.456897 (E_RNA)
where:
Base-Base interactions energy: -737.364
where: short stacking energy: -302.669
Base-Backbone interact. energy: -0.573
local terms energy: -323.518959
where:
bonds (distance) C4'-P energy: -63.413
bonds (distance) P-C4' energy: -71.736
flat angles C4'-P-C4' energy: -72.153
flat angles P-C4'-P energy: -49.838
tors. eta vs tors. theta energy: -66.379
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -997.605908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.605908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.140784 (E_RNA)
where:
Base-Base interactions energy: -695.135
where: short stacking energy: -293.880
Base-Backbone interact. energy: -2.580
local terms energy: -300.426410
where:
bonds (distance) C4'-P energy: -58.733
bonds (distance) P-C4' energy: -54.756
flat angles C4'-P-C4' energy: -68.292
flat angles P-C4'-P energy: -41.285
tors. eta vs tors. theta energy: -77.360
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -960.078116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.078116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.359508 (E_RNA)
where:
Base-Base interactions energy: -652.205
where: short stacking energy: -301.983
Base-Backbone interact. energy: 1.056
local terms energy: -309.210894
where:
bonds (distance) C4'-P energy: -59.054
bonds (distance) P-C4' energy: -69.984
flat angles C4'-P-C4' energy: -70.961
flat angles P-C4'-P energy: -37.631
tors. eta vs tors. theta energy: -71.581
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -918.206474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.206474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.443806 (E_RNA)
where:
Base-Base interactions energy: -624.252
where: short stacking energy: -269.566
Base-Backbone interact. energy: 3.555
local terms energy: -297.746953
where:
bonds (distance) C4'-P energy: -51.577
bonds (distance) P-C4' energy: -61.023
flat angles C4'-P-C4' energy: -66.508
flat angles P-C4'-P energy: -44.221
tors. eta vs tors. theta energy: -74.418
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -880.381905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.381905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.541819 (E_RNA)
where:
Base-Base interactions energy: -594.515
where: short stacking energy: -242.699
Base-Backbone interact. energy: 0.122
local terms energy: -290.149053
where:
bonds (distance) C4'-P energy: -60.133
bonds (distance) P-C4' energy: -67.667
flat angles C4'-P-C4' energy: -58.436
flat angles P-C4'-P energy: -39.397
tors. eta vs tors. theta energy: -64.516
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: 6, replica: 9
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -810.876493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.876493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.606466 (E_RNA)
where:
Base-Base interactions energy: -527.432
where: short stacking energy: -242.075
Base-Backbone interact. energy: -1.638
local terms energy: -282.536037
where:
bonds (distance) C4'-P energy: -54.709
bonds (distance) P-C4' energy: -55.689
flat angles C4'-P-C4' energy: -70.813
flat angles P-C4'-P energy: -38.678
tors. eta vs tors. theta energy: -62.647
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -769.592663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.592663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.260004 (E_RNA)
where:
Base-Base interactions energy: -514.297
where: short stacking energy: -220.173
Base-Backbone interact. energy: -1.011
local terms energy: -254.952398
where:
bonds (distance) C4'-P energy: -49.900
bonds (distance) P-C4' energy: -55.540
flat angles C4'-P-C4' energy: -55.374
flat angles P-C4'-P energy: -49.571
tors. eta vs tors. theta energy: -44.567
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: 8, replica: 3
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -715.107467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.107467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.982338 (E_RNA)
where:
Base-Base interactions energy: -474.156
where: short stacking energy: -201.959
Base-Backbone interact. energy: -0.423
local terms energy: -241.403312
where:
bonds (distance) C4'-P energy: -61.146
bonds (distance) P-C4' energy: -45.097
flat angles C4'-P-C4' energy: -51.903
flat angles P-C4'-P energy: -42.543
tors. eta vs tors. theta energy: -40.714
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -694.683774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.683774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.981180 (E_RNA)
where:
Base-Base interactions energy: -473.278
where: short stacking energy: -199.801
Base-Backbone interact. energy: -0.239
local terms energy: -221.464506
where:
bonds (distance) C4'-P energy: -49.357
bonds (distance) P-C4' energy: -64.582
flat angles C4'-P-C4' energy: -47.978
flat angles P-C4'-P energy: -37.833
tors. eta vs tors. theta energy: -21.715
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -684.197150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.197150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.996317 (E_RNA)
where:
Base-Base interactions energy: -460.361
where: short stacking energy: -194.048
Base-Backbone interact. energy: 4.575
local terms energy: -229.211193
where:
bonds (distance) C4'-P energy: -46.168
bonds (distance) P-C4' energy: -54.468
flat angles C4'-P-C4' energy: -56.194
flat angles P-C4'-P energy: -33.813
tors. eta vs tors. theta energy: -38.569
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1061.244455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.244455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.963870 (E_RNA)
where:
Base-Base interactions energy: -754.346
where: short stacking energy: -324.413
Base-Backbone interact. energy: 0.777
local terms energy: -308.393936
where:
bonds (distance) C4'-P energy: -65.065
bonds (distance) P-C4' energy: -59.750
flat angles C4'-P-C4' energy: -72.265
flat angles P-C4'-P energy: -44.115
tors. eta vs tors. theta energy: -67.198
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: 2, replica: 5
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1012.309400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.309400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.030405 (E_RNA)
where:
Base-Base interactions energy: -703.300
where: short stacking energy: -295.135
Base-Backbone interact. energy: -2.475
local terms energy: -307.256158
where:
bonds (distance) C4'-P energy: -59.094
bonds (distance) P-C4' energy: -60.021
flat angles C4'-P-C4' energy: -75.026
flat angles P-C4'-P energy: -38.340
tors. eta vs tors. theta energy: -74.775
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -967.996796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.996796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.186256 (E_RNA)
where:
Base-Base interactions energy: -656.610
where: short stacking energy: -306.349
Base-Backbone interact. energy: -0.955
local terms energy: -310.621929
where:
bonds (distance) C4'-P energy: -49.647
bonds (distance) P-C4' energy: -68.269
flat angles C4'-P-C4' energy: -65.770
flat angles P-C4'-P energy: -47.724
tors. eta vs tors. theta energy: -79.212
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -913.299883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.299883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.549476 (E_RNA)
where:
Base-Base interactions energy: -612.520
where: short stacking energy: -260.662
Base-Backbone interact. energy: -0.633
local terms energy: -303.396043
where:
bonds (distance) C4'-P energy: -62.486
bonds (distance) P-C4' energy: -60.124
flat angles C4'-P-C4' energy: -70.882
flat angles P-C4'-P energy: -39.930
tors. eta vs tors. theta energy: -69.974
Dist. restrs. and SS energy: 3.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -846.162709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.162709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.356095 (E_RNA)
where:
Base-Base interactions energy: -582.517
where: short stacking energy: -261.101
Base-Backbone interact. energy: -2.263
local terms energy: -261.576206
where:
bonds (distance) C4'-P energy: -51.904
bonds (distance) P-C4' energy: -54.702
flat angles C4'-P-C4' energy: -57.415
flat angles P-C4'-P energy: -35.886
tors. eta vs tors. theta energy: -61.669
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -865.571210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.571210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.255503 (E_RNA)
where:
Base-Base interactions energy: -588.497
where: short stacking energy: -268.349
Base-Backbone interact. energy: 1.167
local terms energy: -278.925429
where:
bonds (distance) C4'-P energy: -51.930
bonds (distance) P-C4' energy: -53.302
flat angles C4'-P-C4' energy: -64.186
flat angles P-C4'-P energy: -34.925
tors. eta vs tors. theta energy: -74.583
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -795.668705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.668705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.212329 (E_RNA)
where:
Base-Base interactions energy: -555.720
where: short stacking energy: -237.094
Base-Backbone interact. energy: 1.699
local terms energy: -244.192160
where:
bonds (distance) C4'-P energy: -53.131
bonds (distance) P-C4' energy: -47.294
flat angles C4'-P-C4' energy: -61.282
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -56.084
Dist. restrs. and SS energy: 2.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -742.692087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.692087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.411766 (E_RNA)
where:
Base-Base interactions energy: -482.175
where: short stacking energy: -194.065
Base-Backbone interact. energy: -1.344
local terms energy: -259.892958
where:
bonds (distance) C4'-P energy: -47.316
bonds (distance) P-C4' energy: -65.072
flat angles C4'-P-C4' energy: -62.465
flat angles P-C4'-P energy: -43.169
tors. eta vs tors. theta energy: -41.870
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: 10
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -695.077635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.077635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.424165 (E_RNA)
where:
Base-Base interactions energy: -453.330
where: short stacking energy: -194.787
Base-Backbone interact. energy: 3.791
local terms energy: -245.884945
where:
bonds (distance) C4'-P energy: -65.963
bonds (distance) P-C4' energy: -49.515
flat angles C4'-P-C4' energy: -52.165
flat angles P-C4'-P energy: -39.728
tors. eta vs tors. theta energy: -38.514
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -680.714832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.714832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.815329 (E_RNA)
where:
Base-Base interactions energy: -450.676
where: short stacking energy: -191.325
Base-Backbone interact. energy: -0.469
local terms energy: -229.670174
where:
bonds (distance) C4'-P energy: -44.063
bonds (distance) P-C4' energy: -58.340
flat angles C4'-P-C4' energy: -58.980
flat angles P-C4'-P energy: -27.516
tors. eta vs tors. theta energy: -40.772
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1059.778886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.778886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.552432 (E_RNA)
where:
Base-Base interactions energy: -735.050
where: short stacking energy: -311.966
Base-Backbone interact. energy: -2.582
local terms energy: -322.919950
where:
bonds (distance) C4'-P energy: -61.371
bonds (distance) P-C4' energy: -65.754
flat angles C4'-P-C4' energy: -69.144
flat angles P-C4'-P energy: -49.184
tors. eta vs tors. theta energy: -77.467
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1018.907346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.907346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.123400 (E_RNA)
where:
Base-Base interactions energy: -698.799
where: short stacking energy: -307.343
Base-Backbone interact. energy: 1.953
local terms energy: -322.277234
where:
bonds (distance) C4'-P energy: -60.142
bonds (distance) P-C4' energy: -62.669
flat angles C4'-P-C4' energy: -70.459
flat angles P-C4'-P energy: -43.734
tors. eta vs tors. theta energy: -85.274
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -950.648768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.648768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.913688 (E_RNA)
where:
Base-Base interactions energy: -643.880
where: short stacking energy: -290.773
Base-Backbone interact. energy: -1.592
local terms energy: -307.440847
where:
bonds (distance) C4'-P energy: -59.533
bonds (distance) P-C4' energy: -62.016
flat angles C4'-P-C4' energy: -64.100
flat angles P-C4'-P energy: -46.815
tors. eta vs tors. theta energy: -74.977
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -919.391195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.391195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.645507 (E_RNA)
where:
Base-Base interactions energy: -643.659
where: short stacking energy: -289.879
Base-Backbone interact. energy: 5.798
local terms energy: -281.785309
where:
bonds (distance) C4'-P energy: -47.167
bonds (distance) P-C4' energy: -57.081
flat angles C4'-P-C4' energy: -67.180
flat angles P-C4'-P energy: -38.690
tors. eta vs tors. theta energy: -71.668
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -845.383491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.383491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.686337 (E_RNA)
where:
Base-Base interactions energy: -570.951
where: short stacking energy: -247.878
Base-Backbone interact. energy: -1.662
local terms energy: -274.073211
where:
bonds (distance) C4'-P energy: -60.609
bonds (distance) P-C4' energy: -59.725
flat angles C4'-P-C4' energy: -64.463
flat angles P-C4'-P energy: -35.902
tors. eta vs tors. theta energy: -53.375
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -843.779305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.779305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.942182 (E_RNA)
where:
Base-Base interactions energy: -576.628
where: short stacking energy: -241.505
Base-Backbone interact. energy: 0.607
local terms energy: -268.921537
where:
bonds (distance) C4'-P energy: -52.845
bonds (distance) P-C4' energy: -58.172
flat angles C4'-P-C4' energy: -57.072
flat angles P-C4'-P energy: -40.247
tors. eta vs tors. theta energy: -60.586
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -786.537309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.537309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.715068 (E_RNA)
where:
Base-Base interactions energy: -540.860
where: short stacking energy: -219.137
Base-Backbone interact. energy: -1.789
local terms energy: -245.066256
where:
bonds (distance) C4'-P energy: -46.856
bonds (distance) P-C4' energy: -60.962
flat angles C4'-P-C4' energy: -54.407
flat angles P-C4'-P energy: -30.011
tors. eta vs tors. theta energy: -52.830
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: 8, replica: 3
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -695.359894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.359894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.320702 (E_RNA)
where:
Base-Base interactions energy: -450.325
where: short stacking energy: -183.154
Base-Backbone interact. energy: 0.259
local terms energy: -246.254268
where:
bonds (distance) C4'-P energy: -51.743
bonds (distance) P-C4' energy: -69.869
flat angles C4'-P-C4' energy: -56.473
flat angles P-C4'-P energy: -34.021
tors. eta vs tors. theta energy: -34.147
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -683.420248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.420248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.207294 (E_RNA)
where:
Base-Base interactions energy: -447.409
where: short stacking energy: -194.191
Base-Backbone interact. energy: -1.111
local terms energy: -235.686838
where:
bonds (distance) C4'-P energy: -50.697
bonds (distance) P-C4' energy: -58.223
flat angles C4'-P-C4' energy: -58.110
flat angles P-C4'-P energy: -36.913
tors. eta vs tors. theta energy: -31.744
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -696.231871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.231871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.902492 (E_RNA)
where:
Base-Base interactions energy: -474.890
where: short stacking energy: -200.731
Base-Backbone interact. energy: 0.318
local terms energy: -222.330764
where:
bonds (distance) C4'-P energy: -55.126
bonds (distance) P-C4' energy: -33.811
flat angles C4'-P-C4' energy: -53.712
flat angles P-C4'-P energy: -32.429
tors. eta vs tors. theta energy: -47.253
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1052.792768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.792768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.239406 (E_RNA)
where:
Base-Base interactions energy: -729.351
where: short stacking energy: -299.543
Base-Backbone interact. energy: 1.916
local terms energy: -325.804440
where:
bonds (distance) C4'-P energy: -72.696
bonds (distance) P-C4' energy: -67.751
flat angles C4'-P-C4' energy: -64.310
flat angles P-C4'-P energy: -41.071
tors. eta vs tors. theta energy: -79.976
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: 5
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -994.923780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.923780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.193831 (E_RNA)
where:
Base-Base interactions energy: -678.060
where: short stacking energy: -285.591
Base-Backbone interact. energy: 0.189
local terms energy: -317.323164
where:
bonds (distance) C4'-P energy: -65.717
bonds (distance) P-C4' energy: -64.637
flat angles C4'-P-C4' energy: -63.676
flat angles P-C4'-P energy: -41.814
tors. eta vs tors. theta energy: -81.478
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -958.563181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.563181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.996224 (E_RNA)
where:
Base-Base interactions energy: -647.937
where: short stacking energy: -270.778
Base-Backbone interact. energy: -1.864
local terms energy: -309.195537
where:
bonds (distance) C4'-P energy: -60.081
bonds (distance) P-C4' energy: -74.436
flat angles C4'-P-C4' energy: -69.782
flat angles P-C4'-P energy: -46.701
tors. eta vs tors. theta energy: -58.196
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -922.095218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.095218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.438016 (E_RNA)
where:
Base-Base interactions energy: -635.510
where: short stacking energy: -288.824
Base-Backbone interact. energy: -1.195
local terms energy: -285.732477
where:
bonds (distance) C4'-P energy: -59.154
bonds (distance) P-C4' energy: -58.606
flat angles C4'-P-C4' energy: -59.246
flat angles P-C4'-P energy: -43.313
tors. eta vs tors. theta energy: -65.414
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -876.184900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.184900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.442189 (E_RNA)
where:
Base-Base interactions energy: -608.826
where: short stacking energy: -249.256
Base-Backbone interact. energy: -0.963
local terms energy: -266.653571
where:
bonds (distance) C4'-P energy: -51.873
bonds (distance) P-C4' energy: -61.387
flat angles C4'-P-C4' energy: -55.675
flat angles P-C4'-P energy: -36.023
tors. eta vs tors. theta energy: -61.695
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: 6, replica: 9
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -804.272833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.272833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.396908 (E_RNA)
where:
Base-Base interactions energy: -543.601
where: short stacking energy: -229.171
Base-Backbone interact. energy: 1.409
local terms energy: -262.204691
where:
bonds (distance) C4'-P energy: -59.215
bonds (distance) P-C4' energy: -50.642
flat angles C4'-P-C4' energy: -60.262
flat angles P-C4'-P energy: -40.356
tors. eta vs tors. theta energy: -51.730
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -788.815070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.815070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.341004 (E_RNA)
where:
Base-Base interactions energy: -527.818
where: short stacking energy: -221.139
Base-Backbone interact. energy: -0.122
local terms energy: -261.400682
where:
bonds (distance) C4'-P energy: -57.120
bonds (distance) P-C4' energy: -58.525
flat angles C4'-P-C4' energy: -49.444
flat angles P-C4'-P energy: -44.353
tors. eta vs tors. theta energy: -51.959
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -729.040126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.040126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.059018 (E_RNA)
where:
Base-Base interactions energy: -493.676
where: short stacking energy: -205.887
Base-Backbone interact. energy: -1.251
local terms energy: -235.132368
where:
bonds (distance) C4'-P energy: -46.600
bonds (distance) P-C4' energy: -56.689
flat angles C4'-P-C4' energy: -59.952
flat angles P-C4'-P energy: -29.984
tors. eta vs tors. theta energy: -41.908
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -717.400742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.400742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.372820 (E_RNA)
where:
Base-Base interactions energy: -494.304
where: short stacking energy: -198.084
Base-Backbone interact. energy: 5.930
local terms energy: -229.998858
where:
bonds (distance) C4'-P energy: -52.881
bonds (distance) P-C4' energy: -55.790
flat angles C4'-P-C4' energy: -48.760
flat angles P-C4'-P energy: -39.077
tors. eta vs tors. theta energy: -33.491
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -671.064349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.064349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.252149 (E_RNA)
where:
Base-Base interactions energy: -460.479
where: short stacking energy: -185.789
Base-Backbone interact. energy: -1.179
local terms energy: -209.593752
where:
bonds (distance) C4'-P energy: -54.848
bonds (distance) P-C4' energy: -55.804
flat angles C4'-P-C4' energy: -42.107
flat angles P-C4'-P energy: -17.541
tors. eta vs tors. theta energy: -39.295
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1095.821441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.821441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.143390 (E_RNA)
where:
Base-Base interactions energy: -748.479
where: short stacking energy: -309.824
Base-Backbone interact. energy: -0.670
local terms energy: -347.994157
where:
bonds (distance) C4'-P energy: -66.020
bonds (distance) P-C4' energy: -68.127
flat angles C4'-P-C4' energy: -77.539
flat angles P-C4'-P energy: -52.851
tors. eta vs tors. theta energy: -83.457
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1006.995641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.995641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.218299 (E_RNA)
where:
Base-Base interactions energy: -706.010
where: short stacking energy: -302.432
Base-Backbone interact. energy: -1.643
local terms energy: -299.565058
where:
bonds (distance) C4'-P energy: -54.709
bonds (distance) P-C4' energy: -61.752
flat angles C4'-P-C4' energy: -63.644
flat angles P-C4'-P energy: -38.531
tors. eta vs tors. theta energy: -80.929
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -942.983727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.983727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.374634 (E_RNA)
where:
Base-Base interactions energy: -639.264
where: short stacking energy: -279.709
Base-Backbone interact. energy: -1.883
local terms energy: -302.228275
where:
bonds (distance) C4'-P energy: -68.314
bonds (distance) P-C4' energy: -70.420
flat angles C4'-P-C4' energy: -60.414
flat angles P-C4'-P energy: -35.875
tors. eta vs tors. theta energy: -67.204
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -917.404346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.404346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.110877 (E_RNA)
where:
Base-Base interactions energy: -614.218
where: short stacking energy: -277.126
Base-Backbone interact. energy: -1.130
local terms energy: -302.763532
where:
bonds (distance) C4'-P energy: -53.347
bonds (distance) P-C4' energy: -63.755
flat angles C4'-P-C4' energy: -66.430
flat angles P-C4'-P energy: -43.295
tors. eta vs tors. theta energy: -75.938
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -874.259622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.259622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.483161 (E_RNA)
where:
Base-Base interactions energy: -589.050
where: short stacking energy: -265.521
Base-Backbone interact. energy: -0.377
local terms energy: -285.056023
where:
bonds (distance) C4'-P energy: -56.318
bonds (distance) P-C4' energy: -53.579
flat angles C4'-P-C4' energy: -70.003
flat angles P-C4'-P energy: -44.459
tors. eta vs tors. theta energy: -60.698
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -831.749229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.749229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.206346 (E_RNA)
where:
Base-Base interactions energy: -543.673
where: short stacking energy: -238.696
Base-Backbone interact. energy: -0.162
local terms energy: -288.370853
where:
bonds (distance) C4'-P energy: -53.525
bonds (distance) P-C4' energy: -64.253
flat angles C4'-P-C4' energy: -66.627
flat angles P-C4'-P energy: -43.848
tors. eta vs tors. theta energy: -60.119
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -766.284992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.753736 (E_RNA)
where:
Base-Base interactions energy: -528.704
where: short stacking energy: -232.660
Base-Backbone interact. energy: 1.365
local terms energy: -239.415263
where:
bonds (distance) C4'-P energy: -48.655
bonds (distance) P-C4' energy: -56.266
flat angles C4'-P-C4' energy: -55.072
flat angles P-C4'-P energy: -40.297
tors. eta vs tors. theta energy: -39.125
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -734.909732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.909732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.411469 (E_RNA)
where:
Base-Base interactions energy: -499.094
where: short stacking energy: -209.099
Base-Backbone interact. energy: 2.160
local terms energy: -238.477773
where:
bonds (distance) C4'-P energy: -48.788
bonds (distance) P-C4' energy: -57.817
flat angles C4'-P-C4' energy: -53.220
flat angles P-C4'-P energy: -31.393
tors. eta vs tors. theta energy: -47.259
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -678.366880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.366880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.062850 (E_RNA)
where:
Base-Base interactions energy: -447.075
where: short stacking energy: -196.564
Base-Backbone interact. energy: 0.690
local terms energy: -232.678152
where:
bonds (distance) C4'-P energy: -51.456
bonds (distance) P-C4' energy: -59.962
flat angles C4'-P-C4' energy: -50.721
flat angles P-C4'-P energy: -35.727
tors. eta vs tors. theta energy: -34.812
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -667.554061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.554061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.787052 (E_RNA)
where:
Base-Base interactions energy: -469.280
where: short stacking energy: -202.569
Base-Backbone interact. energy: 1.010
local terms energy: -200.517275
where:
bonds (distance) C4'-P energy: -47.021
bonds (distance) P-C4' energy: -49.577
flat angles C4'-P-C4' energy: -50.400
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -32.477
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1059.756002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.756002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.472415 (E_RNA)
where:
Base-Base interactions energy: -744.965
where: short stacking energy: -305.545
Base-Backbone interact. energy: -0.685
local terms energy: -315.822430
where:
bonds (distance) C4'-P energy: -72.285
bonds (distance) P-C4' energy: -51.937
flat angles C4'-P-C4' energy: -75.370
flat angles P-C4'-P energy: -45.348
tors. eta vs tors. theta energy: -70.882
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1010.978657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.978657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.142273 (E_RNA)
where:
Base-Base interactions energy: -700.389
where: short stacking energy: -299.618
Base-Backbone interact. energy: 0.521
local terms energy: -311.274249
where:
bonds (distance) C4'-P energy: -51.716
bonds (distance) P-C4' energy: -65.355
flat angles C4'-P-C4' energy: -63.961
flat angles P-C4'-P energy: -55.314
tors. eta vs tors. theta energy: -74.928
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -998.633348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.633348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.696690 (E_RNA)
where:
Base-Base interactions energy: -687.911
where: short stacking energy: -296.717
Base-Backbone interact. energy: -0.825
local terms energy: -312.960744
where:
bonds (distance) C4'-P energy: -64.474
bonds (distance) P-C4' energy: -63.887
flat angles C4'-P-C4' energy: -71.409
flat angles P-C4'-P energy: -44.836
tors. eta vs tors. theta energy: -68.355
Dist. restrs. and SS energy: 3.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -886.577964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.577964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.143246 (E_RNA)
where:
Base-Base interactions energy: -611.059
where: short stacking energy: -263.853
Base-Backbone interact. energy: -1.569
local terms energy: -274.514732
where:
bonds (distance) C4'-P energy: -43.392
bonds (distance) P-C4' energy: -59.564
flat angles C4'-P-C4' energy: -68.389
flat angles P-C4'-P energy: -36.875
tors. eta vs tors. theta energy: -66.294
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -895.654325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.654325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.205987 (E_RNA)
where:
Base-Base interactions energy: -613.648
where: short stacking energy: -266.616
Base-Backbone interact. energy: -1.075
local terms energy: -281.483166
where:
bonds (distance) C4'-P energy: -44.023
bonds (distance) P-C4' energy: -62.141
flat angles C4'-P-C4' energy: -60.715
flat angles P-C4'-P energy: -39.221
tors. eta vs tors. theta energy: -75.383
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -824.960855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.960855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.524988 (E_RNA)
where:
Base-Base interactions energy: -540.453
where: short stacking energy: -226.388
Base-Backbone interact. energy: -1.077
local terms energy: -283.994427
where:
bonds (distance) C4'-P energy: -59.978
bonds (distance) P-C4' energy: -69.316
flat angles C4'-P-C4' energy: -59.979
flat angles P-C4'-P energy: -36.128
tors. eta vs tors. theta energy: -58.593
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -755.448638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.448638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.287012 (E_RNA)
where:
Base-Base interactions energy: -499.682
where: short stacking energy: -222.212
Base-Backbone interact. energy: -1.514
local terms energy: -255.090798
where:
bonds (distance) C4'-P energy: -57.223
bonds (distance) P-C4' energy: -54.323
flat angles C4'-P-C4' energy: -60.476
flat angles P-C4'-P energy: -35.391
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -739.875086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.875086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.553930 (E_RNA)
where:
Base-Base interactions energy: -487.047
where: short stacking energy: -206.477
Base-Backbone interact. energy: 2.324
local terms energy: -255.830763
where:
bonds (distance) C4'-P energy: -56.179
bonds (distance) P-C4' energy: -63.141
flat angles C4'-P-C4' energy: -62.213
flat angles P-C4'-P energy: -29.934
tors. eta vs tors. theta energy: -44.364
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: 8
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -666.435693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.435693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.414628 (E_RNA)
where:
Base-Base interactions energy: -444.266
where: short stacking energy: -179.648
Base-Backbone interact. energy: 5.409
local terms energy: -228.557846
where:
bonds (distance) C4'-P energy: -54.337
bonds (distance) P-C4' energy: -60.671
flat angles C4'-P-C4' energy: -62.485
flat angles P-C4'-P energy: -31.650
tors. eta vs tors. theta energy: -19.415
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -659.377767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.377767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.578465 (E_RNA)
where:
Base-Base interactions energy: -445.472
where: short stacking energy: -196.704
Base-Backbone interact. energy: -0.431
local terms energy: -213.675621
where:
bonds (distance) C4'-P energy: -52.416
bonds (distance) P-C4' energy: -37.637
flat angles C4'-P-C4' energy: -52.793
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -45.963
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1050.426889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.426889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.282721 (E_RNA)
where:
Base-Base interactions energy: -733.280
where: short stacking energy: -311.836
Base-Backbone interact. energy: 1.371
local terms energy: -319.374086
where:
bonds (distance) C4'-P energy: -62.125
bonds (distance) P-C4' energy: -61.783
flat angles C4'-P-C4' energy: -70.169
flat angles P-C4'-P energy: -50.835
tors. eta vs tors. theta energy: -74.463
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -997.241968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.241968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.338499 (E_RNA)
where:
Base-Base interactions energy: -689.231
where: short stacking energy: -283.873
Base-Backbone interact. energy: -0.025
local terms energy: -308.082832
where:
bonds (distance) C4'-P energy: -57.697
bonds (distance) P-C4' energy: -62.188
flat angles C4'-P-C4' energy: -66.405
flat angles P-C4'-P energy: -45.031
tors. eta vs tors. theta energy: -76.761
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -996.953997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.953997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.017633 (E_RNA)
where:
Base-Base interactions energy: -679.145
where: short stacking energy: -296.397
Base-Backbone interact. energy: -0.185
local terms energy: -317.687942
where:
bonds (distance) C4'-P energy: -65.762
bonds (distance) P-C4' energy: -61.290
flat angles C4'-P-C4' energy: -77.401
flat angles P-C4'-P energy: -44.545
tors. eta vs tors. theta energy: -68.690
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -925.133943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.133943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.501974 (E_RNA)
where:
Base-Base interactions energy: -625.454
where: short stacking energy: -276.853
Base-Backbone interact. energy: 1.420
local terms energy: -301.467504
where:
bonds (distance) C4'-P energy: -64.289
bonds (distance) P-C4' energy: -55.605
flat angles C4'-P-C4' energy: -64.518
flat angles P-C4'-P energy: -42.336
tors. eta vs tors. theta energy: -74.719
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -899.273173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.273173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.521884 (E_RNA)
where:
Base-Base interactions energy: -609.527
where: short stacking energy: -274.667
Base-Backbone interact. energy: -1.189
local terms energy: -288.806105
where:
bonds (distance) C4'-P energy: -56.468
bonds (distance) P-C4' energy: -55.340
flat angles C4'-P-C4' energy: -62.653
flat angles P-C4'-P energy: -47.960
tors. eta vs tors. theta energy: -66.384
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -822.211562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.211562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.444653 (E_RNA)
where:
Base-Base interactions energy: -548.794
where: short stacking energy: -230.472
Base-Backbone interact. energy: -1.428
local terms energy: -272.222934
where:
bonds (distance) C4'-P energy: -67.489
bonds (distance) P-C4' energy: -64.047
flat angles C4'-P-C4' energy: -55.882
flat angles P-C4'-P energy: -31.884
tors. eta vs tors. theta energy: -52.921
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -738.210288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.210288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.872248 (E_RNA)
where:
Base-Base interactions energy: -486.084
where: short stacking energy: -219.523
Base-Backbone interact. energy: 0.561
local terms energy: -253.348662
where:
bonds (distance) C4'-P energy: -63.840
bonds (distance) P-C4' energy: -56.679
flat angles C4'-P-C4' energy: -53.604
flat angles P-C4'-P energy: -39.183
tors. eta vs tors. theta energy: -40.042
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -753.570492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.570492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.278630 (E_RNA)
where:
Base-Base interactions energy: -508.805
where: short stacking energy: -225.180
Base-Backbone interact. energy: -1.043
local terms energy: -244.430722
where:
bonds (distance) C4'-P energy: -53.020
bonds (distance) P-C4' energy: -41.189
flat angles C4'-P-C4' energy: -66.529
flat angles P-C4'-P energy: -36.074
tors. eta vs tors. theta energy: -47.619
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -682.402457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.402457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.969994 (E_RNA)
where:
Base-Base interactions energy: -466.126
where: short stacking energy: -206.767
Base-Backbone interact. energy: 1.539
local terms energy: -218.383142
where:
bonds (distance) C4'-P energy: -53.767
bonds (distance) P-C4' energy: -49.914
flat angles C4'-P-C4' energy: -52.220
flat angles P-C4'-P energy: -31.953
tors. eta vs tors. theta energy: -30.529
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -651.095601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.095601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.961615 (E_RNA)
where:
Base-Base interactions energy: -430.821
where: short stacking energy: -185.403
Base-Backbone interact. energy: 0.128
local terms energy: -221.269049
where:
bonds (distance) C4'-P energy: -42.663
bonds (distance) P-C4' energy: -50.616
flat angles C4'-P-C4' energy: -51.650
flat angles P-C4'-P energy: -44.545
tors. eta vs tors. theta energy: -31.795
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1054.650521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.650521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.438390 (E_RNA)
where:
Base-Base interactions energy: -715.285
where: short stacking energy: -303.862
Base-Backbone interact. energy: -3.981
local terms energy: -337.173062
where:
bonds (distance) C4'-P energy: -58.771
bonds (distance) P-C4' energy: -70.884
flat angles C4'-P-C4' energy: -77.689
flat angles P-C4'-P energy: -52.801
tors. eta vs tors. theta energy: -77.028
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1018.083528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.083528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.319698 (E_RNA)
where:
Base-Base interactions energy: -696.854
where: short stacking energy: -300.223
Base-Backbone interact. energy: 4.942
local terms energy: -326.407734
where:
bonds (distance) C4'-P energy: -59.422
bonds (distance) P-C4' energy: -69.636
flat angles C4'-P-C4' energy: -74.335
flat angles P-C4'-P energy: -45.317
tors. eta vs tors. theta energy: -77.698
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1011.862036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.862036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.451285 (E_RNA)
where:
Base-Base interactions energy: -712.343
where: short stacking energy: -300.045
Base-Backbone interact. energy: -2.446
local terms energy: -297.662399
where:
bonds (distance) C4'-P energy: -60.653
bonds (distance) P-C4' energy: -65.250
flat angles C4'-P-C4' energy: -58.485
flat angles P-C4'-P energy: -38.030
tors. eta vs tors. theta energy: -75.244
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -934.083974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.083974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.211988 (E_RNA)
where:
Base-Base interactions energy: -630.182
where: short stacking energy: -277.950
Base-Backbone interact. energy: 4.108
local terms energy: -312.137365
where:
bonds (distance) C4'-P energy: -66.597
bonds (distance) P-C4' energy: -72.694
flat angles C4'-P-C4' energy: -62.368
flat angles P-C4'-P energy: -38.708
tors. eta vs tors. theta energy: -71.770
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: 5, replica: 1
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -885.065671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.065671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.451633 (E_RNA)
where:
Base-Base interactions energy: -601.239
where: short stacking energy: -263.015
Base-Backbone interact. energy: -0.658
local terms energy: -283.554443
where:
bonds (distance) C4'-P energy: -48.983
bonds (distance) P-C4' energy: -51.282
flat angles C4'-P-C4' energy: -73.122
flat angles P-C4'-P energy: -40.018
tors. eta vs tors. theta energy: -70.151
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -796.247053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.247053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.030840 (E_RNA)
where:
Base-Base interactions energy: -545.823
where: short stacking energy: -228.121
Base-Backbone interact. energy: -1.741
local terms energy: -249.467415
where:
bonds (distance) C4'-P energy: -52.451
bonds (distance) P-C4' energy: -62.916
flat angles C4'-P-C4' energy: -52.830
flat angles P-C4'-P energy: -31.871
tors. eta vs tors. theta energy: -49.400
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -731.752131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.752131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.648609 (E_RNA)
where:
Base-Base interactions energy: -497.219
where: short stacking energy: -222.556
Base-Backbone interact. energy: -0.098
local terms energy: -235.331164
where:
bonds (distance) C4'-P energy: -49.500
bonds (distance) P-C4' energy: -49.416
flat angles C4'-P-C4' energy: -56.367
flat angles P-C4'-P energy: -44.738
tors. eta vs tors. theta energy: -35.310
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -731.172473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.172473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.095903 (E_RNA)
where:
Base-Base interactions energy: -473.697
where: short stacking energy: -196.991
Base-Backbone interact. energy: -1.160
local terms energy: -257.238835
where:
bonds (distance) C4'-P energy: -54.026
bonds (distance) P-C4' energy: -56.245
flat angles C4'-P-C4' energy: -57.390
flat angles P-C4'-P energy: -38.325
tors. eta vs tors. theta energy: -51.252
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -666.849279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.849279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.151212 (E_RNA)
where:
Base-Base interactions energy: -430.515
where: short stacking energy: -194.818
Base-Backbone interact. energy: -0.147
local terms energy: -236.489653
where:
bonds (distance) C4'-P energy: -51.975
bonds (distance) P-C4' energy: -54.253
flat angles C4'-P-C4' energy: -49.121
flat angles P-C4'-P energy: -43.806
tors. eta vs tors. theta energy: -37.335
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -685.300022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.300022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.827760 (E_RNA)
where:
Base-Base interactions energy: -471.783
where: short stacking energy: -211.117
Base-Backbone interact. energy: 1.995
local terms energy: -216.039417
where:
bonds (distance) C4'-P energy: -46.528
bonds (distance) P-C4' energy: -60.297
flat angles C4'-P-C4' energy: -38.905
flat angles P-C4'-P energy: -29.842
tors. eta vs tors. theta energy: -40.467
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1061.223538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.223538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.593129 (E_RNA)
where:
Base-Base interactions energy: -741.106
where: short stacking energy: -311.252
Base-Backbone interact. energy: -0.614
local terms energy: -320.872731
where:
bonds (distance) C4'-P energy: -66.301
bonds (distance) P-C4' energy: -61.795
flat angles C4'-P-C4' energy: -70.270
flat angles P-C4'-P energy: -46.362
tors. eta vs tors. theta energy: -76.144
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: 2, replica: 7
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1013.642144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.642144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.576531 (E_RNA)
where:
Base-Base interactions energy: -696.438
where: short stacking energy: -297.561
Base-Backbone interact. energy: -1.525
local terms energy: -318.613700
where:
bonds (distance) C4'-P energy: -67.585
bonds (distance) P-C4' energy: -62.390
flat angles C4'-P-C4' energy: -70.907
flat angles P-C4'-P energy: -37.339
tors. eta vs tors. theta energy: -80.393
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1018.874710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.874710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.701010 (E_RNA)
where:
Base-Base interactions energy: -691.279
where: short stacking energy: -301.932
Base-Backbone interact. energy: 1.423
local terms energy: -329.844870
where:
bonds (distance) C4'-P energy: -63.267
bonds (distance) P-C4' energy: -72.983
flat angles C4'-P-C4' energy: -63.209
flat angles P-C4'-P energy: -49.805
tors. eta vs tors. theta energy: -80.582
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -954.953627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.953627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.205881 (E_RNA)
where:
Base-Base interactions energy: -654.093
where: short stacking energy: -267.272
Base-Backbone interact. energy: -1.756
local terms energy: -302.356242
where:
bonds (distance) C4'-P energy: -65.620
bonds (distance) P-C4' energy: -67.267
flat angles C4'-P-C4' energy: -66.905
flat angles P-C4'-P energy: -38.091
tors. eta vs tors. theta energy: -64.473
Dist. restrs. and SS energy: 3.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -902.605419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.605419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.269388 (E_RNA)
where:
Base-Base interactions energy: -627.733
where: short stacking energy: -261.982
Base-Backbone interact. energy: 3.012
local terms energy: -278.547994
where:
bonds (distance) C4'-P energy: -45.880
bonds (distance) P-C4' energy: -65.794
flat angles C4'-P-C4' energy: -62.922
flat angles P-C4'-P energy: -41.873
tors. eta vs tors. theta energy: -62.079
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -836.464160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.464160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.131752 (E_RNA)
where:
Base-Base interactions energy: -589.441
where: short stacking energy: -258.560
Base-Backbone interact. energy: -1.444
local terms energy: -246.246194
where:
bonds (distance) C4'-P energy: -41.868
bonds (distance) P-C4' energy: -56.488
flat angles C4'-P-C4' energy: -57.750
flat angles P-C4'-P energy: -34.731
tors. eta vs tors. theta energy: -55.410
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: 7, replica: 3
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -744.968706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.968706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.847009 (E_RNA)
where:
Base-Base interactions energy: -486.704
where: short stacking energy: -221.862
Base-Backbone interact. energy: 3.153
local terms energy: -262.296388
where:
bonds (distance) C4'-P energy: -61.890
bonds (distance) P-C4' energy: -54.002
flat angles C4'-P-C4' energy: -52.616
flat angles P-C4'-P energy: -44.687
tors. eta vs tors. theta energy: -49.101
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -752.833064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.833064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.364778 (E_RNA)
where:
Base-Base interactions energy: -496.618
where: short stacking energy: -207.002
Base-Backbone interact. energy: -0.695
local terms energy: -256.051627
where:
bonds (distance) C4'-P energy: -47.074
bonds (distance) P-C4' energy: -58.086
flat angles C4'-P-C4' energy: -65.609
flat angles P-C4'-P energy: -32.912
tors. eta vs tors. theta energy: -52.370
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -681.888862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.888862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.940588 (E_RNA)
where:
Base-Base interactions energy: -458.886
where: short stacking energy: -204.265
Base-Backbone interact. energy: 5.497
local terms energy: -229.551501
where:
bonds (distance) C4'-P energy: -53.069
bonds (distance) P-C4' energy: -60.370
flat angles C4'-P-C4' energy: -44.226
flat angles P-C4'-P energy: -37.611
tors. eta vs tors. theta energy: -34.276
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -691.595999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.595999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.759185 (E_RNA)
where:
Base-Base interactions energy: -470.507
where: short stacking energy: -187.763
Base-Backbone interact. energy: -0.635
local terms energy: -220.616687
where:
bonds (distance) C4'-P energy: -47.091
bonds (distance) P-C4' energy: -49.687
flat angles C4'-P-C4' energy: -63.882
flat angles P-C4'-P energy: -40.501
tors. eta vs tors. theta energy: -19.456
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1056.951060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.951060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.684656 (E_RNA)
where:
Base-Base interactions energy: -729.252
where: short stacking energy: -311.781
Base-Backbone interact. energy: 2.622
local terms energy: -334.054881
where:
bonds (distance) C4'-P energy: -68.074
bonds (distance) P-C4' energy: -66.790
flat angles C4'-P-C4' energy: -71.749
flat angles P-C4'-P energy: -52.019
tors. eta vs tors. theta energy: -75.423
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: 2, replica: 7
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1005.969144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.969144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.455677 (E_RNA)
where:
Base-Base interactions energy: -698.744
where: short stacking energy: -295.949
Base-Backbone interact. energy: -1.818
local terms energy: -305.894066
where:
bonds (distance) C4'-P energy: -48.323
bonds (distance) P-C4' energy: -65.514
flat angles C4'-P-C4' energy: -74.875
flat angles P-C4'-P energy: -39.024
tors. eta vs tors. theta energy: -78.158
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -977.908092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.908092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.290404 (E_RNA)
where:
Base-Base interactions energy: -660.397
where: short stacking energy: -288.758
Base-Backbone interact. energy: -1.877
local terms energy: -316.016714
where:
bonds (distance) C4'-P energy: -55.347
bonds (distance) P-C4' energy: -56.583
flat angles C4'-P-C4' energy: -72.829
flat angles P-C4'-P energy: -49.509
tors. eta vs tors. theta energy: -81.749
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -964.961345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.961345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.430035 (E_RNA)
where:
Base-Base interactions energy: -670.473
where: short stacking energy: -287.573
Base-Backbone interact. energy: -1.006
local terms energy: -293.950771
where:
bonds (distance) C4'-P energy: -47.449
bonds (distance) P-C4' energy: -61.393
flat angles C4'-P-C4' energy: -72.733
flat angles P-C4'-P energy: -37.889
tors. eta vs tors. theta energy: -74.486
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -913.492320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.492320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.214177 (E_RNA)
where:
Base-Base interactions energy: -630.582
where: short stacking energy: -267.014
Base-Backbone interact. energy: -2.645
local terms energy: -280.987912
where:
bonds (distance) C4'-P energy: -53.111
bonds (distance) P-C4' energy: -60.466
flat angles C4'-P-C4' energy: -66.711
flat angles P-C4'-P energy: -30.317
tors. eta vs tors. theta energy: -70.384
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -843.940321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.940321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.325303 (E_RNA)
where:
Base-Base interactions energy: -583.235
where: short stacking energy: -249.077
Base-Backbone interact. energy: 3.071
local terms energy: -264.162060
where:
bonds (distance) C4'-P energy: -47.541
bonds (distance) P-C4' energy: -54.801
flat angles C4'-P-C4' energy: -69.973
flat angles P-C4'-P energy: -39.745
tors. eta vs tors. theta energy: -52.102
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -770.304415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.304415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.940668 (E_RNA)
where:
Base-Base interactions energy: -518.711
where: short stacking energy: -200.758
Base-Backbone interact. energy: -1.624
local terms energy: -250.606416
where:
bonds (distance) C4'-P energy: -48.978
bonds (distance) P-C4' energy: -61.670
flat angles C4'-P-C4' energy: -53.931
flat angles P-C4'-P energy: -30.559
tors. eta vs tors. theta energy: -55.468
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -770.688188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.688188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.074394 (E_RNA)
where:
Base-Base interactions energy: -519.373
where: short stacking energy: -207.918
Base-Backbone interact. energy: -1.640
local terms energy: -250.060555
where:
bonds (distance) C4'-P energy: -54.096
bonds (distance) P-C4' energy: -57.423
flat angles C4'-P-C4' energy: -58.048
flat angles P-C4'-P energy: -37.675
tors. eta vs tors. theta energy: -42.818
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -684.049790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.049790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.037422 (E_RNA)
where:
Base-Base interactions energy: -474.373
where: short stacking energy: -204.956
Base-Backbone interact. energy: -1.582
local terms energy: -209.083024
where:
bonds (distance) C4'-P energy: -50.064
bonds (distance) P-C4' energy: -41.612
flat angles C4'-P-C4' energy: -53.625
flat angles P-C4'-P energy: -29.672
tors. eta vs tors. theta energy: -34.109
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -689.759024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.759024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.169795 (E_RNA)
where:
Base-Base interactions energy: -488.152
where: short stacking energy: -196.851
Base-Backbone interact. energy: 0.942
local terms energy: -203.959648
where:
bonds (distance) C4'-P energy: -46.698
bonds (distance) P-C4' energy: -41.936
flat angles C4'-P-C4' energy: -56.724
flat angles P-C4'-P energy: -26.882
tors. eta vs tors. theta energy: -31.720
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: 6
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1076.118683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.118683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.681442 (E_RNA)
where:
Base-Base interactions energy: -752.428
where: short stacking energy: -330.814
Base-Backbone interact. energy: -2.100
local terms energy: -323.153542
where:
bonds (distance) C4'-P energy: -65.430
bonds (distance) P-C4' energy: -60.666
flat angles C4'-P-C4' energy: -72.800
flat angles P-C4'-P energy: -44.953
tors. eta vs tors. theta energy: -79.304
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -991.042284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.042284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.141150 (E_RNA)
where:
Base-Base interactions energy: -662.948
where: short stacking energy: -274.312
Base-Backbone interact. energy: -0.886
local terms energy: -327.307861
where:
bonds (distance) C4'-P energy: -60.145
bonds (distance) P-C4' energy: -69.021
flat angles C4'-P-C4' energy: -65.105
flat angles P-C4'-P energy: -52.086
tors. eta vs tors. theta energy: -80.952
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -997.666437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.666437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.099644 (E_RNA)
where:
Base-Base interactions energy: -677.138
where: short stacking energy: -303.331
Base-Backbone interact. energy: 3.139
local terms energy: -324.101496
where:
bonds (distance) C4'-P energy: -55.764
bonds (distance) P-C4' energy: -68.796
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -47.740
tors. eta vs tors. theta energy: -81.852
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -940.181633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.181633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.991071 (E_RNA)
where:
Base-Base interactions energy: -634.802
where: short stacking energy: -276.662
Base-Backbone interact. energy: -0.734
local terms energy: -305.455698
where:
bonds (distance) C4'-P energy: -50.752
bonds (distance) P-C4' energy: -62.521
flat angles C4'-P-C4' energy: -66.487
flat angles P-C4'-P energy: -49.561
tors. eta vs tors. theta energy: -76.135
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -909.579601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.579601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.834017 (E_RNA)
where:
Base-Base interactions energy: -631.819
where: short stacking energy: -272.230
Base-Backbone interact. energy: 3.158
local terms energy: -284.173214
where:
bonds (distance) C4'-P energy: -51.418
bonds (distance) P-C4' energy: -56.721
flat angles C4'-P-C4' energy: -66.992
flat angles P-C4'-P energy: -45.707
tors. eta vs tors. theta energy: -63.335
Dist. restrs. and SS energy: 3.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -826.125738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.125738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.391550 (E_RNA)
where:
Base-Base interactions energy: -560.204
where: short stacking energy: -244.524
Base-Backbone interact. energy: -0.718
local terms energy: -265.469018
where:
bonds (distance) C4'-P energy: -53.633
bonds (distance) P-C4' energy: -56.578
flat angles C4'-P-C4' energy: -64.766
flat angles P-C4'-P energy: -38.044
tors. eta vs tors. theta energy: -52.448
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -776.112176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.112176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.938914 (E_RNA)
where:
Base-Base interactions energy: -500.698
where: short stacking energy: -221.630
Base-Backbone interact. energy: -0.452
local terms energy: -275.788844
where:
bonds (distance) C4'-P energy: -56.650
bonds (distance) P-C4' energy: -63.073
flat angles C4'-P-C4' energy: -64.424
flat angles P-C4'-P energy: -37.007
tors. eta vs tors. theta energy: -54.634
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -713.569140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.569140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.065793 (E_RNA)
where:
Base-Base interactions energy: -471.672
where: short stacking energy: -210.850
Base-Backbone interact. energy: 0.440
local terms energy: -242.833338
where:
bonds (distance) C4'-P energy: -50.749
bonds (distance) P-C4' energy: -59.812
flat angles C4'-P-C4' energy: -66.368
flat angles P-C4'-P energy: -31.617
tors. eta vs tors. theta energy: -34.288
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -676.599342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.599342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.093079 (E_RNA)
where:
Base-Base interactions energy: -447.563
where: short stacking energy: -195.808
Base-Backbone interact. energy: -1.384
local terms energy: -228.145874
where:
bonds (distance) C4'-P energy: -42.131
bonds (distance) P-C4' energy: -58.004
flat angles C4'-P-C4' energy: -53.038
flat angles P-C4'-P energy: -28.510
tors. eta vs tors. theta energy: -46.464
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -717.288579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.288579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.368360 (E_RNA)
where:
Base-Base interactions energy: -490.045
where: short stacking energy: -200.702
Base-Backbone interact. energy: -1.002
local terms energy: -227.322070
where:
bonds (distance) C4'-P energy: -46.804
bonds (distance) P-C4' energy: -46.077
flat angles C4'-P-C4' energy: -55.543
flat angles P-C4'-P energy: -38.619
tors. eta vs tors. theta energy: -40.280
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1021.258249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.258249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.848686 (E_RNA)
where:
Base-Base interactions energy: -674.184
where: short stacking energy: -316.672
Base-Backbone interact. energy: 1.042
local terms energy: -348.706743
where:
bonds (distance) C4'-P energy: -63.366
bonds (distance) P-C4' energy: -65.813
flat angles C4'-P-C4' energy: -73.677
flat angles P-C4'-P energy: -56.427
tors. eta vs tors. theta energy: -89.425
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1046.690261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.690261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.575192 (E_RNA)
where:
Base-Base interactions energy: -740.135
where: short stacking energy: -297.983
Base-Backbone interact. energy: 0.565
local terms energy: -309.005679
where:
bonds (distance) C4'-P energy: -59.521
bonds (distance) P-C4' energy: -62.252
flat angles C4'-P-C4' energy: -78.383
flat angles P-C4'-P energy: -32.076
tors. eta vs tors. theta energy: -76.773
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -986.804671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.804671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.164203 (E_RNA)
where:
Base-Base interactions energy: -699.961
where: short stacking energy: -282.121
Base-Backbone interact. energy: 0.102
local terms energy: -287.305020
where:
bonds (distance) C4'-P energy: -51.415
bonds (distance) P-C4' energy: -53.121
flat angles C4'-P-C4' energy: -69.702
flat angles P-C4'-P energy: -43.471
tors. eta vs tors. theta energy: -69.596
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -915.675337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.675337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.062670 (E_RNA)
where:
Base-Base interactions energy: -630.272
where: short stacking energy: -268.405
Base-Backbone interact. energy: -0.697
local terms energy: -287.094454
where:
bonds (distance) C4'-P energy: -59.332
bonds (distance) P-C4' energy: -56.699
flat angles C4'-P-C4' energy: -63.823
flat angles P-C4'-P energy: -36.428
tors. eta vs tors. theta energy: -70.812
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -912.429408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.429408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.769350 (E_RNA)
where:
Base-Base interactions energy: -619.894
where: short stacking energy: -271.986
Base-Backbone interact. energy: -2.148
local terms energy: -292.726849
where:
bonds (distance) C4'-P energy: -58.225
bonds (distance) P-C4' energy: -65.617
flat angles C4'-P-C4' energy: -55.176
flat angles P-C4'-P energy: -40.850
tors. eta vs tors. theta energy: -72.859
Dist. restrs. and SS energy: 2.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -842.816714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.816714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.042902 (E_RNA)
where:
Base-Base interactions energy: -581.191
where: short stacking energy: -248.749
Base-Backbone interact. energy: -1.415
local terms energy: -260.437656
where:
bonds (distance) C4'-P energy: -57.193
bonds (distance) P-C4' energy: -38.810
flat angles C4'-P-C4' energy: -66.117
flat angles P-C4'-P energy: -37.237
tors. eta vs tors. theta energy: -61.081
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -765.294855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.294855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.225259 (E_RNA)
where:
Base-Base interactions energy: -516.988
where: short stacking energy: -218.230
Base-Backbone interact. energy: 1.040
local terms energy: -251.277399
where:
bonds (distance) C4'-P energy: -54.696
bonds (distance) P-C4' energy: -60.167
flat angles C4'-P-C4' energy: -46.685
flat angles P-C4'-P energy: -39.969
tors. eta vs tors. theta energy: -49.760
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -748.534442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.534442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.868745 (E_RNA)
where:
Base-Base interactions energy: -483.715
where: short stacking energy: -202.091
Base-Backbone interact. energy: -2.323
local terms energy: -262.830802
where:
bonds (distance) C4'-P energy: -52.215
bonds (distance) P-C4' energy: -61.318
flat angles C4'-P-C4' energy: -64.154
flat angles P-C4'-P energy: -38.024
tors. eta vs tors. theta energy: -47.120
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -802.608002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.608002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.915906 (E_RNA)
where:
Base-Base interactions energy: -543.776
where: short stacking energy: -229.964
Base-Backbone interact. energy: -0.643
local terms energy: -258.496816
where:
bonds (distance) C4'-P energy: -52.814
bonds (distance) P-C4' energy: -54.106
flat angles C4'-P-C4' energy: -63.289
flat angles P-C4'-P energy: -38.288
tors. eta vs tors. theta energy: -50.001
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -666.567546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.567546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.266720 (E_RNA)
where:
Base-Base interactions energy: -451.789
where: short stacking energy: -193.274
Base-Backbone interact. energy: 0.813
local terms energy: -216.290702
where:
bonds (distance) C4'-P energy: -55.023
bonds (distance) P-C4' energy: -47.189
flat angles C4'-P-C4' energy: -56.295
flat angles P-C4'-P energy: -27.881
tors. eta vs tors. theta energy: -29.902
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1027.381669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.381669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.736410 (E_RNA)
where:
Base-Base interactions energy: -691.704
where: short stacking energy: -301.432
Base-Backbone interact. energy: -1.030
local terms energy: -335.002417
where:
bonds (distance) C4'-P energy: -60.301
bonds (distance) P-C4' energy: -68.252
flat angles C4'-P-C4' energy: -79.439
flat angles P-C4'-P energy: -46.059
tors. eta vs tors. theta energy: -80.951
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1040.874959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.874959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.308872 (E_RNA)
where:
Base-Base interactions energy: -733.908
where: short stacking energy: -301.948
Base-Backbone interact. energy: -2.427
local terms energy: -304.973406
where:
bonds (distance) C4'-P energy: -49.102
bonds (distance) P-C4' energy: -76.508
flat angles C4'-P-C4' energy: -67.801
flat angles P-C4'-P energy: -35.839
tors. eta vs tors. theta energy: -75.722
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -992.590774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.590774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.806098 (E_RNA)
where:
Base-Base interactions energy: -691.694
where: short stacking energy: -293.951
Base-Backbone interact. energy: 2.989
local terms energy: -304.101108
where:
bonds (distance) C4'-P energy: -54.194
bonds (distance) P-C4' energy: -59.098
flat angles C4'-P-C4' energy: -72.810
flat angles P-C4'-P energy: -41.594
tors. eta vs tors. theta energy: -76.406
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -951.623552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.623552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.201117 (E_RNA)
where:
Base-Base interactions energy: -664.129
where: short stacking energy: -286.739
Base-Backbone interact. energy: 0.031
local terms energy: -288.103176
where:
bonds (distance) C4'-P energy: -55.505
bonds (distance) P-C4' energy: -53.779
flat angles C4'-P-C4' energy: -69.031
flat angles P-C4'-P energy: -46.261
tors. eta vs tors. theta energy: -63.527
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -869.264967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.264967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.894060 (E_RNA)
where:
Base-Base interactions energy: -597.354
where: short stacking energy: -246.407
Base-Backbone interact. energy: 0.434
local terms energy: -272.974386
where:
bonds (distance) C4'-P energy: -55.619
bonds (distance) P-C4' energy: -54.598
flat angles C4'-P-C4' energy: -66.601
flat angles P-C4'-P energy: -37.698
tors. eta vs tors. theta energy: -58.458
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -790.859257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.859257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.678894 (E_RNA)
where:
Base-Base interactions energy: -521.279
where: short stacking energy: -233.008
Base-Backbone interact. energy: 1.851
local terms energy: -272.250942
where:
bonds (distance) C4'-P energy: -53.649
bonds (distance) P-C4' energy: -63.575
flat angles C4'-P-C4' energy: -69.400
flat angles P-C4'-P energy: -26.847
tors. eta vs tors. theta energy: -58.780
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -809.735434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.735434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.970020 (E_RNA)
where:
Base-Base interactions energy: -543.670
where: short stacking energy: -220.293
Base-Backbone interact. energy: -2.115
local terms energy: -264.185961
where:
bonds (distance) C4'-P energy: -55.376
bonds (distance) P-C4' energy: -53.219
flat angles C4'-P-C4' energy: -62.688
flat angles P-C4'-P energy: -44.805
tors. eta vs tors. theta energy: -48.099
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -720.091706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.091706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.938508 (E_RNA)
where:
Base-Base interactions energy: -489.259
where: short stacking energy: -195.879
Base-Backbone interact. energy: -2.017
local terms energy: -229.662226
where:
bonds (distance) C4'-P energy: -52.628
bonds (distance) P-C4' energy: -44.708
flat angles C4'-P-C4' energy: -54.652
flat angles P-C4'-P energy: -35.324
tors. eta vs tors. theta energy: -42.351
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -721.057935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.057935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.795328 (E_RNA)
where:
Base-Base interactions energy: -470.114
where: short stacking energy: -189.278
Base-Backbone interact. energy: -2.052
local terms energy: -249.629172
where:
bonds (distance) C4'-P energy: -48.741
bonds (distance) P-C4' energy: -67.713
flat angles C4'-P-C4' energy: -49.555
flat angles P-C4'-P energy: -46.164
tors. eta vs tors. theta energy: -37.456
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -658.682657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.682657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.636493 (E_RNA)
where:
Base-Base interactions energy: -446.793
where: short stacking energy: -194.993
Base-Backbone interact. energy: -0.943
local terms energy: -211.900814
where:
bonds (distance) C4'-P energy: -43.220
bonds (distance) P-C4' energy: -43.955
flat angles C4'-P-C4' energy: -58.150
flat angles P-C4'-P energy: -34.648
tors. eta vs tors. theta energy: -31.929
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1021.210459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.210459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.572084 (E_RNA)
where:
Base-Base interactions energy: -685.066
where: short stacking energy: -310.561
Base-Backbone interact. energy: -0.794
local terms energy: -335.712047
where:
bonds (distance) C4'-P energy: -69.754
bonds (distance) P-C4' energy: -66.480
flat angles C4'-P-C4' energy: -74.368
flat angles P-C4'-P energy: -49.290
tors. eta vs tors. theta energy: -75.821
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1034.676825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.676825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.195302 (E_RNA)
where:
Base-Base interactions energy: -715.099
where: short stacking energy: -297.180
Base-Backbone interact. energy: 1.062
local terms energy: -322.158523
where:
bonds (distance) C4'-P energy: -64.594
bonds (distance) P-C4' energy: -61.486
flat angles C4'-P-C4' energy: -74.616
flat angles P-C4'-P energy: -49.021
tors. eta vs tors. theta energy: -72.442
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -972.082706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.082706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.660894 (E_RNA)
where:
Base-Base interactions energy: -671.765
where: short stacking energy: -288.623
Base-Backbone interact. energy: -1.833
local terms energy: -299.062520
where:
bonds (distance) C4'-P energy: -52.623
bonds (distance) P-C4' energy: -67.192
flat angles C4'-P-C4' energy: -64.354
flat angles P-C4'-P energy: -43.362
tors. eta vs tors. theta energy: -71.532
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -958.086021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.086021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.115149 (E_RNA)
where:
Base-Base interactions energy: -678.952
where: short stacking energy: -303.322
Base-Backbone interact. energy: -1.341
local terms energy: -278.821804
where:
bonds (distance) C4'-P energy: -55.759
bonds (distance) P-C4' energy: -53.822
flat angles C4'-P-C4' energy: -61.529
flat angles P-C4'-P energy: -34.742
tors. eta vs tors. theta energy: -72.969
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -885.985287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.985287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.279349 (E_RNA)
where:
Base-Base interactions energy: -625.869
where: short stacking energy: -253.808
Base-Backbone interact. energy: -2.202
local terms energy: -258.208375
where:
bonds (distance) C4'-P energy: -56.974
bonds (distance) P-C4' energy: -50.185
flat angles C4'-P-C4' energy: -58.032
flat angles P-C4'-P energy: -34.814
tors. eta vs tors. theta energy: -58.203
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -809.551982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.551982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.279936 (E_RNA)
where:
Base-Base interactions energy: -548.503
where: short stacking energy: -233.535
Base-Backbone interact. energy: 0.041
local terms energy: -263.818730
where:
bonds (distance) C4'-P energy: -48.102
bonds (distance) P-C4' energy: -58.479
flat angles C4'-P-C4' energy: -64.668
flat angles P-C4'-P energy: -33.753
tors. eta vs tors. theta energy: -58.818
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -801.039411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.039411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.595095 (E_RNA)
where:
Base-Base interactions energy: -552.832
where: short stacking energy: -225.566
Base-Backbone interact. energy: 7.536
local terms energy: -256.299585
where:
bonds (distance) C4'-P energy: -57.574
bonds (distance) P-C4' energy: -62.101
flat angles C4'-P-C4' energy: -60.457
flat angles P-C4'-P energy: -26.823
tors. eta vs tors. theta energy: -49.344
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -738.798120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.798120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.721269 (E_RNA)
where:
Base-Base interactions energy: -503.382
where: short stacking energy: -198.837
Base-Backbone interact. energy: -0.984
local terms energy: -235.355647
where:
bonds (distance) C4'-P energy: -48.811
bonds (distance) P-C4' energy: -58.491
flat angles C4'-P-C4' energy: -45.073
flat angles P-C4'-P energy: -39.647
tors. eta vs tors. theta energy: -43.334
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -718.783996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.783996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.575450 (E_RNA)
where:
Base-Base interactions energy: -474.690
where: short stacking energy: -198.879
Base-Backbone interact. energy: -1.348
local terms energy: -243.537901
where:
bonds (distance) C4'-P energy: -60.561
bonds (distance) P-C4' energy: -62.255
flat angles C4'-P-C4' energy: -54.062
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -42.690
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -681.027673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.027673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.661336 (E_RNA)
where:
Base-Base interactions energy: -460.277
where: short stacking energy: -182.741
Base-Backbone interact. energy: 1.102
local terms energy: -222.486739
where:
bonds (distance) C4'-P energy: -56.758
bonds (distance) P-C4' energy: -53.826
flat angles C4'-P-C4' energy: -51.741
flat angles P-C4'-P energy: -30.518
tors. eta vs tors. theta energy: -29.644
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1046.918502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.918502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.560433 (E_RNA)
where:
Base-Base interactions energy: -730.603
where: short stacking energy: -311.347
Base-Backbone interact. energy: 3.744
local terms energy: -323.701828
where:
bonds (distance) C4'-P energy: -60.018
bonds (distance) P-C4' energy: -57.941
flat angles C4'-P-C4' energy: -77.091
flat angles P-C4'-P energy: -47.730
tors. eta vs tors. theta energy: -80.922
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: 2, replica: 6
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1015.894165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.894165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.132940 (E_RNA)
where:
Base-Base interactions energy: -714.505
where: short stacking energy: -291.258
Base-Backbone interact. energy: -2.704
local terms energy: -299.924338
where:
bonds (distance) C4'-P energy: -61.267
bonds (distance) P-C4' energy: -67.036
flat angles C4'-P-C4' energy: -64.973
flat angles P-C4'-P energy: -43.887
tors. eta vs tors. theta energy: -62.761
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1011.868406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.868406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.595588 (E_RNA)
where:
Base-Base interactions energy: -689.142
where: short stacking energy: -302.745
Base-Backbone interact. energy: -2.919
local terms energy: -320.534193
where:
bonds (distance) C4'-P energy: -61.023
bonds (distance) P-C4' energy: -55.685
flat angles C4'-P-C4' energy: -73.976
flat angles P-C4'-P energy: -43.013
tors. eta vs tors. theta energy: -86.837
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -923.262915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.262915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.578261 (E_RNA)
where:
Base-Base interactions energy: -643.449
where: short stacking energy: -273.687
Base-Backbone interact. energy: -0.570
local terms energy: -279.559414
where:
bonds (distance) C4'-P energy: -55.902
bonds (distance) P-C4' energy: -60.532
flat angles C4'-P-C4' energy: -57.406
flat angles P-C4'-P energy: -37.309
tors. eta vs tors. theta energy: -68.411
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -909.077756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.077756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.334931 (E_RNA)
where:
Base-Base interactions energy: -629.556
where: short stacking energy: -264.933
Base-Backbone interact. energy: -0.102
local terms energy: -279.676311
where:
bonds (distance) C4'-P energy: -56.734
bonds (distance) P-C4' energy: -60.677
flat angles C4'-P-C4' energy: -51.603
flat angles P-C4'-P energy: -40.479
tors. eta vs tors. theta energy: -70.183
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: 6, replica: 9
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -816.160641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.160641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.697528 (E_RNA)
where:
Base-Base interactions energy: -537.822
where: short stacking energy: -233.138
Base-Backbone interact. energy: 0.550
local terms energy: -279.425436
where:
bonds (distance) C4'-P energy: -54.161
bonds (distance) P-C4' energy: -75.730
flat angles C4'-P-C4' energy: -65.076
flat angles P-C4'-P energy: -36.404
tors. eta vs tors. theta energy: -48.056
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -779.697142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.697142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.775486 (E_RNA)
where:
Base-Base interactions energy: -512.657
where: short stacking energy: -220.403
Base-Backbone interact. energy: -1.398
local terms energy: -266.719762
where:
bonds (distance) C4'-P energy: -57.347
bonds (distance) P-C4' energy: -54.201
flat angles C4'-P-C4' energy: -63.059
flat angles P-C4'-P energy: -41.795
tors. eta vs tors. theta energy: -50.318
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -743.399332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.399332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.859264 (E_RNA)
where:
Base-Base interactions energy: -514.605
where: short stacking energy: -240.435
Base-Backbone interact. energy: -1.100
local terms energy: -228.154263
where:
bonds (distance) C4'-P energy: -53.671
bonds (distance) P-C4' energy: -45.388
flat angles C4'-P-C4' energy: -56.940
flat angles P-C4'-P energy: -30.916
tors. eta vs tors. theta energy: -41.239
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -736.681638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.681638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.090485 (E_RNA)
where:
Base-Base interactions energy: -494.668
where: short stacking energy: -214.261
Base-Backbone interact. energy: 3.112
local terms energy: -245.534344
where:
bonds (distance) C4'-P energy: -48.073
bonds (distance) P-C4' energy: -58.609
flat angles C4'-P-C4' energy: -62.895
flat angles P-C4'-P energy: -31.534
tors. eta vs tors. theta energy: -44.423
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -670.030402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.030402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.027467 (E_RNA)
where:
Base-Base interactions energy: -446.439
where: short stacking energy: -202.208
Base-Backbone interact. energy: -1.589
local terms energy: -222.999344
where:
bonds (distance) C4'-P energy: -54.145
bonds (distance) P-C4' energy: -59.283
flat angles C4'-P-C4' energy: -45.551
flat angles P-C4'-P energy: -28.084
tors. eta vs tors. theta energy: -35.937
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1074.931380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.931380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.784043 (E_RNA)
where:
Base-Base interactions energy: -727.960
where: short stacking energy: -314.868
Base-Backbone interact. energy: -0.427
local terms energy: -349.396417
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -74.133
flat angles C4'-P-C4' energy: -78.567
flat angles P-C4'-P energy: -54.304
tors. eta vs tors. theta energy: -79.421
Dist. restrs. and SS energy: 2.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1042.417116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.417116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.973912 (E_RNA)
where:
Base-Base interactions energy: -738.609
where: short stacking energy: -311.480
Base-Backbone interact. energy: -0.620
local terms energy: -303.744493
where:
bonds (distance) C4'-P energy: -63.226
bonds (distance) P-C4' energy: -57.281
flat angles C4'-P-C4' energy: -75.367
flat angles P-C4'-P energy: -32.855
tors. eta vs tors. theta energy: -75.016
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -969.487910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.487910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.683058 (E_RNA)
where:
Base-Base interactions energy: -676.694
where: short stacking energy: -307.559
Base-Backbone interact. energy: -1.523
local terms energy: -291.466006
where:
bonds (distance) C4'-P energy: -46.922
bonds (distance) P-C4' energy: -56.179
flat angles C4'-P-C4' energy: -67.808
flat angles P-C4'-P energy: -42.681
tors. eta vs tors. theta energy: -77.876
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -952.807034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.807034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.343697 (E_RNA)
where:
Base-Base interactions energy: -665.698
where: short stacking energy: -297.268
Base-Backbone interact. energy: 3.112
local terms energy: -290.758545
where:
bonds (distance) C4'-P energy: -64.903
bonds (distance) P-C4' energy: -60.018
flat angles C4'-P-C4' energy: -63.232
flat angles P-C4'-P energy: -38.988
tors. eta vs tors. theta energy: -63.617
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -943.451612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.451612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.779940 (E_RNA)
where:
Base-Base interactions energy: -661.977
where: short stacking energy: -271.153
Base-Backbone interact. energy: 1.158
local terms energy: -282.961242
where:
bonds (distance) C4'-P energy: -57.242
bonds (distance) P-C4' energy: -65.518
flat angles C4'-P-C4' energy: -60.355
flat angles P-C4'-P energy: -37.885
tors. eta vs tors. theta energy: -61.961
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -850.099052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.099052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.551243 (E_RNA)
where:
Base-Base interactions energy: -563.368
where: short stacking energy: -238.294
Base-Backbone interact. energy: -0.018
local terms energy: -287.164435
where:
bonds (distance) C4'-P energy: -55.644
bonds (distance) P-C4' energy: -60.624
flat angles C4'-P-C4' energy: -62.954
flat angles P-C4'-P energy: -45.124
tors. eta vs tors. theta energy: -62.819
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -791.514975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.514975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.030149 (E_RNA)
where:
Base-Base interactions energy: -534.959
where: short stacking energy: -233.834
Base-Backbone interact. energy: -1.737
local terms energy: -255.334447
where:
bonds (distance) C4'-P energy: -49.454
bonds (distance) P-C4' energy: -57.730
flat angles C4'-P-C4' energy: -59.043
flat angles P-C4'-P energy: -33.914
tors. eta vs tors. theta energy: -55.193
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -716.880439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.880439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.434485 (E_RNA)
where:
Base-Base interactions energy: -482.309
where: short stacking energy: -214.143
Base-Backbone interact. energy: -1.432
local terms energy: -233.693612
where:
bonds (distance) C4'-P energy: -59.251
bonds (distance) P-C4' energy: -46.306
flat angles C4'-P-C4' energy: -65.733
flat angles P-C4'-P energy: -30.432
tors. eta vs tors. theta energy: -31.972
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -696.690568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.690568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.184888 (E_RNA)
where:
Base-Base interactions energy: -470.419
where: short stacking energy: -195.087
Base-Backbone interact. energy: 0.674
local terms energy: -227.439607
where:
bonds (distance) C4'-P energy: -56.156
bonds (distance) P-C4' energy: -52.428
flat angles C4'-P-C4' energy: -58.695
flat angles P-C4'-P energy: -26.922
tors. eta vs tors. theta energy: -33.238
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -698.263831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.263831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.293582 (E_RNA)
where:
Base-Base interactions energy: -482.145
where: short stacking energy: -196.720
Base-Backbone interact. energy: 0.214
local terms energy: -217.362473
where:
bonds (distance) C4'-P energy: -61.656
bonds (distance) P-C4' energy: -47.413
flat angles C4'-P-C4' energy: -46.073
flat angles P-C4'-P energy: -29.197
tors. eta vs tors. theta energy: -33.023
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1046.063300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.063300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.374910 (E_RNA)
where:
Base-Base interactions energy: -737.548
where: short stacking energy: -306.729
Base-Backbone interact. energy: -0.848
local terms energy: -310.978915
where:
bonds (distance) C4'-P energy: -59.173
bonds (distance) P-C4' energy: -53.573
flat angles C4'-P-C4' energy: -65.333
flat angles P-C4'-P energy: -52.627
tors. eta vs tors. theta energy: -80.272
Dist. restrs. and SS energy: 3.312 (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: 6
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1055.872497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.872497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.430467 (E_RNA)
where:
Base-Base interactions energy: -740.324
where: short stacking energy: -280.284
Base-Backbone interact. energy: -2.004
local terms energy: -314.102649
where:
bonds (distance) C4'-P energy: -60.491
bonds (distance) P-C4' energy: -61.125
flat angles C4'-P-C4' energy: -68.318
flat angles P-C4'-P energy: -48.285
tors. eta vs tors. theta energy: -75.884
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -973.136220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.136220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.643503 (E_RNA)
where:
Base-Base interactions energy: -667.554
where: short stacking energy: -285.878
Base-Backbone interact. energy: -1.594
local terms energy: -304.495539
where:
bonds (distance) C4'-P energy: -59.581
bonds (distance) P-C4' energy: -69.040
flat angles C4'-P-C4' energy: -57.551
flat angles P-C4'-P energy: -41.372
tors. eta vs tors. theta energy: -76.952
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -952.896467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.896467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.018851 (E_RNA)
where:
Base-Base interactions energy: -652.813
where: short stacking energy: -282.879
Base-Backbone interact. energy: -1.224
local terms energy: -298.981884
where:
bonds (distance) C4'-P energy: -59.233
bonds (distance) P-C4' energy: -59.581
flat angles C4'-P-C4' energy: -64.046
flat angles P-C4'-P energy: -41.413
tors. eta vs tors. theta energy: -74.708
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -894.891781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.891781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.539127 (E_RNA)
where:
Base-Base interactions energy: -615.996
where: short stacking energy: -266.112
Base-Backbone interact. energy: -0.131
local terms energy: -279.412534
where:
bonds (distance) C4'-P energy: -55.165
bonds (distance) P-C4' energy: -50.528
flat angles C4'-P-C4' energy: -66.066
flat angles P-C4'-P energy: -48.157
tors. eta vs tors. theta energy: -59.497
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -808.222870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.222870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.592475 (E_RNA)
where:
Base-Base interactions energy: -548.807
where: short stacking energy: -248.354
Base-Backbone interact. energy: 1.998
local terms energy: -261.783891
where:
bonds (distance) C4'-P energy: -50.430
bonds (distance) P-C4' energy: -60.411
flat angles C4'-P-C4' energy: -63.111
flat angles P-C4'-P energy: -39.484
tors. eta vs tors. theta energy: -48.348
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -796.051231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.051231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.304781 (E_RNA)
where:
Base-Base interactions energy: -543.809
where: short stacking energy: -234.100
Base-Backbone interact. energy: -1.889
local terms energy: -250.606924
where:
bonds (distance) C4'-P energy: -35.000
bonds (distance) P-C4' energy: -52.637
flat angles C4'-P-C4' energy: -67.415
flat angles P-C4'-P energy: -45.884
tors. eta vs tors. theta energy: -49.671
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -726.073957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.073957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.330056 (E_RNA)
where:
Base-Base interactions energy: -491.951
where: short stacking energy: -206.248
Base-Backbone interact. energy: 1.827
local terms energy: -236.205855
where:
bonds (distance) C4'-P energy: -53.459
bonds (distance) P-C4' energy: -48.267
flat angles C4'-P-C4' energy: -56.042
flat angles P-C4'-P energy: -30.490
tors. eta vs tors. theta energy: -47.947
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -687.259432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.259432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.135394 (E_RNA)
where:
Base-Base interactions energy: -470.688
where: short stacking energy: -203.162
Base-Backbone interact. energy: 0.276
local terms energy: -217.722844
where:
bonds (distance) C4'-P energy: -48.142
bonds (distance) P-C4' energy: -59.023
flat angles C4'-P-C4' energy: -52.738
flat angles P-C4'-P energy: -30.787
tors. eta vs tors. theta energy: -27.032
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -677.292035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.292035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.568434 (E_RNA)
where:
Base-Base interactions energy: -474.485
where: short stacking energy: -197.367
Base-Backbone interact. energy: 0.684
local terms energy: -203.767637
where:
bonds (distance) C4'-P energy: -37.385
bonds (distance) P-C4' energy: -41.145
flat angles C4'-P-C4' energy: -63.504
flat angles P-C4'-P energy: -43.191
tors. eta vs tors. theta energy: -18.543
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1066.695070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.695070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.840611 (E_RNA)
where:
Base-Base interactions energy: -749.977
where: short stacking energy: -286.055
Base-Backbone interact. energy: 0.166
local terms energy: -318.029021
where:
bonds (distance) C4'-P energy: -58.747
bonds (distance) P-C4' energy: -68.482
flat angles C4'-P-C4' energy: -75.065
flat angles P-C4'-P energy: -46.460
tors. eta vs tors. theta energy: -69.276
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1027.137192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.137192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.303509 (E_RNA)
where:
Base-Base interactions energy: -714.777
where: short stacking energy: -298.959
Base-Backbone interact. energy: 1.091
local terms energy: -316.617959
where:
bonds (distance) C4'-P energy: -66.241
bonds (distance) P-C4' energy: -62.943
flat angles C4'-P-C4' energy: -69.960
flat angles P-C4'-P energy: -38.544
tors. eta vs tors. theta energy: -78.930
Dist. restrs. and SS energy: 3.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -965.629134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.629134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.038340 (E_RNA)
where:
Base-Base interactions energy: -663.554
where: short stacking energy: -292.939
Base-Backbone interact. energy: -0.355
local terms energy: -302.128675
where:
bonds (distance) C4'-P energy: -64.962
bonds (distance) P-C4' energy: -58.415
flat angles C4'-P-C4' energy: -68.639
flat angles P-C4'-P energy: -40.508
tors. eta vs tors. theta energy: -69.604
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -949.482051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.482051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.129883 (E_RNA)
where:
Base-Base interactions energy: -648.005
where: short stacking energy: -279.650
Base-Backbone interact. energy: -0.043
local terms energy: -302.082157
where:
bonds (distance) C4'-P energy: -52.013
bonds (distance) P-C4' energy: -63.965
flat angles C4'-P-C4' energy: -76.951
flat angles P-C4'-P energy: -47.870
tors. eta vs tors. theta energy: -61.284
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -900.465868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.465868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.734271 (E_RNA)
where:
Base-Base interactions energy: -629.033
where: short stacking energy: -263.683
Base-Backbone interact. energy: -2.056
local terms energy: -269.645279
where:
bonds (distance) C4'-P energy: -54.429
bonds (distance) P-C4' energy: -48.055
flat angles C4'-P-C4' energy: -60.880
flat angles P-C4'-P energy: -46.338
tors. eta vs tors. theta energy: -59.943
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -867.654018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.654018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.390351 (E_RNA)
where:
Base-Base interactions energy: -580.473
where: short stacking energy: -261.980
Base-Backbone interact. energy: -0.969
local terms energy: -286.948720
where:
bonds (distance) C4'-P energy: -56.756
bonds (distance) P-C4' energy: -58.359
flat angles C4'-P-C4' energy: -68.151
flat angles P-C4'-P energy: -37.365
tors. eta vs tors. theta energy: -66.316
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -752.953178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.953178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.834663 (E_RNA)
where:
Base-Base interactions energy: -498.119
where: short stacking energy: -219.153
Base-Backbone interact. energy: -2.054
local terms energy: -253.660838
where:
bonds (distance) C4'-P energy: -56.340
bonds (distance) P-C4' energy: -58.985
flat angles C4'-P-C4' energy: -54.215
flat angles P-C4'-P energy: -36.962
tors. eta vs tors. theta energy: -47.158
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -759.350786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.350786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.860532 (E_RNA)
where:
Base-Base interactions energy: -531.352
where: short stacking energy: -211.302
Base-Backbone interact. energy: -0.790
local terms energy: -227.717909
where:
bonds (distance) C4'-P energy: -44.470
bonds (distance) P-C4' energy: -57.667
flat angles C4'-P-C4' energy: -52.297
flat angles P-C4'-P energy: -33.815
tors. eta vs tors. theta energy: -39.469
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -762.059141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.059141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.613198 (E_RNA)
where:
Base-Base interactions energy: -521.224
where: short stacking energy: -208.369
Base-Backbone interact. energy: -1.802
local terms energy: -239.586800
where:
bonds (distance) C4'-P energy: -60.466
bonds (distance) P-C4' energy: -56.457
flat angles C4'-P-C4' energy: -52.645
flat angles P-C4'-P energy: -35.856
tors. eta vs tors. theta energy: -34.164
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -654.301984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.301984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.411277 (E_RNA)
where:
Base-Base interactions energy: -452.841
where: short stacking energy: -183.417
Base-Backbone interact. energy: 1.271
local terms energy: -203.841179
where:
bonds (distance) C4'-P energy: -45.500
bonds (distance) P-C4' energy: -60.370
flat angles C4'-P-C4' energy: -44.549
flat angles P-C4'-P energy: -32.322
tors. eta vs tors. theta energy: -21.101
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1057.561717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.561717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.001893 (E_RNA)
where:
Base-Base interactions energy: -737.765
where: short stacking energy: -283.694
Base-Backbone interact. energy: 0.508
local terms energy: -321.745043
where:
bonds (distance) C4'-P energy: -60.973
bonds (distance) P-C4' energy: -61.647
flat angles C4'-P-C4' energy: -77.484
flat angles P-C4'-P energy: -48.936
tors. eta vs tors. theta energy: -72.706
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1050.396762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.396762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.966072 (E_RNA)
where:
Base-Base interactions energy: -726.158
where: short stacking energy: -308.006
Base-Backbone interact. energy: -0.438
local terms energy: -326.370289
where:
bonds (distance) C4'-P energy: -61.079
bonds (distance) P-C4' energy: -71.516
flat angles C4'-P-C4' energy: -61.346
flat angles P-C4'-P energy: -44.139
tors. eta vs tors. theta energy: -88.291
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -975.892674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.892674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.323396 (E_RNA)
where:
Base-Base interactions energy: -648.887
where: short stacking energy: -299.080
Base-Backbone interact. energy: 1.194
local terms energy: -328.630714
where:
bonds (distance) C4'-P energy: -69.475
bonds (distance) P-C4' energy: -66.424
flat angles C4'-P-C4' energy: -69.304
flat angles P-C4'-P energy: -51.153
tors. eta vs tors. theta energy: -72.275
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -942.146137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.146137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.525001 (E_RNA)
where:
Base-Base interactions energy: -650.208
where: short stacking energy: -274.224
Base-Backbone interact. energy: -0.616
local terms energy: -291.700343
where:
bonds (distance) C4'-P energy: -54.586
bonds (distance) P-C4' energy: -54.800
flat angles C4'-P-C4' energy: -67.581
flat angles P-C4'-P energy: -48.632
tors. eta vs tors. theta energy: -66.101
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -904.140378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.140378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.570958 (E_RNA)
where:
Base-Base interactions energy: -618.353
where: short stacking energy: -274.506
Base-Backbone interact. energy: -1.972
local terms energy: -284.246242
where:
bonds (distance) C4'-P energy: -46.707
bonds (distance) P-C4' energy: -65.942
flat angles C4'-P-C4' energy: -66.294
flat angles P-C4'-P energy: -39.710
tors. eta vs tors. theta energy: -65.594
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -865.822321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.822321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.203485 (E_RNA)
where:
Base-Base interactions energy: -583.527
where: short stacking energy: -249.864
Base-Backbone interact. energy: -1.819
local terms energy: -283.857175
where:
bonds (distance) C4'-P energy: -51.096
bonds (distance) P-C4' energy: -56.097
flat angles C4'-P-C4' energy: -62.186
flat angles P-C4'-P energy: -45.619
tors. eta vs tors. theta energy: -68.859
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: 7, replica: 9
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -777.608671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.608671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.311987 (E_RNA)
where:
Base-Base interactions energy: -540.219
where: short stacking energy: -229.237
Base-Backbone interact. energy: -2.218
local terms energy: -235.874721
where:
bonds (distance) C4'-P energy: -44.427
bonds (distance) P-C4' energy: -55.103
flat angles C4'-P-C4' energy: -57.943
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -53.688
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -755.257445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.257445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.109463 (E_RNA)
where:
Base-Base interactions energy: -540.086
where: short stacking energy: -220.824
Base-Backbone interact. energy: -0.104
local terms energy: -215.919741
where:
bonds (distance) C4'-P energy: -38.250
bonds (distance) P-C4' energy: -63.614
flat angles C4'-P-C4' energy: -41.291
flat angles P-C4'-P energy: -33.774
tors. eta vs tors. theta energy: -38.991
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -691.429716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.429716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.277079 (E_RNA)
where:
Base-Base interactions energy: -470.417
where: short stacking energy: -198.644
Base-Backbone interact. energy: -1.176
local terms energy: -220.683826
where:
bonds (distance) C4'-P energy: -39.053
bonds (distance) P-C4' energy: -59.806
flat angles C4'-P-C4' energy: -53.395
flat angles P-C4'-P energy: -28.972
tors. eta vs tors. theta energy: -39.457
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -661.349631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.349631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.732034 (E_RNA)
where:
Base-Base interactions energy: -456.116
where: short stacking energy: -182.753
Base-Backbone interact. energy: 1.977
local terms energy: -211.593516
where:
bonds (distance) C4'-P energy: -51.812
bonds (distance) P-C4' energy: -46.294
flat angles C4'-P-C4' energy: -56.103
flat angles P-C4'-P energy: -27.565
tors. eta vs tors. theta energy: -29.820
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: 1, replica: 2
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1056.836862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.836862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.251075 (E_RNA)
where:
Base-Base interactions energy: -738.144
where: short stacking energy: -303.213
Base-Backbone interact. energy: -1.524
local terms energy: -319.583128
where:
bonds (distance) C4'-P energy: -58.700
bonds (distance) P-C4' energy: -60.860
flat angles C4'-P-C4' energy: -61.939
flat angles P-C4'-P energy: -46.875
tors. eta vs tors. theta energy: -91.208
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1022.403319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.403319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.435032 (E_RNA)
where:
Base-Base interactions energy: -720.973
where: short stacking energy: -298.491
Base-Backbone interact. energy: -1.665
local terms energy: -300.797337
where:
bonds (distance) C4'-P energy: -61.723
bonds (distance) P-C4' energy: -52.809
flat angles C4'-P-C4' energy: -69.215
flat angles P-C4'-P energy: -41.341
tors. eta vs tors. theta energy: -75.710
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -960.862606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.862606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.565829 (E_RNA)
where:
Base-Base interactions energy: -646.499
where: short stacking energy: -285.114
Base-Backbone interact. energy: 0.271
local terms energy: -315.337830
where:
bonds (distance) C4'-P energy: -61.374
bonds (distance) P-C4' energy: -70.831
flat angles C4'-P-C4' energy: -71.134
flat angles P-C4'-P energy: -37.583
tors. eta vs tors. theta energy: -74.415
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -938.346879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.346879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.766435 (E_RNA)
where:
Base-Base interactions energy: -644.246
where: short stacking energy: -278.011
Base-Backbone interact. energy: -0.214
local terms energy: -294.306787
where:
bonds (distance) C4'-P energy: -58.751
bonds (distance) P-C4' energy: -52.843
flat angles C4'-P-C4' energy: -60.271
flat angles P-C4'-P energy: -54.846
tors. eta vs tors. theta energy: -67.595
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -878.072500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.072500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.998162 (E_RNA)
where:
Base-Base interactions energy: -613.674
where: short stacking energy: -257.141
Base-Backbone interact. energy: 0.454
local terms energy: -265.777480
where:
bonds (distance) C4'-P energy: -52.747
bonds (distance) P-C4' energy: -53.517
flat angles C4'-P-C4' energy: -67.250
flat angles P-C4'-P energy: -31.104
tors. eta vs tors. theta energy: -61.160
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -849.119908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.119908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.451681 (E_RNA)
where:
Base-Base interactions energy: -578.084
where: short stacking energy: -242.614
Base-Backbone interact. energy: -0.257
local terms energy: -271.111172
where:
bonds (distance) C4'-P energy: -62.555
bonds (distance) P-C4' energy: -51.028
flat angles C4'-P-C4' energy: -56.541
flat angles P-C4'-P energy: -40.530
tors. eta vs tors. theta energy: -60.457
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -786.108836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.108836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.276568 (E_RNA)
where:
Base-Base interactions energy: -519.761
where: short stacking energy: -230.104
Base-Backbone interact. energy: 2.306
local terms energy: -268.821863
where:
bonds (distance) C4'-P energy: -60.503
bonds (distance) P-C4' energy: -58.211
flat angles C4'-P-C4' energy: -63.287
flat angles P-C4'-P energy: -31.487
tors. eta vs tors. theta energy: -55.334
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -712.336008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.336008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.520590 (E_RNA)
where:
Base-Base interactions energy: -474.063
where: short stacking energy: -201.428
Base-Backbone interact. energy: -0.655
local terms energy: -237.802830
where:
bonds (distance) C4'-P energy: -54.711
bonds (distance) P-C4' energy: -56.994
flat angles C4'-P-C4' energy: -52.959
flat angles P-C4'-P energy: -34.585
tors. eta vs tors. theta energy: -38.554
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -712.577880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.577880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.776738 (E_RNA)
where:
Base-Base interactions energy: -489.629
where: short stacking energy: -192.976
Base-Backbone interact. energy: 4.306
local terms energy: -227.453066
where:
bonds (distance) C4'-P energy: -57.215
bonds (distance) P-C4' energy: -52.793
flat angles C4'-P-C4' energy: -52.301
flat angles P-C4'-P energy: -40.243
tors. eta vs tors. theta energy: -24.902
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -660.094465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.094465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.610987 (E_RNA)
where:
Base-Base interactions energy: -440.995
where: short stacking energy: -185.012
Base-Backbone interact. energy: 0.491
local terms energy: -220.106966
where:
bonds (distance) C4'-P energy: -43.579
bonds (distance) P-C4' energy: -51.301
flat angles C4'-P-C4' energy: -59.225
flat angles P-C4'-P energy: -42.479
tors. eta vs tors. theta energy: -23.523
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1047.995757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.995757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.733554 (E_RNA)
where:
Base-Base interactions energy: -734.838
where: short stacking energy: -308.451
Base-Backbone interact. energy: 0.082
local terms energy: -316.977057
where:
bonds (distance) C4'-P energy: -59.482
bonds (distance) P-C4' energy: -61.954
flat angles C4'-P-C4' energy: -67.658
flat angles P-C4'-P energy: -45.151
tors. eta vs tors. theta energy: -82.732
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: 6
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1043.610789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.610789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.020679 (E_RNA)
where:
Base-Base interactions energy: -727.675
where: short stacking energy: -290.601
Base-Backbone interact. energy: -2.944
local terms energy: -314.401780
where:
bonds (distance) C4'-P energy: -64.704
bonds (distance) P-C4' energy: -58.369
flat angles C4'-P-C4' energy: -73.952
flat angles P-C4'-P energy: -43.260
tors. eta vs tors. theta energy: -74.117
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -988.664846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.664846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.188261 (E_RNA)
where:
Base-Base interactions energy: -676.403
where: short stacking energy: -296.681
Base-Backbone interact. energy: -3.257
local terms energy: -309.527544
where:
bonds (distance) C4'-P energy: -58.299
bonds (distance) P-C4' energy: -67.735
flat angles C4'-P-C4' energy: -64.032
flat angles P-C4'-P energy: -40.704
tors. eta vs tors. theta energy: -78.757
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -954.365471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.365471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.798428 (E_RNA)
where:
Base-Base interactions energy: -645.431
where: short stacking energy: -278.008
Base-Backbone interact. energy: 4.088
local terms energy: -313.455220
where:
bonds (distance) C4'-P energy: -64.801
bonds (distance) P-C4' energy: -66.187
flat angles C4'-P-C4' energy: -67.262
flat angles P-C4'-P energy: -43.893
tors. eta vs tors. theta energy: -71.312
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -887.457278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.457278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.025414 (E_RNA)
where:
Base-Base interactions energy: -614.242
where: short stacking energy: -246.098
Base-Backbone interact. energy: -2.538
local terms energy: -271.245690
where:
bonds (distance) C4'-P energy: -54.161
bonds (distance) P-C4' energy: -60.410
flat angles C4'-P-C4' energy: -64.269
flat angles P-C4'-P energy: -41.936
tors. eta vs tors. theta energy: -50.470
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -813.125084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.125084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.533930 (E_RNA)
where:
Base-Base interactions energy: -555.094
where: short stacking energy: -238.965
Base-Backbone interact. energy: 0.284
local terms energy: -258.724309
where:
bonds (distance) C4'-P energy: -63.695
bonds (distance) P-C4' energy: -50.851
flat angles C4'-P-C4' energy: -58.980
flat angles P-C4'-P energy: -35.721
tors. eta vs tors. theta energy: -49.476
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -779.254791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.254791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.712463 (E_RNA)
where:
Base-Base interactions energy: -512.961
where: short stacking energy: -231.256
Base-Backbone interact. energy: 3.066
local terms energy: -269.817044
where:
bonds (distance) C4'-P energy: -56.776
bonds (distance) P-C4' energy: -52.925
flat angles C4'-P-C4' energy: -64.570
flat angles P-C4'-P energy: -47.006
tors. eta vs tors. theta energy: -48.541
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -752.540772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.540772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.136398 (E_RNA)
where:
Base-Base interactions energy: -514.716
where: short stacking energy: -230.608
Base-Backbone interact. energy: -0.814
local terms energy: -237.606504
where:
bonds (distance) C4'-P energy: -44.854
bonds (distance) P-C4' energy: -49.409
flat angles C4'-P-C4' energy: -58.220
flat angles P-C4'-P energy: -35.242
tors. eta vs tors. theta energy: -49.882
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -709.671198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.671198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.408387 (E_RNA)
where:
Base-Base interactions energy: -479.464
where: short stacking energy: -195.827
Base-Backbone interact. energy: -2.051
local terms energy: -230.893132
where:
bonds (distance) C4'-P energy: -55.711
bonds (distance) P-C4' energy: -43.751
flat angles C4'-P-C4' energy: -60.472
flat angles P-C4'-P energy: -37.652
tors. eta vs tors. theta energy: -33.309
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -626.113048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.113048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.886907 (E_RNA)
where:
Base-Base interactions energy: -431.160
where: short stacking energy: -171.788
Base-Backbone interact. energy: -0.756
local terms energy: -196.971287
where:
bonds (distance) C4'-P energy: -46.704
bonds (distance) P-C4' energy: -50.359
flat angles C4'-P-C4' energy: -59.807
flat angles P-C4'-P energy: -15.222
tors. eta vs tors. theta energy: -24.879
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1072.810411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.810411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.256922 (E_RNA)
where:
Base-Base interactions energy: -752.617
where: short stacking energy: -310.100
Base-Backbone interact. energy: -0.445
local terms energy: -323.194947
where:
bonds (distance) C4'-P energy: -61.474
bonds (distance) P-C4' energy: -65.594
flat angles C4'-P-C4' energy: -71.420
flat angles P-C4'-P energy: -45.519
tors. eta vs tors. theta energy: -79.188
Dist. restrs. and SS energy: 3.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1025.989578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.989578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.754683 (E_RNA)
where:
Base-Base interactions energy: -704.593
where: short stacking energy: -296.894
Base-Backbone interact. energy: -1.385
local terms energy: -322.777136
where:
bonds (distance) C4'-P energy: -53.616
bonds (distance) P-C4' energy: -64.632
flat angles C4'-P-C4' energy: -71.280
flat angles P-C4'-P energy: -46.889
tors. eta vs tors. theta energy: -86.360
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -975.371936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.371936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.937575 (E_RNA)
where:
Base-Base interactions energy: -660.663
where: short stacking energy: -283.241
Base-Backbone interact. energy: -0.702
local terms energy: -314.572148
where:
bonds (distance) C4'-P energy: -55.323
bonds (distance) P-C4' energy: -72.132
flat angles C4'-P-C4' energy: -66.709
flat angles P-C4'-P energy: -40.958
tors. eta vs tors. theta energy: -79.450
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -958.403644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.403644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.958871 (E_RNA)
where:
Base-Base interactions energy: -658.536
where: short stacking energy: -279.557
Base-Backbone interact. energy: -0.424
local terms energy: -299.998788
where:
bonds (distance) C4'-P energy: -58.360
bonds (distance) P-C4' energy: -58.528
flat angles C4'-P-C4' energy: -64.732
flat angles P-C4'-P energy: -41.196
tors. eta vs tors. theta energy: -77.183
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -909.838332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.838332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.680603 (E_RNA)
where:
Base-Base interactions energy: -646.901
where: short stacking energy: -265.554
Base-Backbone interact. energy: -1.035
local terms energy: -262.744996
where:
bonds (distance) C4'-P energy: -49.990
bonds (distance) P-C4' energy: -58.308
flat angles C4'-P-C4' energy: -63.843
flat angles P-C4'-P energy: -30.713
tors. eta vs tors. theta energy: -59.890
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -826.604045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.604045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.309147 (E_RNA)
where:
Base-Base interactions energy: -571.950
where: short stacking energy: -246.258
Base-Backbone interact. energy: 1.495
local terms energy: -256.853489
where:
bonds (distance) C4'-P energy: -46.465
bonds (distance) P-C4' energy: -58.199
flat angles C4'-P-C4' energy: -58.220
flat angles P-C4'-P energy: -36.432
tors. eta vs tors. theta energy: -57.537
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -796.418065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.418065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.977467 (E_RNA)
where:
Base-Base interactions energy: -519.982
where: short stacking energy: -218.533
Base-Backbone interact. energy: -0.343
local terms energy: -276.653234
where:
bonds (distance) C4'-P energy: -48.436
bonds (distance) P-C4' energy: -64.511
flat angles C4'-P-C4' energy: -63.877
flat angles P-C4'-P energy: -41.469
tors. eta vs tors. theta energy: -58.360
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: 9
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -742.736045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.736045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.927793 (E_RNA)
where:
Base-Base interactions energy: -482.000
where: short stacking energy: -209.414
Base-Backbone interact. energy: -2.695
local terms energy: -259.233207
where:
bonds (distance) C4'-P energy: -60.943
bonds (distance) P-C4' energy: -62.048
flat angles C4'-P-C4' energy: -58.267
flat angles P-C4'-P energy: -43.023
tors. eta vs tors. theta energy: -34.953
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -710.604326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.604326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.099932 (E_RNA)
where:
Base-Base interactions energy: -492.574
where: short stacking energy: -214.362
Base-Backbone interact. energy: 0.843
local terms energy: -219.368517
where:
bonds (distance) C4'-P energy: -48.147
bonds (distance) P-C4' energy: -59.715
flat angles C4'-P-C4' energy: -40.789
flat angles P-C4'-P energy: -37.101
tors. eta vs tors. theta energy: -33.617
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -654.047337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.047337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.138540 (E_RNA)
where:
Base-Base interactions energy: -439.764
where: short stacking energy: -170.003
Base-Backbone interact. energy: -0.828
local terms energy: -215.546448
where:
bonds (distance) C4'-P energy: -43.264
bonds (distance) P-C4' energy: -61.574
flat angles C4'-P-C4' energy: -51.764
flat angles P-C4'-P energy: -36.431
tors. eta vs tors. theta energy: -22.513
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1081.499699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.499699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.771869 (E_RNA)
where:
Base-Base interactions energy: -766.732
where: short stacking energy: -312.112
Base-Backbone interact. energy: -2.205
local terms energy: -314.834723
where:
bonds (distance) C4'-P energy: -63.523
bonds (distance) P-C4' energy: -65.677
flat angles C4'-P-C4' energy: -69.418
flat angles P-C4'-P energy: -45.427
tors. eta vs tors. theta energy: -70.790
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1014.437216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.437216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.677319 (E_RNA)
where:
Base-Base interactions energy: -673.091
where: short stacking energy: -286.802
Base-Backbone interact. energy: -2.462
local terms energy: -339.124398
where:
bonds (distance) C4'-P energy: -63.989
bonds (distance) P-C4' energy: -73.338
flat angles C4'-P-C4' energy: -70.222
flat angles P-C4'-P energy: -51.884
tors. eta vs tors. theta energy: -79.692
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -970.645193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.645193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.879568 (E_RNA)
where:
Base-Base interactions energy: -683.351
where: short stacking energy: -282.418
Base-Backbone interact. energy: -0.308
local terms energy: -287.220643
where:
bonds (distance) C4'-P energy: -53.454
bonds (distance) P-C4' energy: -61.129
flat angles C4'-P-C4' energy: -63.555
flat angles P-C4'-P energy: -38.569
tors. eta vs tors. theta energy: -70.514
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -997.274543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.274543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.544661 (E_RNA)
where:
Base-Base interactions energy: -700.808
where: short stacking energy: -304.071
Base-Backbone interact. energy: 1.028
local terms energy: -297.763778
where:
bonds (distance) C4'-P energy: -51.851
bonds (distance) P-C4' energy: -56.916
flat angles C4'-P-C4' energy: -67.917
flat angles P-C4'-P energy: -39.588
tors. eta vs tors. theta energy: -81.493
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -916.795185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.795185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.704940 (E_RNA)
where:
Base-Base interactions energy: -639.568
where: short stacking energy: -251.170
Base-Backbone interact. energy: 2.463
local terms energy: -282.599803
where:
bonds (distance) C4'-P energy: -50.254
bonds (distance) P-C4' energy: -64.140
flat angles C4'-P-C4' energy: -60.804
flat angles P-C4'-P energy: -44.477
tors. eta vs tors. theta energy: -62.925
Dist. restrs. and SS energy: 2.910 (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: 4
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -852.385771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.385771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.074353 (E_RNA)
where:
Base-Base interactions energy: -572.085
where: short stacking energy: -249.990
Base-Backbone interact. energy: -1.578
local terms energy: -279.410948
where:
bonds (distance) C4'-P energy: -62.770
bonds (distance) P-C4' energy: -64.892
flat angles C4'-P-C4' energy: -60.625
flat angles P-C4'-P energy: -37.122
tors. eta vs tors. theta energy: -54.002
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -776.893490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.893490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.101095 (E_RNA)
where:
Base-Base interactions energy: -520.256
where: short stacking energy: -227.426
Base-Backbone interact. energy: -1.020
local terms energy: -256.825132
where:
bonds (distance) C4'-P energy: -51.725
bonds (distance) P-C4' energy: -59.895
flat angles C4'-P-C4' energy: -65.817
flat angles P-C4'-P energy: -38.312
tors. eta vs tors. theta energy: -41.076
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -739.626295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.626295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.009541 (E_RNA)
where:
Base-Base interactions energy: -501.303
where: short stacking energy: -204.378
Base-Backbone interact. energy: -2.761
local terms energy: -239.945858
where:
bonds (distance) C4'-P energy: -37.903
bonds (distance) P-C4' energy: -58.439
flat angles C4'-P-C4' energy: -59.347
flat angles P-C4'-P energy: -39.207
tors. eta vs tors. theta energy: -45.051
Dist. restrs. and SS energy: 4.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -725.788071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.788071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.443098 (E_RNA)
where:
Base-Base interactions energy: -510.313
where: short stacking energy: -204.643
Base-Backbone interact. energy: 3.403
local terms energy: -219.533590
where:
bonds (distance) C4'-P energy: -39.738
bonds (distance) P-C4' energy: -58.685
flat angles C4'-P-C4' energy: -46.652
flat angles P-C4'-P energy: -35.735
tors. eta vs tors. theta energy: -38.724
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -661.796132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.796132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.181846 (E_RNA)
where:
Base-Base interactions energy: -441.404
where: short stacking energy: -166.342
Base-Backbone interact. energy: -2.462
local terms energy: -218.316443
where:
bonds (distance) C4'-P energy: -53.250
bonds (distance) P-C4' energy: -39.102
flat angles C4'-P-C4' energy: -65.040
flat angles P-C4'-P energy: -32.040
tors. eta vs tors. theta energy: -28.886
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1077.951987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.951987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.655285 (E_RNA)
where:
Base-Base interactions energy: -738.909
where: short stacking energy: -306.559
Base-Backbone interact. energy: -2.382
local terms energy: -337.364551
where:
bonds (distance) C4'-P energy: -67.443
bonds (distance) P-C4' energy: -66.038
flat angles C4'-P-C4' energy: -73.272
flat angles P-C4'-P energy: -55.031
tors. eta vs tors. theta energy: -75.580
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -999.272026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.272026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.800453 (E_RNA)
where:
Base-Base interactions energy: -675.544
where: short stacking energy: -285.264
Base-Backbone interact. energy: 0.092
local terms energy: -324.348765
where:
bonds (distance) C4'-P energy: -73.494
bonds (distance) P-C4' energy: -63.232
flat angles C4'-P-C4' energy: -65.573
flat angles P-C4'-P energy: -46.847
tors. eta vs tors. theta energy: -75.202
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1007.260959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.260959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.556463 (E_RNA)
where:
Base-Base interactions energy: -696.896
where: short stacking energy: -291.872
Base-Backbone interact. energy: 3.712
local terms energy: -316.373287
where:
bonds (distance) C4'-P energy: -63.849
bonds (distance) P-C4' energy: -56.836
flat angles C4'-P-C4' energy: -66.780
flat angles P-C4'-P energy: -47.509
tors. eta vs tors. theta energy: -81.400
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -953.521170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.521170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.915676 (E_RNA)
where:
Base-Base interactions energy: -666.476
where: short stacking energy: -279.915
Base-Backbone interact. energy: -0.774
local terms energy: -286.665006
where:
bonds (distance) C4'-P energy: -56.905
bonds (distance) P-C4' energy: -51.226
flat angles C4'-P-C4' energy: -67.403
flat angles P-C4'-P energy: -43.961
tors. eta vs tors. theta energy: -67.170
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -888.696290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.696290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.113881 (E_RNA)
where:
Base-Base interactions energy: -584.494
where: short stacking energy: -260.391
Base-Backbone interact. energy: 0.009
local terms energy: -304.629053
where:
bonds (distance) C4'-P energy: -57.808
bonds (distance) P-C4' energy: -68.251
flat angles C4'-P-C4' energy: -60.269
flat angles P-C4'-P energy: -42.851
tors. eta vs tors. theta energy: -75.451
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -842.049775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.049775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.418357 (E_RNA)
where:
Base-Base interactions energy: -577.735
where: short stacking energy: -244.302
Base-Backbone interact. energy: -1.458
local terms energy: -263.225225
where:
bonds (distance) C4'-P energy: -52.756
bonds (distance) P-C4' energy: -62.017
flat angles C4'-P-C4' energy: -58.746
flat angles P-C4'-P energy: -42.356
tors. eta vs tors. theta energy: -47.351
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -793.226646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.226646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.835468 (E_RNA)
where:
Base-Base interactions energy: -539.150
where: short stacking energy: -236.326
Base-Backbone interact. energy: -0.317
local terms energy: -254.368459
where:
bonds (distance) C4'-P energy: -52.292
bonds (distance) P-C4' energy: -41.474
flat angles C4'-P-C4' energy: -59.238
flat angles P-C4'-P energy: -40.363
tors. eta vs tors. theta energy: -61.001
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -765.367083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.367083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.860511 (E_RNA)
where:
Base-Base interactions energy: -508.614
where: short stacking energy: -223.871
Base-Backbone interact. energy: -3.570
local terms energy: -253.676532
where:
bonds (distance) C4'-P energy: -52.555
bonds (distance) P-C4' energy: -54.925
flat angles C4'-P-C4' energy: -52.291
flat angles P-C4'-P energy: -41.086
tors. eta vs tors. theta energy: -52.819
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -711.358522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.358522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.490080 (E_RNA)
where:
Base-Base interactions energy: -491.229
where: short stacking energy: -200.651
Base-Backbone interact. energy: -0.890
local terms energy: -224.371133
where:
bonds (distance) C4'-P energy: -46.983
bonds (distance) P-C4' energy: -56.618
flat angles C4'-P-C4' energy: -53.223
flat angles P-C4'-P energy: -31.034
tors. eta vs tors. theta energy: -36.512
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: 10, replica: 10
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -651.260891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.260891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.415333 (E_RNA)
where:
Base-Base interactions energy: -442.128
where: short stacking energy: -173.787
Base-Backbone interact. energy: -1.137
local terms energy: -212.150099
where:
bonds (distance) C4'-P energy: -53.151
bonds (distance) P-C4' energy: -53.018
flat angles C4'-P-C4' energy: -61.496
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -25.683
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: 1, replica: 6
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1078.766675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.766675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.735823 (E_RNA)
where:
Base-Base interactions energy: -739.861
where: short stacking energy: -303.164
Base-Backbone interact. energy: -2.055
local terms energy: -337.819007
where:
bonds (distance) C4'-P energy: -71.557
bonds (distance) P-C4' energy: -65.569
flat angles C4'-P-C4' energy: -73.919
flat angles P-C4'-P energy: -55.657
tors. eta vs tors. theta energy: -71.118
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1049.450670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.450670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.155440 (E_RNA)
where:
Base-Base interactions energy: -732.067
where: short stacking energy: -307.654
Base-Backbone interact. energy: -3.801
local terms energy: -317.287525
where:
bonds (distance) C4'-P energy: -65.667
bonds (distance) P-C4' energy: -45.572
flat angles C4'-P-C4' energy: -74.382
flat angles P-C4'-P energy: -53.045
tors. eta vs tors. theta energy: -78.621
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: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -991.441652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.441652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.022868 (E_RNA)
where:
Base-Base interactions energy: -665.188
where: short stacking energy: -285.052
Base-Backbone interact. energy: 0.237
local terms energy: -327.071088
where:
bonds (distance) C4'-P energy: -60.083
bonds (distance) P-C4' energy: -72.527
flat angles C4'-P-C4' energy: -67.802
flat angles P-C4'-P energy: -45.749
tors. eta vs tors. theta energy: -80.910
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -944.245047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.245047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.515496 (E_RNA)
where:
Base-Base interactions energy: -657.271
where: short stacking energy: -274.763
Base-Backbone interact. energy: -0.760
local terms energy: -286.484470
where:
bonds (distance) C4'-P energy: -51.181
bonds (distance) P-C4' energy: -68.175
flat angles C4'-P-C4' energy: -67.429
flat angles P-C4'-P energy: -35.978
tors. eta vs tors. theta energy: -63.721
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -929.664879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.664879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.830307 (E_RNA)
where:
Base-Base interactions energy: -646.204
where: short stacking energy: -280.261
Base-Backbone interact. energy: 0.273
local terms energy: -286.899405
where:
bonds (distance) C4'-P energy: -58.513
bonds (distance) P-C4' energy: -63.843
flat angles C4'-P-C4' energy: -58.381
flat angles P-C4'-P energy: -36.954
tors. eta vs tors. theta energy: -69.209
Dist. restrs. and SS energy: 3.165 (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: 7
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -859.088081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.088081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.310683 (E_RNA)
where:
Base-Base interactions energy: -595.244
where: short stacking energy: -240.001
Base-Backbone interact. energy: 0.220
local terms energy: -264.287229
where:
bonds (distance) C4'-P energy: -52.521
bonds (distance) P-C4' energy: -56.872
flat angles C4'-P-C4' energy: -61.295
flat angles P-C4'-P energy: -48.037
tors. eta vs tors. theta energy: -45.562
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -812.803677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.803677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.014981 (E_RNA)
where:
Base-Base interactions energy: -542.377
where: short stacking energy: -230.933
Base-Backbone interact. energy: -0.207
local terms energy: -270.431651
where:
bonds (distance) C4'-P energy: -60.719
bonds (distance) P-C4' energy: -51.931
flat angles C4'-P-C4' energy: -68.668
flat angles P-C4'-P energy: -35.164
tors. eta vs tors. theta energy: -53.949
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -797.773422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.773422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.211699 (E_RNA)
where:
Base-Base interactions energy: -544.827
where: short stacking energy: -232.607
Base-Backbone interact. energy: -1.478
local terms energy: -251.906923
where:
bonds (distance) C4'-P energy: -47.423
bonds (distance) P-C4' energy: -53.048
flat angles C4'-P-C4' energy: -62.117
flat angles P-C4'-P energy: -28.653
tors. eta vs tors. theta energy: -60.666
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -709.762454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.762454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.346474 (E_RNA)
where:
Base-Base interactions energy: -484.630
where: short stacking energy: -196.098
Base-Backbone interact. energy: -1.097
local terms energy: -224.619776
where:
bonds (distance) C4'-P energy: -50.237
bonds (distance) P-C4' energy: -59.418
flat angles C4'-P-C4' energy: -47.392
flat angles P-C4'-P energy: -41.111
tors. eta vs tors. theta energy: -26.462
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -662.683538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.683538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.350452 (E_RNA)
where:
Base-Base interactions energy: -449.196
where: short stacking energy: -192.445
Base-Backbone interact. energy: 1.446
local terms energy: -215.600809
where:
bonds (distance) C4'-P energy: -46.473
bonds (distance) P-C4' energy: -51.286
flat angles C4'-P-C4' energy: -57.698
flat angles P-C4'-P energy: -37.742
tors. eta vs tors. theta energy: -22.402
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: 1, replica: 6
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1068.754247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.754247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.463728 (E_RNA)
where:
Base-Base interactions energy: -756.635
where: short stacking energy: -302.576
Base-Backbone interact. energy: -0.128
local terms energy: -317.700500
where:
bonds (distance) C4'-P energy: -67.916
bonds (distance) P-C4' energy: -66.153
flat angles C4'-P-C4' energy: -68.412
flat angles P-C4'-P energy: -45.125
tors. eta vs tors. theta energy: -70.094
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: 2, replica: 1
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1008.819196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.819196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.962998 (E_RNA)
where:
Base-Base interactions energy: -695.904
where: short stacking energy: -282.630
Base-Backbone interact. energy: 0.188
local terms energy: -313.246588
where:
bonds (distance) C4'-P energy: -62.446
bonds (distance) P-C4' energy: -64.949
flat angles C4'-P-C4' energy: -62.702
flat angles P-C4'-P energy: -53.076
tors. eta vs tors. theta energy: -70.073
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1003.084577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.084577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.172989 (E_RNA)
where:
Base-Base interactions energy: -675.933
where: short stacking energy: -297.197
Base-Backbone interact. energy: 0.431
local terms energy: -327.670862
where:
bonds (distance) C4'-P energy: -56.897
bonds (distance) P-C4' energy: -69.949
flat angles C4'-P-C4' energy: -74.365
flat angles P-C4'-P energy: -45.077
tors. eta vs tors. theta energy: -81.383
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -956.958194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.958194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.024513 (E_RNA)
where:
Base-Base interactions energy: -657.820
where: short stacking energy: -268.200
Base-Backbone interact. energy: -2.108
local terms energy: -297.096860
where:
bonds (distance) C4'-P energy: -52.702
bonds (distance) P-C4' energy: -63.528
flat angles C4'-P-C4' energy: -67.153
flat angles P-C4'-P energy: -51.363
tors. eta vs tors. theta energy: -62.351
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -918.737136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.737136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.969331 (E_RNA)
where:
Base-Base interactions energy: -639.831
where: short stacking energy: -268.634
Base-Backbone interact. energy: -1.364
local terms energy: -280.774837
where:
bonds (distance) C4'-P energy: -59.009
bonds (distance) P-C4' energy: -54.497
flat angles C4'-P-C4' energy: -67.594
flat angles P-C4'-P energy: -35.931
tors. eta vs tors. theta energy: -63.744
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -855.932654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.932654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.218484 (E_RNA)
where:
Base-Base interactions energy: -600.218
where: short stacking energy: -256.179
Base-Backbone interact. energy: 10.093
local terms energy: -268.094251
where:
bonds (distance) C4'-P energy: -58.993
bonds (distance) P-C4' energy: -42.675
flat angles C4'-P-C4' energy: -58.169
flat angles P-C4'-P energy: -43.781
tors. eta vs tors. theta energy: -64.475
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: 7, replica: 9
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -835.558233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.558233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.044380 (E_RNA)
where:
Base-Base interactions energy: -571.702
where: short stacking energy: -246.570
Base-Backbone interact. energy: -0.004
local terms energy: -264.338896
where:
bonds (distance) C4'-P energy: -45.571
bonds (distance) P-C4' energy: -58.090
flat angles C4'-P-C4' energy: -62.944
flat angles P-C4'-P energy: -43.784
tors. eta vs tors. theta energy: -53.950
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -753.130276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.130276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.329774 (E_RNA)
where:
Base-Base interactions energy: -502.573
where: short stacking energy: -217.622
Base-Backbone interact. energy: -3.259
local terms energy: -247.497363
where:
bonds (distance) C4'-P energy: -54.572
bonds (distance) P-C4' energy: -57.668
flat angles C4'-P-C4' energy: -66.470
flat angles P-C4'-P energy: -24.723
tors. eta vs tors. theta energy: -44.066
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -689.680029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.680029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.554190 (E_RNA)
where:
Base-Base interactions energy: -469.645
where: short stacking energy: -203.291
Base-Backbone interact. energy: -0.156
local terms energy: -220.753453
where:
bonds (distance) C4'-P energy: -45.852
bonds (distance) P-C4' energy: -48.910
flat angles C4'-P-C4' energy: -59.178
flat angles P-C4'-P energy: -31.416
tors. eta vs tors. theta energy: -35.397
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -661.235342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.235342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.380071 (E_RNA)
where:
Base-Base interactions energy: -449.052
where: short stacking energy: -206.071
Base-Backbone interact. energy: 1.389
local terms energy: -214.716160
where:
bonds (distance) C4'-P energy: -44.985
bonds (distance) P-C4' energy: -38.097
flat angles C4'-P-C4' energy: -66.143
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -41.746
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1080.565970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.565970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.337095 (E_RNA)
where:
Base-Base interactions energy: -754.015
where: short stacking energy: -310.557
Base-Backbone interact. energy: -1.782
local terms energy: -326.540748
where:
bonds (distance) C4'-P energy: -63.792
bonds (distance) P-C4' energy: -67.874
flat angles C4'-P-C4' energy: -74.790
flat angles P-C4'-P energy: -47.057
tors. eta vs tors. theta energy: -73.028
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1002.442300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.442300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.602772 (E_RNA)
where:
Base-Base interactions energy: -680.185
where: short stacking energy: -281.352
Base-Backbone interact. energy: 3.344
local terms energy: -326.762367
where:
bonds (distance) C4'-P energy: -60.076
bonds (distance) P-C4' energy: -71.327
flat angles C4'-P-C4' energy: -64.289
flat angles P-C4'-P energy: -50.533
tors. eta vs tors. theta energy: -80.538
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -994.289090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.289090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.425312 (E_RNA)
where:
Base-Base interactions energy: -690.424
where: short stacking energy: -294.927
Base-Backbone interact. energy: -0.883
local terms energy: -303.118242
where:
bonds (distance) C4'-P energy: -49.841
bonds (distance) P-C4' energy: -67.691
flat angles C4'-P-C4' energy: -69.102
flat angles P-C4'-P energy: -34.506
tors. eta vs tors. theta energy: -81.977
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -939.283206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.283206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.370911 (E_RNA)
where:
Base-Base interactions energy: -651.704
where: short stacking energy: -282.725
Base-Backbone interact. energy: 0.341
local terms energy: -288.007560
where:
bonds (distance) C4'-P energy: -65.291
bonds (distance) P-C4' energy: -59.704
flat angles C4'-P-C4' energy: -56.695
flat angles P-C4'-P energy: -35.305
tors. eta vs tors. theta energy: -71.013
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -904.237815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.237815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.585477 (E_RNA)
where:
Base-Base interactions energy: -643.164
where: short stacking energy: -268.177
Base-Backbone interact. energy: -2.025
local terms energy: -259.396255
where:
bonds (distance) C4'-P energy: -49.382
bonds (distance) P-C4' energy: -61.238
flat angles C4'-P-C4' energy: -68.829
flat angles P-C4'-P energy: -30.333
tors. eta vs tors. theta energy: -49.614
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -847.708397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.708397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.128366 (E_RNA)
where:
Base-Base interactions energy: -577.228
where: short stacking energy: -253.759
Base-Backbone interact. energy: -1.506
local terms energy: -269.394455
where:
bonds (distance) C4'-P energy: -55.741
bonds (distance) P-C4' energy: -51.156
flat angles C4'-P-C4' energy: -55.108
flat angles P-C4'-P energy: -37.479
tors. eta vs tors. theta energy: -69.910
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -790.242865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.242865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.920503 (E_RNA)
where:
Base-Base interactions energy: -510.258
where: short stacking energy: -227.524
Base-Backbone interact. energy: -0.811
local terms energy: -279.851488
where:
bonds (distance) C4'-P energy: -60.205
bonds (distance) P-C4' energy: -57.854
flat angles C4'-P-C4' energy: -62.487
flat angles P-C4'-P energy: -38.979
tors. eta vs tors. theta energy: -60.326
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -789.631177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.631177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.870197 (E_RNA)
where:
Base-Base interactions energy: -562.538
where: short stacking energy: -239.538
Base-Backbone interact. energy: -0.750
local terms energy: -230.581948
where:
bonds (distance) C4'-P energy: -53.371
bonds (distance) P-C4' energy: -48.116
flat angles C4'-P-C4' energy: -55.585
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -52.971
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: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -725.612563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.612563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.788225 (E_RNA)
where:
Base-Base interactions energy: -496.958
where: short stacking energy: -219.923
Base-Backbone interact. energy: 2.268
local terms energy: -232.098940
where:
bonds (distance) C4'-P energy: -43.701
bonds (distance) P-C4' energy: -59.604
flat angles C4'-P-C4' energy: -55.628
flat angles P-C4'-P energy: -24.144
tors. eta vs tors. theta energy: -49.022
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -655.014699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.014699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.548706 (E_RNA)
where:
Base-Base interactions energy: -434.805
where: short stacking energy: -184.393
Base-Backbone interact. energy: -0.826
local terms energy: -219.918455
where:
bonds (distance) C4'-P energy: -49.274
bonds (distance) P-C4' energy: -55.597
flat angles C4'-P-C4' energy: -54.044
flat angles P-C4'-P energy: -34.370
tors. eta vs tors. theta energy: -26.633
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1068.488129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.488129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.106712 (E_RNA)
where:
Base-Base interactions energy: -737.025
where: short stacking energy: -310.190
Base-Backbone interact. energy: -2.466
local terms energy: -330.616503
where:
bonds (distance) C4'-P energy: -63.341
bonds (distance) P-C4' energy: -65.454
flat angles C4'-P-C4' energy: -72.903
flat angles P-C4'-P energy: -52.409
tors. eta vs tors. theta energy: -76.510
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1036.608070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.608070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.962941 (E_RNA)
where:
Base-Base interactions energy: -714.345
where: short stacking energy: -304.231
Base-Backbone interact. energy: 0.295
local terms energy: -322.912525
where:
bonds (distance) C4'-P energy: -62.707
bonds (distance) P-C4' energy: -67.016
flat angles C4'-P-C4' energy: -66.994
flat angles P-C4'-P energy: -49.004
tors. eta vs tors. theta energy: -77.191
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -988.893174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.893174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.532657 (E_RNA)
where:
Base-Base interactions energy: -679.056
where: short stacking energy: -300.218
Base-Backbone interact. energy: -0.069
local terms energy: -310.407715
where:
bonds (distance) C4'-P energy: -66.627
bonds (distance) P-C4' energy: -53.833
flat angles C4'-P-C4' energy: -63.591
flat angles P-C4'-P energy: -44.904
tors. eta vs tors. theta energy: -81.452
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -919.808915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.808915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.141649 (E_RNA)
where:
Base-Base interactions energy: -625.960
where: short stacking energy: -258.106
Base-Backbone interact. energy: 0.243
local terms energy: -294.423958
where:
bonds (distance) C4'-P energy: -58.030
bonds (distance) P-C4' energy: -60.803
flat angles C4'-P-C4' energy: -62.256
flat angles P-C4'-P energy: -41.630
tors. eta vs tors. theta energy: -71.705
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -863.791968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.791968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.080874 (E_RNA)
where:
Base-Base interactions energy: -581.176
where: short stacking energy: -258.834
Base-Backbone interact. energy: -1.569
local terms energy: -281.335271
where:
bonds (distance) C4'-P energy: -60.603
bonds (distance) P-C4' energy: -51.226
flat angles C4'-P-C4' energy: -63.375
flat angles P-C4'-P energy: -43.094
tors. eta vs tors. theta energy: -63.038
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -892.267644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.267644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.453184 (E_RNA)
where:
Base-Base interactions energy: -623.950
where: short stacking energy: -245.701
Base-Backbone interact. energy: -0.006
local terms energy: -269.497160
where:
bonds (distance) C4'-P energy: -55.613
bonds (distance) P-C4' energy: -57.226
flat angles C4'-P-C4' energy: -62.293
flat angles P-C4'-P energy: -39.119
tors. eta vs tors. theta energy: -55.246
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -800.600140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.600140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.326027 (E_RNA)
where:
Base-Base interactions energy: -535.574
where: short stacking energy: -246.241
Base-Backbone interact. energy: -0.901
local terms energy: -264.850489
where:
bonds (distance) C4'-P energy: -45.748
bonds (distance) P-C4' energy: -64.863
flat angles C4'-P-C4' energy: -54.623
flat angles P-C4'-P energy: -40.583
tors. eta vs tors. theta energy: -59.033
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -746.889724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.889724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.076598 (E_RNA)
where:
Base-Base interactions energy: -521.288
where: short stacking energy: -222.035
Base-Backbone interact. energy: -0.687
local terms energy: -225.101646
where:
bonds (distance) C4'-P energy: -48.690
bonds (distance) P-C4' energy: -44.630
flat angles C4'-P-C4' energy: -54.087
flat angles P-C4'-P energy: -33.612
tors. eta vs tors. theta energy: -44.083
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -697.490141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.490141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.266711 (E_RNA)
where:
Base-Base interactions energy: -474.510
where: short stacking energy: -191.128
Base-Backbone interact. energy: -0.345
local terms energy: -226.411159
where:
bonds (distance) C4'-P energy: -49.735
bonds (distance) P-C4' energy: -61.153
flat angles C4'-P-C4' energy: -52.920
flat angles P-C4'-P energy: -24.548
tors. eta vs tors. theta energy: -38.055
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: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -668.523982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.523982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.563413 (E_RNA)
where:
Base-Base interactions energy: -455.427
where: short stacking energy: -188.849
Base-Backbone interact. energy: 0.465
local terms energy: -216.602146
where:
bonds (distance) C4'-P energy: -61.511
bonds (distance) P-C4' energy: -57.273
flat angles C4'-P-C4' energy: -40.794
flat angles P-C4'-P energy: -30.112
tors. eta vs tors. theta energy: -26.912
Dist. restrs. and SS energy: 3.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1092.882806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.882806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.332063 (E_RNA)
where:
Base-Base interactions energy: -765.688
where: short stacking energy: -321.979
Base-Backbone interact. energy: -1.210
local terms energy: -327.433735
where:
bonds (distance) C4'-P energy: -56.684
bonds (distance) P-C4' energy: -69.887
flat angles C4'-P-C4' energy: -66.068
flat angles P-C4'-P energy: -50.834
tors. eta vs tors. theta energy: -83.961
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -994.111071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.111071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.574319 (E_RNA)
where:
Base-Base interactions energy: -691.336
where: short stacking energy: -294.210
Base-Backbone interact. energy: -0.121
local terms energy: -303.117826
where:
bonds (distance) C4'-P energy: -58.434
bonds (distance) P-C4' energy: -61.075
flat angles C4'-P-C4' energy: -64.321
flat angles P-C4'-P energy: -45.975
tors. eta vs tors. theta energy: -73.313
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1001.045681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.045681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.777397 (E_RNA)
where:
Base-Base interactions energy: -690.400
where: short stacking energy: -289.496
Base-Backbone interact. energy: -1.869
local terms energy: -309.508228
where:
bonds (distance) C4'-P energy: -61.084
bonds (distance) P-C4' energy: -59.997
flat angles C4'-P-C4' energy: -65.337
flat angles P-C4'-P energy: -47.737
tors. eta vs tors. theta energy: -75.353
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -879.494266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.494266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.715926 (E_RNA)
where:
Base-Base interactions energy: -602.748
where: short stacking energy: -251.706
Base-Backbone interact. energy: -1.339
local terms energy: -275.628886
where:
bonds (distance) C4'-P energy: -53.791
bonds (distance) P-C4' energy: -60.931
flat angles C4'-P-C4' energy: -57.153
flat angles P-C4'-P energy: -44.625
tors. eta vs tors. theta energy: -59.129
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -855.971648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.971648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.203575 (E_RNA)
where:
Base-Base interactions energy: -586.701
where: short stacking energy: -260.089
Base-Backbone interact. energy: 1.600
local terms energy: -271.102606
where:
bonds (distance) C4'-P energy: -55.114
bonds (distance) P-C4' energy: -56.261
flat angles C4'-P-C4' energy: -62.314
flat angles P-C4'-P energy: -37.781
tors. eta vs tors. theta energy: -59.632
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -888.819900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.819900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.353144 (E_RNA)
where:
Base-Base interactions energy: -593.919
where: short stacking energy: -252.937
Base-Backbone interact. energy: 1.508
local terms energy: -296.941412
where:
bonds (distance) C4'-P energy: -55.381
bonds (distance) P-C4' energy: -72.043
flat angles C4'-P-C4' energy: -67.142
flat angles P-C4'-P energy: -39.499
tors. eta vs tors. theta energy: -62.876
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -783.138659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.138659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.854231 (E_RNA)
where:
Base-Base interactions energy: -538.929
where: short stacking energy: -226.099
Base-Backbone interact. energy: -0.862
local terms energy: -244.063284
where:
bonds (distance) C4'-P energy: -40.898
bonds (distance) P-C4' energy: -60.241
flat angles C4'-P-C4' energy: -61.485
flat angles P-C4'-P energy: -27.039
tors. eta vs tors. theta energy: -54.400
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -758.168188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.168188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.174142 (E_RNA)
where:
Base-Base interactions energy: -503.568
where: short stacking energy: -210.215
Base-Backbone interact. energy: 1.481
local terms energy: -257.086788
where:
bonds (distance) C4'-P energy: -58.600
bonds (distance) P-C4' energy: -64.804
flat angles C4'-P-C4' energy: -55.879
flat angles P-C4'-P energy: -40.266
tors. eta vs tors. theta energy: -37.538
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -703.481047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.481047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.175133 (E_RNA)
where:
Base-Base interactions energy: -481.104
where: short stacking energy: -207.431
Base-Backbone interact. energy: 1.734
local terms energy: -225.804913
where:
bonds (distance) C4'-P energy: -54.377
bonds (distance) P-C4' energy: -53.032
flat angles C4'-P-C4' energy: -37.859
flat angles P-C4'-P energy: -33.314
tors. eta vs tors. theta energy: -47.223
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -670.693945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.693945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.390176 (E_RNA)
where:
Base-Base interactions energy: -453.843
where: short stacking energy: -184.776
Base-Backbone interact. energy: -1.385
local terms energy: -216.162571
where:
bonds (distance) C4'-P energy: -53.974
bonds (distance) P-C4' energy: -60.428
flat angles C4'-P-C4' energy: -51.458
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -29.350
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1091.885847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.885847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.431081 (E_RNA)
where:
Base-Base interactions energy: -782.373
where: short stacking energy: -326.716
Base-Backbone interact. energy: 3.334
local terms energy: -313.392494
where:
bonds (distance) C4'-P energy: -61.105
bonds (distance) P-C4' energy: -65.429
flat angles C4'-P-C4' energy: -63.614
flat angles P-C4'-P energy: -44.963
tors. eta vs tors. theta energy: -78.281
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: 2, replica: 2
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1030.889572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.889572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.047505 (E_RNA)
where:
Base-Base interactions energy: -700.478
where: short stacking energy: -287.827
Base-Backbone interact. energy: -2.013
local terms energy: -328.556219
where:
bonds (distance) C4'-P energy: -55.837
bonds (distance) P-C4' energy: -73.730
flat angles C4'-P-C4' energy: -73.896
flat angles P-C4'-P energy: -46.653
tors. eta vs tors. theta energy: -78.439
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1018.821155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.821155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.974322 (E_RNA)
where:
Base-Base interactions energy: -697.593
where: short stacking energy: -297.472
Base-Backbone interact. energy: -2.537
local terms energy: -321.844689
where:
bonds (distance) C4'-P energy: -67.990
bonds (distance) P-C4' energy: -69.102
flat angles C4'-P-C4' energy: -67.222
flat angles P-C4'-P energy: -39.666
tors. eta vs tors. theta energy: -77.865
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: 4, replica: 4
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -862.020673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.020673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.845960 (E_RNA)
where:
Base-Base interactions energy: -589.438
where: short stacking energy: -258.901
Base-Backbone interact. energy: -0.470
local terms energy: -275.938460
where:
bonds (distance) C4'-P energy: -51.747
bonds (distance) P-C4' energy: -68.330
flat angles C4'-P-C4' energy: -53.225
flat angles P-C4'-P energy: -39.527
tors. eta vs tors. theta energy: -63.110
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: 5, replica: 7
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -939.276636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.276636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.811238 (E_RNA)
where:
Base-Base interactions energy: -654.218
where: short stacking energy: -293.747
Base-Backbone interact. energy: 3.948
local terms energy: -289.542017
where:
bonds (distance) C4'-P energy: -60.153
bonds (distance) P-C4' energy: -61.183
flat angles C4'-P-C4' energy: -71.240
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -70.013
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -842.896013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.896013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.464370 (E_RNA)
where:
Base-Base interactions energy: -579.320
where: short stacking energy: -250.122
Base-Backbone interact. energy: 3.004
local terms energy: -267.148758
where:
bonds (distance) C4'-P energy: -50.690
bonds (distance) P-C4' energy: -61.539
flat angles C4'-P-C4' energy: -63.267
flat angles P-C4'-P energy: -30.395
tors. eta vs tors. theta energy: -61.258
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -795.207322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.207322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.374922 (E_RNA)
where:
Base-Base interactions energy: -548.531
where: short stacking energy: -242.356
Base-Backbone interact. energy: 1.941
local terms energy: -249.785734
where:
bonds (distance) C4'-P energy: -47.673
bonds (distance) P-C4' energy: -46.166
flat angles C4'-P-C4' energy: -64.812
flat angles P-C4'-P energy: -36.914
tors. eta vs tors. theta energy: -54.220
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -766.397614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.397614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.622357 (E_RNA)
where:
Base-Base interactions energy: -545.498
where: short stacking energy: -249.418
Base-Backbone interact. energy: 6.555
local terms energy: -228.679567
where:
bonds (distance) C4'-P energy: -45.392
bonds (distance) P-C4' energy: -58.485
flat angles C4'-P-C4' energy: -51.564
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -55.217
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -687.465449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.465449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.756130 (E_RNA)
where:
Base-Base interactions energy: -452.962
where: short stacking energy: -196.612
Base-Backbone interact. energy: -0.559
local terms energy: -234.235778
where:
bonds (distance) C4'-P energy: -56.398
bonds (distance) P-C4' energy: -56.082
flat angles C4'-P-C4' energy: -62.763
flat angles P-C4'-P energy: -25.034
tors. eta vs tors. theta energy: -33.958
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -677.749376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.749376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.756561 (E_RNA)
where:
Base-Base interactions energy: -465.843
where: short stacking energy: -195.364
Base-Backbone interact. energy: 8.036
local terms energy: -221.949444
where:
bonds (distance) C4'-P energy: -48.855
bonds (distance) P-C4' energy: -49.415
flat angles C4'-P-C4' energy: -52.728
flat angles P-C4'-P energy: -27.167
tors. eta vs tors. theta energy: -43.784
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1075.944732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.944732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.078381 (E_RNA)
where:
Base-Base interactions energy: -736.789
where: short stacking energy: -303.112
Base-Backbone interact. energy: -3.200
local terms energy: -337.090127
where:
bonds (distance) C4'-P energy: -66.082
bonds (distance) P-C4' energy: -70.172
flat angles C4'-P-C4' energy: -73.588
flat angles P-C4'-P energy: -53.116
tors. eta vs tors. theta energy: -74.132
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1061.357314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.357314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.381213 (E_RNA)
where:
Base-Base interactions energy: -726.591
where: short stacking energy: -322.324
Base-Backbone interact. energy: -1.997
local terms energy: -335.794005
where:
bonds (distance) C4'-P energy: -74.831
bonds (distance) P-C4' energy: -63.252
flat angles C4'-P-C4' energy: -70.013
flat angles P-C4'-P energy: -38.254
tors. eta vs tors. theta energy: -89.444
Dist. restrs. and SS energy: 3.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1000.989987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.989987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.007271 (E_RNA)
where:
Base-Base interactions energy: -693.584
where: short stacking energy: -290.625
Base-Backbone interact. energy: -0.704
local terms energy: -309.719555
where:
bonds (distance) C4'-P energy: -57.580
bonds (distance) P-C4' energy: -57.993
flat angles C4'-P-C4' energy: -70.635
flat angles P-C4'-P energy: -47.763
tors. eta vs tors. theta energy: -75.749
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -936.787309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.787309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.501341 (E_RNA)
where:
Base-Base interactions energy: -638.264
where: short stacking energy: -274.055
Base-Backbone interact. energy: -0.171
local terms energy: -299.066385
where:
bonds (distance) C4'-P energy: -57.647
bonds (distance) P-C4' energy: -56.229
flat angles C4'-P-C4' energy: -73.454
flat angles P-C4'-P energy: -50.501
tors. eta vs tors. theta energy: -61.235
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -859.497028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.497028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.183559 (E_RNA)
where:
Base-Base interactions energy: -581.670
where: short stacking energy: -274.027
Base-Backbone interact. energy: 3.055
local terms energy: -283.569492
where:
bonds (distance) C4'-P energy: -60.980
bonds (distance) P-C4' energy: -71.211
flat angles C4'-P-C4' energy: -56.385
flat angles P-C4'-P energy: -33.294
tors. eta vs tors. theta energy: -61.699
Dist. restrs. and SS energy: 2.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -855.114505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.114505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.444256 (E_RNA)
where:
Base-Base interactions energy: -593.862
where: short stacking energy: -242.503
Base-Backbone interact. energy: 2.363
local terms energy: -263.945270
where:
bonds (distance) C4'-P energy: -53.485
bonds (distance) P-C4' energy: -65.761
flat angles C4'-P-C4' energy: -54.960
flat angles P-C4'-P energy: -32.293
tors. eta vs tors. theta energy: -57.447
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -790.247319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.247319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.717775 (E_RNA)
where:
Base-Base interactions energy: -525.693
where: short stacking energy: -225.183
Base-Backbone interact. energy: -0.431
local terms energy: -264.594013
where:
bonds (distance) C4'-P energy: -62.977
bonds (distance) P-C4' energy: -58.482
flat angles C4'-P-C4' energy: -56.011
flat angles P-C4'-P energy: -30.829
tors. eta vs tors. theta energy: -56.295
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -730.097768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.097768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.205644 (E_RNA)
where:
Base-Base interactions energy: -501.223
where: short stacking energy: -218.300
Base-Backbone interact. energy: 5.857
local terms energy: -235.840332
where:
bonds (distance) C4'-P energy: -49.312
bonds (distance) P-C4' energy: -46.999
flat angles C4'-P-C4' energy: -54.796
flat angles P-C4'-P energy: -33.527
tors. eta vs tors. theta energy: -51.206
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -693.507897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.507897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.057862 (E_RNA)
where:
Base-Base interactions energy: -474.017
where: short stacking energy: -198.142
Base-Backbone interact. energy: 0.379
local terms energy: -221.419805
where:
bonds (distance) C4'-P energy: -57.535
bonds (distance) P-C4' energy: -40.044
flat angles C4'-P-C4' energy: -61.690
flat angles P-C4'-P energy: -31.078
tors. eta vs tors. theta energy: -31.073
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: 10, replica: 10
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -661.353503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.353503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.236017 (E_RNA)
where:
Base-Base interactions energy: -445.030
where: short stacking energy: -182.575
Base-Backbone interact. energy: -0.951
local terms energy: -216.255146
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -52.668
flat angles C4'-P-C4' energy: -62.896
flat angles P-C4'-P energy: -34.448
tors. eta vs tors. theta energy: -35.513
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: 1, replica: 6
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1081.282263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.282263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.348646 (E_RNA)
where:
Base-Base interactions energy: -751.026
where: short stacking energy: -324.530
Base-Backbone interact. energy: -0.777
local terms energy: -330.544904
where:
bonds (distance) C4'-P energy: -61.544
bonds (distance) P-C4' energy: -60.300
flat angles C4'-P-C4' energy: -76.898
flat angles P-C4'-P energy: -51.581
tors. eta vs tors. theta energy: -80.222
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -999.417928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.417928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.048067 (E_RNA)
where:
Base-Base interactions energy: -695.211
where: short stacking energy: -304.115
Base-Backbone interact. energy: -0.616
local terms energy: -304.221754
where:
bonds (distance) C4'-P energy: -60.225
bonds (distance) P-C4' energy: -60.132
flat angles C4'-P-C4' energy: -67.688
flat angles P-C4'-P energy: -36.546
tors. eta vs tors. theta energy: -79.630
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -982.342148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.342148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.463168 (E_RNA)
where:
Base-Base interactions energy: -679.065
where: short stacking energy: -287.772
Base-Backbone interact. energy: -0.660
local terms energy: -305.738162
where:
bonds (distance) C4'-P energy: -62.542
bonds (distance) P-C4' energy: -50.881
flat angles C4'-P-C4' energy: -56.519
flat angles P-C4'-P energy: -51.847
tors. eta vs tors. theta energy: -83.949
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -934.343272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.343272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.772113 (E_RNA)
where:
Base-Base interactions energy: -651.579
where: short stacking energy: -257.705
Base-Backbone interact. energy: -0.843
local terms energy: -282.349196
where:
bonds (distance) C4'-P energy: -58.350
bonds (distance) P-C4' energy: -59.020
flat angles C4'-P-C4' energy: -62.563
flat angles P-C4'-P energy: -44.913
tors. eta vs tors. theta energy: -57.503
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -874.274129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.274129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.584250 (E_RNA)
where:
Base-Base interactions energy: -604.516
where: short stacking energy: -275.233
Base-Backbone interact. energy: 0.363
local terms energy: -270.431835
where:
bonds (distance) C4'-P energy: -50.234
bonds (distance) P-C4' energy: -54.848
flat angles C4'-P-C4' energy: -57.839
flat angles P-C4'-P energy: -39.839
tors. eta vs tors. theta energy: -67.671
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -829.226178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.226178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.429638 (E_RNA)
where:
Base-Base interactions energy: -579.924
where: short stacking energy: -262.858
Base-Backbone interact. energy: 2.614
local terms energy: -255.118959
where:
bonds (distance) C4'-P energy: -59.094
bonds (distance) P-C4' energy: -66.527
flat angles C4'-P-C4' energy: -42.164
flat angles P-C4'-P energy: -26.192
tors. eta vs tors. theta energy: -61.143
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: 7, replica: 3
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -809.014631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.014631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.556807 (E_RNA)
where:
Base-Base interactions energy: -545.235
where: short stacking energy: -238.608
Base-Backbone interact. energy: -2.061
local terms energy: -262.260465
where:
bonds (distance) C4'-P energy: -61.387
bonds (distance) P-C4' energy: -61.408
flat angles C4'-P-C4' energy: -53.312
flat angles P-C4'-P energy: -36.860
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -719.213163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.213163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.903926 (E_RNA)
where:
Base-Base interactions energy: -490.749
where: short stacking energy: -224.619
Base-Backbone interact. energy: 0.068
local terms energy: -229.222534
where:
bonds (distance) C4'-P energy: -49.040
bonds (distance) P-C4' energy: -49.585
flat angles C4'-P-C4' energy: -56.163
flat angles P-C4'-P energy: -27.508
tors. eta vs tors. theta energy: -46.927
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: 102
Temperature: 1.300000
Total energy: -696.712573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.712573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.499406 (E_RNA)
where:
Base-Base interactions energy: -486.375
where: short stacking energy: -222.884
Base-Backbone interact. energy: -0.529
local terms energy: -210.595019
where:
bonds (distance) C4'-P energy: -49.034
bonds (distance) P-C4' energy: -36.812
flat angles C4'-P-C4' energy: -57.900
flat angles P-C4'-P energy: -29.511
tors. eta vs tors. theta energy: -37.339
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -652.289399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.289399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.905983 (E_RNA)
where:
Base-Base interactions energy: -461.316
where: short stacking energy: -192.280
Base-Backbone interact. energy: 1.537
local terms energy: -193.126266
where:
bonds (distance) C4'-P energy: -41.924
bonds (distance) P-C4' energy: -47.679
flat angles C4'-P-C4' energy: -42.427
flat angles P-C4'-P energy: -34.140
tors. eta vs tors. theta energy: -26.956
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1063.448502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.448502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.876954 (E_RNA)
where:
Base-Base interactions energy: -746.105
where: short stacking energy: -302.481
Base-Backbone interact. energy: 0.610
local terms energy: -318.382285
where:
bonds (distance) C4'-P energy: -56.316
bonds (distance) P-C4' energy: -71.554
flat angles C4'-P-C4' energy: -64.950
flat angles P-C4'-P energy: -42.901
tors. eta vs tors. theta energy: -82.661
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -988.287313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.287313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.634934 (E_RNA)
where:
Base-Base interactions energy: -685.184
where: short stacking energy: -308.793
Base-Backbone interact. energy: -1.433
local terms energy: -302.018202
where:
bonds (distance) C4'-P energy: -62.358
bonds (distance) P-C4' energy: -54.989
flat angles C4'-P-C4' energy: -64.335
flat angles P-C4'-P energy: -45.795
tors. eta vs tors. theta energy: -74.542
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -997.677893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.677893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.052838 (E_RNA)
where:
Base-Base interactions energy: -700.933
where: short stacking energy: -291.306
Base-Backbone interact. energy: -0.459
local terms energy: -296.660797
where:
bonds (distance) C4'-P energy: -60.853
bonds (distance) P-C4' energy: -53.706
flat angles C4'-P-C4' energy: -61.122
flat angles P-C4'-P energy: -50.413
tors. eta vs tors. theta energy: -70.567
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -958.335974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.335974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.084312 (E_RNA)
where:
Base-Base interactions energy: -666.352
where: short stacking energy: -283.459
Base-Backbone interact. energy: -1.130
local terms energy: -291.602592
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -67.312
flat angles C4'-P-C4' energy: -64.261
flat angles P-C4'-P energy: -42.831
tors. eta vs tors. theta energy: -63.756
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -866.642183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.642183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.957230 (E_RNA)
where:
Base-Base interactions energy: -593.227
where: short stacking energy: -257.162
Base-Backbone interact. energy: 0.356
local terms energy: -274.086629
where:
bonds (distance) C4'-P energy: -56.794
bonds (distance) P-C4' energy: -62.224
flat angles C4'-P-C4' energy: -59.218
flat angles P-C4'-P energy: -33.492
tors. eta vs tors. theta energy: -62.359
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -807.282134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.282134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.035637 (E_RNA)
where:
Base-Base interactions energy: -549.857
where: short stacking energy: -247.705
Base-Backbone interact. energy: 1.268
local terms energy: -259.446440
where:
bonds (distance) C4'-P energy: -60.598
bonds (distance) P-C4' energy: -52.389
flat angles C4'-P-C4' energy: -53.194
flat angles P-C4'-P energy: -41.774
tors. eta vs tors. theta energy: -51.492
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -727.308487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.308487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.826347 (E_RNA)
where:
Base-Base interactions energy: -483.118
where: short stacking energy: -207.620
Base-Backbone interact. energy: -1.294
local terms energy: -243.414285
where:
bonds (distance) C4'-P energy: -61.053
bonds (distance) P-C4' energy: -54.836
flat angles C4'-P-C4' energy: -58.658
flat angles P-C4'-P energy: -34.491
tors. eta vs tors. theta energy: -34.376
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -706.402984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.402984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.216242 (E_RNA)
where:
Base-Base interactions energy: -482.631
where: short stacking energy: -212.464
Base-Backbone interact. energy: -0.665
local terms energy: -223.920742
where:
bonds (distance) C4'-P energy: -40.401
bonds (distance) P-C4' energy: -48.344
flat angles C4'-P-C4' energy: -54.067
flat angles P-C4'-P energy: -48.685
tors. eta vs tors. theta energy: -32.424
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -699.437857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.437857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.113491 (E_RNA)
where:
Base-Base interactions energy: -457.152
where: short stacking energy: -187.628
Base-Backbone interact. energy: 2.289
local terms energy: -245.249754
where:
bonds (distance) C4'-P energy: -52.072
bonds (distance) P-C4' energy: -58.511
flat angles C4'-P-C4' energy: -68.539
flat angles P-C4'-P energy: -33.527
tors. eta vs tors. theta energy: -32.600
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -650.030404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.030404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.006610 (E_RNA)
where:
Base-Base interactions energy: -444.265
where: short stacking energy: -178.478
Base-Backbone interact. energy: -1.982
local terms energy: -204.759867
where:
bonds (distance) C4'-P energy: -52.950
bonds (distance) P-C4' energy: -50.162
flat angles C4'-P-C4' energy: -42.506
flat angles P-C4'-P energy: -31.941
tors. eta vs tors. theta energy: -27.200
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1083.036336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.036336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.325318 (E_RNA)
where:
Base-Base interactions energy: -761.770
where: short stacking energy: -305.031
Base-Backbone interact. energy: -0.876
local terms energy: -321.679059
where:
bonds (distance) C4'-P energy: -63.637
bonds (distance) P-C4' energy: -63.237
flat angles C4'-P-C4' energy: -66.607
flat angles P-C4'-P energy: -49.590
tors. eta vs tors. theta energy: -78.608
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -960.749349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.749349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.974443 (E_RNA)
where:
Base-Base interactions energy: -659.526
where: short stacking energy: -284.217
Base-Backbone interact. energy: -0.647
local terms energy: -300.800887
where:
bonds (distance) C4'-P energy: -68.429
bonds (distance) P-C4' energy: -63.753
flat angles C4'-P-C4' energy: -71.021
flat angles P-C4'-P energy: -34.845
tors. eta vs tors. theta energy: -62.752
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -964.397715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.397715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.817206 (E_RNA)
where:
Base-Base interactions energy: -663.080
where: short stacking energy: -287.500
Base-Backbone interact. energy: -0.371
local terms energy: -301.365868
where:
bonds (distance) C4'-P energy: -54.928
bonds (distance) P-C4' energy: -68.068
flat angles C4'-P-C4' energy: -68.012
flat angles P-C4'-P energy: -44.460
tors. eta vs tors. theta energy: -65.898
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -940.747349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.747349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.896762 (E_RNA)
where:
Base-Base interactions energy: -659.513
where: short stacking energy: -274.657
Base-Backbone interact. energy: -1.046
local terms energy: -281.337766
where:
bonds (distance) C4'-P energy: -54.684
bonds (distance) P-C4' energy: -60.812
flat angles C4'-P-C4' energy: -58.888
flat angles P-C4'-P energy: -40.298
tors. eta vs tors. theta energy: -66.656
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -869.947800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.947800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.794095 (E_RNA)
where:
Base-Base interactions energy: -608.600
where: short stacking energy: -267.675
Base-Backbone interact. energy: -0.170
local terms energy: -264.023957
where:
bonds (distance) C4'-P energy: -50.812
bonds (distance) P-C4' energy: -54.138
flat angles C4'-P-C4' energy: -54.762
flat angles P-C4'-P energy: -38.205
tors. eta vs tors. theta energy: -66.106
Dist. restrs. and SS energy: 2.846 (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: 3
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -831.379829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.379829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.776510 (E_RNA)
where:
Base-Base interactions energy: -582.292
where: short stacking energy: -246.788
Base-Backbone interact. energy: -1.408
local terms energy: -248.075885
where:
bonds (distance) C4'-P energy: -47.550
bonds (distance) P-C4' energy: -54.575
flat angles C4'-P-C4' energy: -65.146
flat angles P-C4'-P energy: -26.920
tors. eta vs tors. theta energy: -53.885
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -722.504929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.504929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.810547 (E_RNA)
where:
Base-Base interactions energy: -498.364
where: short stacking energy: -202.854
Base-Backbone interact. energy: -2.467
local terms energy: -221.979523
where:
bonds (distance) C4'-P energy: -47.079
bonds (distance) P-C4' energy: -57.160
flat angles C4'-P-C4' energy: -49.832
flat angles P-C4'-P energy: -32.337
tors. eta vs tors. theta energy: -35.571
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -745.238693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.238693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.244927 (E_RNA)
where:
Base-Base interactions energy: -509.933
where: short stacking energy: -211.439
Base-Backbone interact. energy: -1.403
local terms energy: -234.908352
where:
bonds (distance) C4'-P energy: -51.493
bonds (distance) P-C4' energy: -46.937
flat angles C4'-P-C4' energy: -61.304
flat angles P-C4'-P energy: -34.414
tors. eta vs tors. theta energy: -40.760
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -699.625202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.625202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.325539 (E_RNA)
where:
Base-Base interactions energy: -473.920
where: short stacking energy: -210.799
Base-Backbone interact. energy: 0.067
local terms energy: -226.471694
where:
bonds (distance) C4'-P energy: -45.498
bonds (distance) P-C4' energy: -51.380
flat angles C4'-P-C4' energy: -61.204
flat angles P-C4'-P energy: -35.267
tors. eta vs tors. theta energy: -33.123
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -668.483448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.483448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.647429 (E_RNA)
where:
Base-Base interactions energy: -453.283
where: short stacking energy: -176.513
Base-Backbone interact. energy: -0.186
local terms energy: -216.177706
where:
bonds (distance) C4'-P energy: -55.521
bonds (distance) P-C4' energy: -57.519
flat angles C4'-P-C4' energy: -46.098
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -31.478
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1097.336687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.336687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.073979 (E_RNA)
where:
Base-Base interactions energy: -779.241
where: short stacking energy: -311.730
Base-Backbone interact. energy: -2.408
local terms energy: -316.425187
where:
bonds (distance) C4'-P energy: -64.734
bonds (distance) P-C4' energy: -59.226
flat angles C4'-P-C4' energy: -71.378
flat angles P-C4'-P energy: -46.488
tors. eta vs tors. theta energy: -74.598
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -999.415251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.415251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.748082 (E_RNA)
where:
Base-Base interactions energy: -690.620
where: short stacking energy: -292.725
Base-Backbone interact. energy: -1.184
local terms energy: -307.944066
where:
bonds (distance) C4'-P energy: -58.134
bonds (distance) P-C4' energy: -61.790
flat angles C4'-P-C4' energy: -67.498
flat angles P-C4'-P energy: -41.567
tors. eta vs tors. theta energy: -78.954
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -953.974886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.974886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.176744 (E_RNA)
where:
Base-Base interactions energy: -648.116
where: short stacking energy: -273.661
Base-Backbone interact. energy: 1.125
local terms energy: -307.185594
where:
bonds (distance) C4'-P energy: -50.883
bonds (distance) P-C4' energy: -63.493
flat angles C4'-P-C4' energy: -69.419
flat angles P-C4'-P energy: -47.563
tors. eta vs tors. theta energy: -75.827
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -956.524739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.524739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.461534 (E_RNA)
where:
Base-Base interactions energy: -664.282
where: short stacking energy: -277.124
Base-Backbone interact. energy: 0.674
local terms energy: -295.853611
where:
bonds (distance) C4'-P energy: -61.502
bonds (distance) P-C4' energy: -58.618
flat angles C4'-P-C4' energy: -67.045
flat angles P-C4'-P energy: -40.664
tors. eta vs tors. theta energy: -68.024
Dist. restrs. and SS energy: 2.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -892.064124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.064124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.687091 (E_RNA)
where:
Base-Base interactions energy: -600.401
where: short stacking energy: -243.370
Base-Backbone interact. energy: -1.222
local terms energy: -291.064061
where:
bonds (distance) C4'-P energy: -60.073
bonds (distance) P-C4' energy: -65.106
flat angles C4'-P-C4' energy: -65.017
flat angles P-C4'-P energy: -39.718
tors. eta vs tors. theta energy: -61.150
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -838.219879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.219879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.624641 (E_RNA)
where:
Base-Base interactions energy: -571.811
where: short stacking energy: -236.530
Base-Backbone interact. energy: -0.415
local terms energy: -266.398436
where:
bonds (distance) C4'-P energy: -53.751
bonds (distance) P-C4' energy: -60.140
flat angles C4'-P-C4' energy: -62.015
flat angles P-C4'-P energy: -33.419
tors. eta vs tors. theta energy: -57.074
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -745.852043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.852043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.516867 (E_RNA)
where:
Base-Base interactions energy: -512.487
where: short stacking energy: -226.327
Base-Backbone interact. energy: 4.101
local terms energy: -238.131134
where:
bonds (distance) C4'-P energy: -46.296
bonds (distance) P-C4' energy: -51.331
flat angles C4'-P-C4' energy: -66.535
flat angles P-C4'-P energy: -27.104
tors. eta vs tors. theta energy: -46.865
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -711.830746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.830746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.350303 (E_RNA)
where:
Base-Base interactions energy: -478.573
where: short stacking energy: -200.483
Base-Backbone interact. energy: 1.233
local terms energy: -235.009547
where:
bonds (distance) C4'-P energy: -50.176
bonds (distance) P-C4' energy: -54.778
flat angles C4'-P-C4' energy: -60.514
flat angles P-C4'-P energy: -40.076
tors. eta vs tors. theta energy: -29.465
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -726.854716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.854716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.186718 (E_RNA)
where:
Base-Base interactions energy: -491.781
where: short stacking energy: -205.397
Base-Backbone interact. energy: 2.870
local terms energy: -238.274868
where:
bonds (distance) C4'-P energy: -58.262
bonds (distance) P-C4' energy: -53.623
flat angles C4'-P-C4' energy: -45.309
flat angles P-C4'-P energy: -39.490
tors. eta vs tors. theta energy: -41.591
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -673.017616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.017616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.177434 (E_RNA)
where:
Base-Base interactions energy: -430.494
where: short stacking energy: -186.850
Base-Backbone interact. energy: -1.528
local terms energy: -241.155515
where:
bonds (distance) C4'-P energy: -50.905
bonds (distance) P-C4' energy: -59.940
flat angles C4'-P-C4' energy: -63.864
flat angles P-C4'-P energy: -32.932
tors. eta vs tors. theta energy: -33.515
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1118.370818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.370818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.180080 (E_RNA)
where:
Base-Base interactions energy: -786.278
where: short stacking energy: -318.043
Base-Backbone interact. energy: -1.748
local terms energy: -332.154037
where:
bonds (distance) C4'-P energy: -70.288
bonds (distance) P-C4' energy: -60.975
flat angles C4'-P-C4' energy: -74.426
flat angles P-C4'-P energy: -48.794
tors. eta vs tors. theta energy: -77.670
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1000.857549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.857549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.966873 (E_RNA)
where:
Base-Base interactions energy: -690.891
where: short stacking energy: -306.266
Base-Backbone interact. energy: 2.612
local terms energy: -312.687524
where:
bonds (distance) C4'-P energy: -60.684
bonds (distance) P-C4' energy: -62.070
flat angles C4'-P-C4' energy: -68.793
flat angles P-C4'-P energy: -43.207
tors. eta vs tors. theta energy: -77.934
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -974.717936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.717936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.307907 (E_RNA)
where:
Base-Base interactions energy: -680.099
where: short stacking energy: -297.056
Base-Backbone interact. energy: -0.783
local terms energy: -294.425899
where:
bonds (distance) C4'-P energy: -57.434
bonds (distance) P-C4' energy: -48.317
flat angles C4'-P-C4' energy: -62.812
flat angles P-C4'-P energy: -45.240
tors. eta vs tors. theta energy: -80.623
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -941.612339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.612339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.768927 (E_RNA)
where:
Base-Base interactions energy: -650.334
where: short stacking energy: -273.489
Base-Backbone interact. energy: -0.422
local terms energy: -293.012982
where:
bonds (distance) C4'-P energy: -64.018
bonds (distance) P-C4' energy: -55.607
flat angles C4'-P-C4' energy: -61.461
flat angles P-C4'-P energy: -42.699
tors. eta vs tors. theta energy: -69.228
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -913.161772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.161772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.419902 (E_RNA)
where:
Base-Base interactions energy: -615.672
where: short stacking energy: -257.569
Base-Backbone interact. energy: 0.160
local terms energy: -297.907838
where:
bonds (distance) C4'-P energy: -50.936
bonds (distance) P-C4' energy: -62.129
flat angles C4'-P-C4' energy: -69.977
flat angles P-C4'-P energy: -44.727
tors. eta vs tors. theta energy: -70.138
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -813.714599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.714599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.278374 (E_RNA)
where:
Base-Base interactions energy: -556.739
where: short stacking energy: -242.211
Base-Backbone interact. energy: 2.482
local terms energy: -260.020484
where:
bonds (distance) C4'-P energy: -52.854
bonds (distance) P-C4' energy: -52.185
flat angles C4'-P-C4' energy: -53.381
flat angles P-C4'-P energy: -43.928
tors. eta vs tors. theta energy: -57.672
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -748.565796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.565796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.268370 (E_RNA)
where:
Base-Base interactions energy: -484.545
where: short stacking energy: -216.719
Base-Backbone interact. energy: -1.387
local terms energy: -263.336988
where:
bonds (distance) C4'-P energy: -52.496
bonds (distance) P-C4' energy: -60.570
flat angles C4'-P-C4' energy: -60.370
flat angles P-C4'-P energy: -31.230
tors. eta vs tors. theta energy: -58.670
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -726.434490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.434490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.811011 (E_RNA)
where:
Base-Base interactions energy: -498.052
where: short stacking energy: -219.401
Base-Backbone interact. energy: 0.752
local terms energy: -229.511583
where:
bonds (distance) C4'-P energy: -46.621
bonds (distance) P-C4' energy: -49.403
flat angles C4'-P-C4' energy: -57.093
flat angles P-C4'-P energy: -42.635
tors. eta vs tors. theta energy: -33.760
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -699.106231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.106231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.944252 (E_RNA)
where:
Base-Base interactions energy: -492.587
where: short stacking energy: -213.145
Base-Backbone interact. energy: -1.980
local terms energy: -206.377430
where:
bonds (distance) C4'-P energy: -41.544
bonds (distance) P-C4' energy: -48.434
flat angles C4'-P-C4' energy: -58.129
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -38.937
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -620.988333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.988333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.343119 (E_RNA)
where:
Base-Base interactions energy: -406.932
where: short stacking energy: -164.083
Base-Backbone interact. energy: -0.167
local terms energy: -215.244136
where:
bonds (distance) C4'-P energy: -46.717
bonds (distance) P-C4' energy: -57.409
flat angles C4'-P-C4' energy: -61.639
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -27.462
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1078.860388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.860388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.399550 (E_RNA)
where:
Base-Base interactions energy: -753.518
where: short stacking energy: -301.167
Base-Backbone interact. energy: -1.947
local terms energy: -324.935015
where:
bonds (distance) C4'-P energy: -69.178
bonds (distance) P-C4' energy: -62.884
flat angles C4'-P-C4' energy: -72.503
flat angles P-C4'-P energy: -42.241
tors. eta vs tors. theta energy: -78.129
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1008.809231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.809231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.459291 (E_RNA)
where:
Base-Base interactions energy: -699.617
where: short stacking energy: -312.622
Base-Backbone interact. energy: -0.260
local terms energy: -309.582328
where:
bonds (distance) C4'-P energy: -61.806
bonds (distance) P-C4' energy: -57.718
flat angles C4'-P-C4' energy: -59.764
flat angles P-C4'-P energy: -43.941
tors. eta vs tors. theta energy: -86.354
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -987.151137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.151137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.327100 (E_RNA)
where:
Base-Base interactions energy: -685.045
where: short stacking energy: -278.458
Base-Backbone interact. energy: -0.712
local terms energy: -301.570487
where:
bonds (distance) C4'-P energy: -57.009
bonds (distance) P-C4' energy: -59.927
flat angles C4'-P-C4' energy: -66.521
flat angles P-C4'-P energy: -53.825
tors. eta vs tors. theta energy: -64.290
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -938.394185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.394185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.031610 (E_RNA)
where:
Base-Base interactions energy: -644.070
where: short stacking energy: -283.113
Base-Backbone interact. energy: 0.455
local terms energy: -297.416184
where:
bonds (distance) C4'-P energy: -46.918
bonds (distance) P-C4' energy: -67.245
flat angles C4'-P-C4' energy: -63.392
flat angles P-C4'-P energy: -43.551
tors. eta vs tors. theta energy: -76.310
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -907.790256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.790256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.464968 (E_RNA)
where:
Base-Base interactions energy: -631.535
where: short stacking energy: -278.820
Base-Backbone interact. energy: -2.143
local terms energy: -276.787418
where:
bonds (distance) C4'-P energy: -46.850
bonds (distance) P-C4' energy: -59.388
flat angles C4'-P-C4' energy: -65.429
flat angles P-C4'-P energy: -39.928
tors. eta vs tors. theta energy: -65.193
Dist. restrs. and SS energy: 2.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -794.289080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.289080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.389377 (E_RNA)
where:
Base-Base interactions energy: -539.713
where: short stacking energy: -213.747
Base-Backbone interact. energy: -2.070
local terms energy: -253.607218
where:
bonds (distance) C4'-P energy: -61.309
bonds (distance) P-C4' energy: -61.886
flat angles C4'-P-C4' energy: -64.399
flat angles P-C4'-P energy: -25.027
tors. eta vs tors. theta energy: -40.986
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -774.903989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.903989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.032600 (E_RNA)
where:
Base-Base interactions energy: -517.397
where: short stacking energy: -243.503
Base-Backbone interact. energy: 0.499
local terms energy: -258.134918
where:
bonds (distance) C4'-P energy: -50.683
bonds (distance) P-C4' energy: -56.199
flat angles C4'-P-C4' energy: -58.348
flat angles P-C4'-P energy: -36.421
tors. eta vs tors. theta energy: -56.484
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -733.173546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.173546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.851179 (E_RNA)
where:
Base-Base interactions energy: -491.381
where: short stacking energy: -210.062
Base-Backbone interact. energy: 0.466
local terms energy: -242.935529
where:
bonds (distance) C4'-P energy: -52.556
bonds (distance) P-C4' energy: -58.137
flat angles C4'-P-C4' energy: -64.257
flat angles P-C4'-P energy: -35.607
tors. eta vs tors. theta energy: -32.379
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -720.148203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.148203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.108576 (E_RNA)
where:
Base-Base interactions energy: -503.659
where: short stacking energy: -205.710
Base-Backbone interact. energy: 2.587
local terms energy: -220.037538
where:
bonds (distance) C4'-P energy: -59.797
bonds (distance) P-C4' energy: -42.798
flat angles C4'-P-C4' energy: -55.532
flat angles P-C4'-P energy: -28.246
tors. eta vs tors. theta energy: -33.665
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -626.590437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.590437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.913974 (E_RNA)
where:
Base-Base interactions energy: -429.509
where: short stacking energy: -188.087
Base-Backbone interact. energy: 1.147
local terms energy: -199.551883
where:
bonds (distance) C4'-P energy: -52.478
bonds (distance) P-C4' energy: -59.646
flat angles C4'-P-C4' energy: -43.762
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -20.752
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1079.040845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.040845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.645280 (E_RNA)
where:
Base-Base interactions energy: -765.425
where: short stacking energy: -307.172
Base-Backbone interact. energy: -2.425
local terms energy: -311.794830
where:
bonds (distance) C4'-P energy: -66.939
bonds (distance) P-C4' energy: -65.454
flat angles C4'-P-C4' energy: -59.458
flat angles P-C4'-P energy: -38.999
tors. eta vs tors. theta energy: -80.945
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -977.680018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.680018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.300977 (E_RNA)
where:
Base-Base interactions energy: -659.743
where: short stacking energy: -291.503
Base-Backbone interact. energy: -1.199
local terms energy: -317.359333
where:
bonds (distance) C4'-P energy: -64.121
bonds (distance) P-C4' energy: -68.444
flat angles C4'-P-C4' energy: -65.284
flat angles P-C4'-P energy: -44.839
tors. eta vs tors. theta energy: -74.671
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -992.435874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.435874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.720587 (E_RNA)
where:
Base-Base interactions energy: -686.975
where: short stacking energy: -298.540
Base-Backbone interact. energy: -0.128
local terms energy: -305.618186
where:
bonds (distance) C4'-P energy: -55.853
bonds (distance) P-C4' energy: -53.962
flat angles C4'-P-C4' energy: -68.593
flat angles P-C4'-P energy: -47.904
tors. eta vs tors. theta energy: -79.305
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -953.919531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.919531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.481220 (E_RNA)
where:
Base-Base interactions energy: -658.477
where: short stacking energy: -288.658
Base-Backbone interact. energy: 3.806
local terms energy: -299.809367
where:
bonds (distance) C4'-P energy: -63.154
bonds (distance) P-C4' energy: -58.314
flat angles C4'-P-C4' energy: -60.760
flat angles P-C4'-P energy: -43.904
tors. eta vs tors. theta energy: -73.676
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -879.093425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.093425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.650784 (E_RNA)
where:
Base-Base interactions energy: -591.968
where: short stacking energy: -248.321
Base-Backbone interact. energy: 0.141
local terms energy: -289.823974
where:
bonds (distance) C4'-P energy: -55.293
bonds (distance) P-C4' energy: -65.538
flat angles C4'-P-C4' energy: -67.595
flat angles P-C4'-P energy: -36.702
tors. eta vs tors. theta energy: -64.696
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -819.316658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.316658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.762997 (E_RNA)
where:
Base-Base interactions energy: -531.828
where: short stacking energy: -244.022
Base-Backbone interact. energy: -0.643
local terms energy: -287.292392
where:
bonds (distance) C4'-P energy: -57.320
bonds (distance) P-C4' energy: -62.712
flat angles C4'-P-C4' energy: -66.845
flat angles P-C4'-P energy: -44.703
tors. eta vs tors. theta energy: -55.713
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -764.968380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.968380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.271266 (E_RNA)
where:
Base-Base interactions energy: -497.289
where: short stacking energy: -237.622
Base-Backbone interact. energy: -2.216
local terms energy: -265.766354
where:
bonds (distance) C4'-P energy: -41.083
bonds (distance) P-C4' energy: -54.560
flat angles C4'-P-C4' energy: -62.974
flat angles P-C4'-P energy: -51.891
tors. eta vs tors. theta energy: -55.259
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -734.408891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.408891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.970325 (E_RNA)
where:
Base-Base interactions energy: -489.365
where: short stacking energy: -216.317
Base-Backbone interact. energy: -3.101
local terms energy: -242.504208
where:
bonds (distance) C4'-P energy: -45.496
bonds (distance) P-C4' energy: -57.418
flat angles C4'-P-C4' energy: -54.095
flat angles P-C4'-P energy: -36.783
tors. eta vs tors. theta energy: -48.713
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -695.531034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.531034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.780976 (E_RNA)
where:
Base-Base interactions energy: -466.812
where: short stacking energy: -186.870
Base-Backbone interact. energy: -0.682
local terms energy: -228.286697
where:
bonds (distance) C4'-P energy: -54.217
bonds (distance) P-C4' energy: -49.461
flat angles C4'-P-C4' energy: -50.277
flat angles P-C4'-P energy: -37.756
tors. eta vs tors. theta energy: -36.576
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -644.041241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.041241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.874843 (E_RNA)
where:
Base-Base interactions energy: -435.581
where: short stacking energy: -184.052
Base-Backbone interact. energy: 2.919
local terms energy: -212.212509
where:
bonds (distance) C4'-P energy: -51.074
bonds (distance) P-C4' energy: -55.315
flat angles C4'-P-C4' energy: -42.706
flat angles P-C4'-P energy: -36.458
tors. eta vs tors. theta energy: -26.660
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1084.877732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.877732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.753416 (E_RNA)
where:
Base-Base interactions energy: -753.628
where: short stacking energy: -320.173
Base-Backbone interact. energy: -1.888
local terms energy: -331.238124
where:
bonds (distance) C4'-P energy: -66.131
bonds (distance) P-C4' energy: -75.760
flat angles C4'-P-C4' energy: -72.881
flat angles P-C4'-P energy: -40.454
tors. eta vs tors. theta energy: -76.013
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1035.675553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.675553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.302619 (E_RNA)
where:
Base-Base interactions energy: -698.748
where: short stacking energy: -286.883
Base-Backbone interact. energy: -2.435
local terms energy: -337.119622
where:
bonds (distance) C4'-P energy: -69.779
bonds (distance) P-C4' energy: -67.344
flat angles C4'-P-C4' energy: -74.920
flat angles P-C4'-P energy: -39.897
tors. eta vs tors. theta energy: -85.179
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -980.000452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.000452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.371088 (E_RNA)
where:
Base-Base interactions energy: -681.443
where: short stacking energy: -301.737
Base-Backbone interact. energy: 0.975
local terms energy: -302.903130
where:
bonds (distance) C4'-P energy: -61.902
bonds (distance) P-C4' energy: -51.951
flat angles C4'-P-C4' energy: -66.793
flat angles P-C4'-P energy: -52.467
tors. eta vs tors. theta energy: -69.790
Dist. restrs. and SS energy: 3.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -897.840402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.840402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.554127 (E_RNA)
where:
Base-Base interactions energy: -601.100
where: short stacking energy: -276.418
Base-Backbone interact. energy: 0.365
local terms energy: -297.818907
where:
bonds (distance) C4'-P energy: -59.788
bonds (distance) P-C4' energy: -61.297
flat angles C4'-P-C4' energy: -69.383
flat angles P-C4'-P energy: -38.682
tors. eta vs tors. theta energy: -68.669
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -903.082863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.082863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.797585 (E_RNA)
where:
Base-Base interactions energy: -623.266
where: short stacking energy: -265.904
Base-Backbone interact. energy: -1.224
local terms energy: -281.307560
where:
bonds (distance) C4'-P energy: -51.112
bonds (distance) P-C4' energy: -62.121
flat angles C4'-P-C4' energy: -61.776
flat angles P-C4'-P energy: -37.869
tors. eta vs tors. theta energy: -68.430
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -771.572899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.572899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.717477 (E_RNA)
where:
Base-Base interactions energy: -514.192
where: short stacking energy: -241.599
Base-Backbone interact. energy: 1.252
local terms energy: -258.777319
where:
bonds (distance) C4'-P energy: -48.204
bonds (distance) P-C4' energy: -59.044
flat angles C4'-P-C4' energy: -56.612
flat angles P-C4'-P energy: -36.232
tors. eta vs tors. theta energy: -58.685
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -801.119132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.119132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.296153 (E_RNA)
where:
Base-Base interactions energy: -544.873
where: short stacking energy: -220.645
Base-Backbone interact. energy: -0.310
local terms energy: -256.113627
where:
bonds (distance) C4'-P energy: -46.219
bonds (distance) P-C4' energy: -56.092
flat angles C4'-P-C4' energy: -59.148
flat angles P-C4'-P energy: -32.782
tors. eta vs tors. theta energy: -61.872
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -741.051647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.051647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.559221 (E_RNA)
where:
Base-Base interactions energy: -512.618
where: short stacking energy: -225.992
Base-Backbone interact. energy: -2.678
local terms energy: -226.263425
where:
bonds (distance) C4'-P energy: -42.534
bonds (distance) P-C4' energy: -46.482
flat angles C4'-P-C4' energy: -57.366
flat angles P-C4'-P energy: -34.899
tors. eta vs tors. theta energy: -44.984
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -718.854252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.854252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.259406 (E_RNA)
where:
Base-Base interactions energy: -490.063
where: short stacking energy: -196.055
Base-Backbone interact. energy: -2.822
local terms energy: -227.374672
where:
bonds (distance) C4'-P energy: -55.410
bonds (distance) P-C4' energy: -50.106
flat angles C4'-P-C4' energy: -52.843
flat angles P-C4'-P energy: -33.190
tors. eta vs tors. theta energy: -35.826
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -638.496512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.496512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.652063 (E_RNA)
where:
Base-Base interactions energy: -418.170
where: short stacking energy: -177.382
Base-Backbone interact. energy: 0.229
local terms energy: -220.710603
where:
bonds (distance) C4'-P energy: -48.492
bonds (distance) P-C4' energy: -58.693
flat angles C4'-P-C4' energy: -53.371
flat angles P-C4'-P energy: -31.442
tors. eta vs tors. theta energy: -28.713
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1084.155595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.155595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.883708 (E_RNA)
where:
Base-Base interactions energy: -743.999
where: short stacking energy: -298.125
Base-Backbone interact. energy: -1.644
local terms energy: -339.239853
where:
bonds (distance) C4'-P energy: -61.639
bonds (distance) P-C4' energy: -70.407
flat angles C4'-P-C4' energy: -77.038
flat angles P-C4'-P energy: -50.973
tors. eta vs tors. theta energy: -79.184
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1031.509634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.509634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.668872 (E_RNA)
where:
Base-Base interactions energy: -739.846
where: short stacking energy: -304.004
Base-Backbone interact. energy: -0.724
local terms energy: -291.099202
where:
bonds (distance) C4'-P energy: -52.010
bonds (distance) P-C4' energy: -55.247
flat angles C4'-P-C4' energy: -68.431
flat angles P-C4'-P energy: -43.728
tors. eta vs tors. theta energy: -71.683
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -963.574139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.574139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.192430 (E_RNA)
where:
Base-Base interactions energy: -662.739
where: short stacking energy: -299.247
Base-Backbone interact. energy: 0.038
local terms energy: -302.491317
where:
bonds (distance) C4'-P energy: -58.066
bonds (distance) P-C4' energy: -63.929
flat angles C4'-P-C4' energy: -67.263
flat angles P-C4'-P energy: -41.875
tors. eta vs tors. theta energy: -71.359
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -927.497506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.497506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.476276 (E_RNA)
where:
Base-Base interactions energy: -646.045
where: short stacking energy: -279.022
Base-Backbone interact. energy: -1.382
local terms energy: -282.049280
where:
bonds (distance) C4'-P energy: -50.187
bonds (distance) P-C4' energy: -55.990
flat angles C4'-P-C4' energy: -61.428
flat angles P-C4'-P energy: -36.770
tors. eta vs tors. theta energy: -77.675
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -927.683052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.683052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.995766 (E_RNA)
where:
Base-Base interactions energy: -645.288
where: short stacking energy: -275.024
Base-Backbone interact. energy: 0.045
local terms energy: -285.751841
where:
bonds (distance) C4'-P energy: -55.687
bonds (distance) P-C4' energy: -60.114
flat angles C4'-P-C4' energy: -63.939
flat angles P-C4'-P energy: -42.274
tors. eta vs tors. theta energy: -63.737
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -769.437241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.437241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.119878 (E_RNA)
where:
Base-Base interactions energy: -523.467
where: short stacking energy: -261.679
Base-Backbone interact. energy: -1.151
local terms energy: -245.501388
where:
bonds (distance) C4'-P energy: -53.697
bonds (distance) P-C4' energy: -46.623
flat angles C4'-P-C4' energy: -56.301
flat angles P-C4'-P energy: -26.009
tors. eta vs tors. theta energy: -62.872
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -784.861481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.861481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.328704 (E_RNA)
where:
Base-Base interactions energy: -542.598
where: short stacking energy: -241.560
Base-Backbone interact. energy: -1.328
local terms energy: -241.402753
where:
bonds (distance) C4'-P energy: -50.324
bonds (distance) P-C4' energy: -46.169
flat angles C4'-P-C4' energy: -53.059
flat angles P-C4'-P energy: -31.557
tors. eta vs tors. theta energy: -60.294
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -777.531485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.531485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.871684 (E_RNA)
where:
Base-Base interactions energy: -545.018
where: short stacking energy: -235.454
Base-Backbone interact. energy: 0.886
local terms energy: -234.739794
where:
bonds (distance) C4'-P energy: -52.716
bonds (distance) P-C4' energy: -42.146
flat angles C4'-P-C4' energy: -54.285
flat angles P-C4'-P energy: -32.467
tors. eta vs tors. theta energy: -53.125
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -693.742564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.742564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.090136 (E_RNA)
where:
Base-Base interactions energy: -462.192
where: short stacking energy: -220.521
Base-Backbone interact. energy: 0.096
local terms energy: -231.994043
where:
bonds (distance) C4'-P energy: -41.972
bonds (distance) P-C4' energy: -54.335
flat angles C4'-P-C4' energy: -58.179
flat angles P-C4'-P energy: -30.793
tors. eta vs tors. theta energy: -46.715
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -702.599180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.599180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.417135 (E_RNA)
where:
Base-Base interactions energy: -493.268
where: short stacking energy: -198.974
Base-Backbone interact. energy: 2.527
local terms energy: -212.675980
where:
bonds (distance) C4'-P energy: -54.866
bonds (distance) P-C4' energy: -49.023
flat angles C4'-P-C4' energy: -50.623
flat angles P-C4'-P energy: -28.683
tors. eta vs tors. theta energy: -29.480
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1084.680942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.680942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.763037 (E_RNA)
where:
Base-Base interactions energy: -743.706
where: short stacking energy: -306.445
Base-Backbone interact. energy: -1.611
local terms energy: -340.445692
where:
bonds (distance) C4'-P energy: -66.655
bonds (distance) P-C4' energy: -64.871
flat angles C4'-P-C4' energy: -75.366
flat angles P-C4'-P energy: -47.981
tors. eta vs tors. theta energy: -85.573
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1006.127931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.127931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.494409 (E_RNA)
where:
Base-Base interactions energy: -699.406
where: short stacking energy: -286.035
Base-Backbone interact. energy: -0.075
local terms energy: -307.013257
where:
bonds (distance) C4'-P energy: -63.711
bonds (distance) P-C4' energy: -67.852
flat angles C4'-P-C4' energy: -67.276
flat angles P-C4'-P energy: -38.886
tors. eta vs tors. theta energy: -69.288
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -940.116345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.116345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.279002 (E_RNA)
where:
Base-Base interactions energy: -649.430
where: short stacking energy: -279.891
Base-Backbone interact. energy: -1.646
local terms energy: -289.203049
where:
bonds (distance) C4'-P energy: -62.743
bonds (distance) P-C4' energy: -60.948
flat angles C4'-P-C4' energy: -56.534
flat angles P-C4'-P energy: -43.424
tors. eta vs tors. theta energy: -65.555
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -948.481733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.481733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.707180 (E_RNA)
where:
Base-Base interactions energy: -664.225
where: short stacking energy: -289.779
Base-Backbone interact. energy: 0.028
local terms energy: -285.510711
where:
bonds (distance) C4'-P energy: -51.141
bonds (distance) P-C4' energy: -54.497
flat angles C4'-P-C4' energy: -66.405
flat angles P-C4'-P energy: -40.193
tors. eta vs tors. theta energy: -73.275
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -905.961630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.961630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.750412 (E_RNA)
where:
Base-Base interactions energy: -625.129
where: short stacking energy: -260.903
Base-Backbone interact. energy: -1.118
local terms energy: -281.503505
where:
bonds (distance) C4'-P energy: -58.353
bonds (distance) P-C4' energy: -59.060
flat angles C4'-P-C4' energy: -64.208
flat angles P-C4'-P energy: -44.821
tors. eta vs tors. theta energy: -55.061
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -770.510373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.510373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.253220 (E_RNA)
where:
Base-Base interactions energy: -511.895
where: short stacking energy: -243.209
Base-Backbone interact. energy: 0.158
local terms energy: -259.515983
where:
bonds (distance) C4'-P energy: -41.013
bonds (distance) P-C4' energy: -61.648
flat angles C4'-P-C4' energy: -63.088
flat angles P-C4'-P energy: -33.523
tors. eta vs tors. theta energy: -60.243
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -777.572768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.572768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.542509 (E_RNA)
where:
Base-Base interactions energy: -501.407
where: short stacking energy: -231.157
Base-Backbone interact. energy: -1.580
local terms energy: -275.554674
where:
bonds (distance) C4'-P energy: -53.717
bonds (distance) P-C4' energy: -61.632
flat angles C4'-P-C4' energy: -59.776
flat angles P-C4'-P energy: -37.728
tors. eta vs tors. theta energy: -62.702
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -783.183093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.183093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.599422 (E_RNA)
where:
Base-Base interactions energy: -547.161
where: short stacking energy: -222.262
Base-Backbone interact. energy: 1.281
local terms energy: -237.719575
where:
bonds (distance) C4'-P energy: -49.662
bonds (distance) P-C4' energy: -36.810
flat angles C4'-P-C4' energy: -58.959
flat angles P-C4'-P energy: -39.484
tors. eta vs tors. theta energy: -52.804
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -688.706133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.706133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.585290 (E_RNA)
where:
Base-Base interactions energy: -444.676
where: short stacking energy: -191.005
Base-Backbone interact. energy: 0.079
local terms energy: -244.988009
where:
bonds (distance) C4'-P energy: -53.447
bonds (distance) P-C4' energy: -55.621
flat angles C4'-P-C4' energy: -60.606
flat angles P-C4'-P energy: -35.512
tors. eta vs tors. theta energy: -39.802
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -668.250971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.250971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.297327 (E_RNA)
where:
Base-Base interactions energy: -461.117
where: short stacking energy: -195.848
Base-Backbone interact. energy: -0.087
local terms energy: -208.092674
where:
bonds (distance) C4'-P energy: -53.656
bonds (distance) P-C4' energy: -50.664
flat angles C4'-P-C4' energy: -45.454
flat angles P-C4'-P energy: -29.931
tors. eta vs tors. theta energy: -28.388
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1086.773355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.773355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.971127 (E_RNA)
where:
Base-Base interactions energy: -761.944
where: short stacking energy: -292.624
Base-Backbone interact. energy: -1.213
local terms energy: -324.814257
where:
bonds (distance) C4'-P energy: -61.798
bonds (distance) P-C4' energy: -68.072
flat angles C4'-P-C4' energy: -66.187
flat angles P-C4'-P energy: -52.128
tors. eta vs tors. theta energy: -76.628
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: 2, replica: 7
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1039.077923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.077923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.374710 (E_RNA)
where:
Base-Base interactions energy: -710.943
where: short stacking energy: -316.188
Base-Backbone interact. energy: -0.401
local terms energy: -328.031641
where:
bonds (distance) C4'-P energy: -60.103
bonds (distance) P-C4' energy: -71.010
flat angles C4'-P-C4' energy: -65.909
flat angles P-C4'-P energy: -47.304
tors. eta vs tors. theta energy: -83.706
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -947.256359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.256359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.366476 (E_RNA)
where:
Base-Base interactions energy: -648.907
where: short stacking energy: -268.879
Base-Backbone interact. energy: -1.643
local terms energy: -296.816161
where:
bonds (distance) C4'-P energy: -60.137
bonds (distance) P-C4' energy: -69.940
flat angles C4'-P-C4' energy: -62.672
flat angles P-C4'-P energy: -44.168
tors. eta vs tors. theta energy: -59.898
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -974.084714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.084714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.134868 (E_RNA)
where:
Base-Base interactions energy: -660.688
where: short stacking energy: -279.083
Base-Backbone interact. energy: -1.011
local terms energy: -313.434913
where:
bonds (distance) C4'-P energy: -62.725
bonds (distance) P-C4' energy: -62.668
flat angles C4'-P-C4' energy: -66.164
flat angles P-C4'-P energy: -46.836
tors. eta vs tors. theta energy: -75.042
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -897.304577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.304577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.675707 (E_RNA)
where:
Base-Base interactions energy: -637.514
where: short stacking energy: -245.460
Base-Backbone interact. energy: -0.044
local terms energy: -262.117765
where:
bonds (distance) C4'-P energy: -49.973
bonds (distance) P-C4' energy: -62.860
flat angles C4'-P-C4' energy: -63.384
flat angles P-C4'-P energy: -31.952
tors. eta vs tors. theta energy: -53.948
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -773.025729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.025729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.791017 (E_RNA)
where:
Base-Base interactions energy: -522.684
where: short stacking energy: -230.154
Base-Backbone interact. energy: -0.664
local terms energy: -250.443465
where:
bonds (distance) C4'-P energy: -49.539
bonds (distance) P-C4' energy: -57.448
flat angles C4'-P-C4' energy: -54.640
flat angles P-C4'-P energy: -36.844
tors. eta vs tors. theta energy: -51.972
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -769.153264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.153264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.966487 (E_RNA)
where:
Base-Base interactions energy: -517.310
where: short stacking energy: -237.863
Base-Backbone interact. energy: -1.644
local terms energy: -251.012955
where:
bonds (distance) C4'-P energy: -57.339
bonds (distance) P-C4' energy: -55.520
flat angles C4'-P-C4' energy: -58.475
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -52.870
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -708.621604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.621604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.833265 (E_RNA)
where:
Base-Base interactions energy: -480.331
where: short stacking energy: -218.549
Base-Backbone interact. energy: 1.700
local terms energy: -230.201936
where:
bonds (distance) C4'-P energy: -45.452
bonds (distance) P-C4' energy: -46.214
flat angles C4'-P-C4' energy: -59.385
flat angles P-C4'-P energy: -28.705
tors. eta vs tors. theta energy: -50.447
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -704.928982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.928982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.777739 (E_RNA)
where:
Base-Base interactions energy: -459.103
where: short stacking energy: -197.908
Base-Backbone interact. energy: -1.053
local terms energy: -246.622143
where:
bonds (distance) C4'-P energy: -59.440
bonds (distance) P-C4' energy: -54.034
flat angles C4'-P-C4' energy: -54.397
flat angles P-C4'-P energy: -34.754
tors. eta vs tors. theta energy: -43.996
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -642.635867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.635867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.675394 (E_RNA)
where:
Base-Base interactions energy: -425.726
where: short stacking energy: -179.093
Base-Backbone interact. energy: -0.749
local terms energy: -217.200342
where:
bonds (distance) C4'-P energy: -55.926
bonds (distance) P-C4' energy: -46.855
flat angles C4'-P-C4' energy: -56.392
flat angles P-C4'-P energy: -33.332
tors. eta vs tors. theta energy: -24.696
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1087.216792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.216792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.785151 (E_RNA)
where:
Base-Base interactions energy: -746.750
where: short stacking energy: -301.788
Base-Backbone interact. energy: -3.113
local terms energy: -337.922475
where:
bonds (distance) C4'-P energy: -65.756
bonds (distance) P-C4' energy: -66.486
flat angles C4'-P-C4' energy: -73.362
flat angles P-C4'-P energy: -50.658
tors. eta vs tors. theta energy: -81.661
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1046.376255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.376255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.572759 (E_RNA)
where:
Base-Base interactions energy: -729.564
where: short stacking energy: -277.913
Base-Backbone interact. energy: -1.996
local terms energy: -315.012719
where:
bonds (distance) C4'-P energy: -59.866
bonds (distance) P-C4' energy: -69.958
flat angles C4'-P-C4' energy: -64.638
flat angles P-C4'-P energy: -42.745
tors. eta vs tors. theta energy: -77.805
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -939.204360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.204360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.775661 (E_RNA)
where:
Base-Base interactions energy: -645.522
where: short stacking energy: -264.471
Base-Backbone interact. energy: -1.478
local terms energy: -292.775814
where:
bonds (distance) C4'-P energy: -55.380
bonds (distance) P-C4' energy: -63.273
flat angles C4'-P-C4' energy: -70.195
flat angles P-C4'-P energy: -38.516
tors. eta vs tors. theta energy: -65.411
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -959.405413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.405413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.471816 (E_RNA)
where:
Base-Base interactions energy: -671.554
where: short stacking energy: -288.777
Base-Backbone interact. energy: -2.215
local terms energy: -289.703705
where:
bonds (distance) C4'-P energy: -54.784
bonds (distance) P-C4' energy: -46.295
flat angles C4'-P-C4' energy: -67.638
flat angles P-C4'-P energy: -49.038
tors. eta vs tors. theta energy: -71.950
Dist. restrs. and SS energy: 4.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -936.086001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.086001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.159223 (E_RNA)
where:
Base-Base interactions energy: -647.871
where: short stacking energy: -266.636
Base-Backbone interact. energy: 0.470
local terms energy: -290.757610
where:
bonds (distance) C4'-P energy: -55.716
bonds (distance) P-C4' energy: -60.908
flat angles C4'-P-C4' energy: -61.362
flat angles P-C4'-P energy: -39.837
tors. eta vs tors. theta energy: -72.936
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -774.819207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.819207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.792894 (E_RNA)
where:
Base-Base interactions energy: -497.836
where: short stacking energy: -215.972
Base-Backbone interact. energy: -2.159
local terms energy: -275.798116
where:
bonds (distance) C4'-P energy: -67.591
bonds (distance) P-C4' energy: -59.603
flat angles C4'-P-C4' energy: -67.031
flat angles P-C4'-P energy: -40.200
tors. eta vs tors. theta energy: -41.373
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -744.509312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.509312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.196599 (E_RNA)
where:
Base-Base interactions energy: -490.814
where: short stacking energy: -213.710
Base-Backbone interact. energy: 1.234
local terms energy: -255.616837
where:
bonds (distance) C4'-P energy: -53.112
bonds (distance) P-C4' energy: -59.390
flat angles C4'-P-C4' energy: -63.197
flat angles P-C4'-P energy: -30.279
tors. eta vs tors. theta energy: -49.638
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -742.881227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.881227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.139624 (E_RNA)
where:
Base-Base interactions energy: -506.560
where: short stacking energy: -207.825
Base-Backbone interact. energy: -0.351
local terms energy: -238.229336
where:
bonds (distance) C4'-P energy: -57.323
bonds (distance) P-C4' energy: -53.935
flat angles C4'-P-C4' energy: -53.314
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -47.507
Dist. restrs. and SS energy: 2.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -675.146464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.146464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.749087 (E_RNA)
where:
Base-Base interactions energy: -464.369
where: short stacking energy: -191.687
Base-Backbone interact. energy: 9.499
local terms energy: -220.879061
where:
bonds (distance) C4'-P energy: -49.782
bonds (distance) P-C4' energy: -61.109
flat angles C4'-P-C4' energy: -62.105
flat angles P-C4'-P energy: -15.206
tors. eta vs tors. theta energy: -32.677
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -651.332028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.332028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.272735 (E_RNA)
where:
Base-Base interactions energy: -420.898
where: short stacking energy: -177.003
Base-Backbone interact. energy: -1.607
local terms energy: -229.767551
where:
bonds (distance) C4'-P energy: -47.112
bonds (distance) P-C4' energy: -57.675
flat angles C4'-P-C4' energy: -60.293
flat angles P-C4'-P energy: -31.280
tors. eta vs tors. theta energy: -33.408
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1108.140959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.140959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.216873 (E_RNA)
where:
Base-Base interactions energy: -781.815
where: short stacking energy: -314.584
Base-Backbone interact. energy: -1.658
local terms energy: -326.743931
where:
bonds (distance) C4'-P energy: -55.399
bonds (distance) P-C4' energy: -69.627
flat angles C4'-P-C4' energy: -67.955
flat angles P-C4'-P energy: -48.686
tors. eta vs tors. theta energy: -85.077
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1084.149112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.149112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.232366 (E_RNA)
where:
Base-Base interactions energy: -756.444
where: short stacking energy: -312.373
Base-Backbone interact. energy: -1.405
local terms energy: -326.382611
where:
bonds (distance) C4'-P energy: -60.305
bonds (distance) P-C4' energy: -65.334
flat angles C4'-P-C4' energy: -72.818
flat angles P-C4'-P energy: -49.087
tors. eta vs tors. theta energy: -78.839
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -995.463644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.463644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.764637 (E_RNA)
where:
Base-Base interactions energy: -674.900
where: short stacking energy: -283.816
Base-Backbone interact. energy: 2.321
local terms energy: -326.186401
where:
bonds (distance) C4'-P energy: -70.102
bonds (distance) P-C4' energy: -62.736
flat angles C4'-P-C4' energy: -68.037
flat angles P-C4'-P energy: -50.803
tors. eta vs tors. theta energy: -74.509
Dist. restrs. and SS energy: 3.301 (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: 114
Temperature: 1.050000
Total energy: -942.316719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.316719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.665335 (E_RNA)
where:
Base-Base interactions energy: -657.798
where: short stacking energy: -276.017
Base-Backbone interact. energy: -1.339
local terms energy: -283.527903
where:
bonds (distance) C4'-P energy: -53.176
bonds (distance) P-C4' energy: -59.722
flat angles C4'-P-C4' energy: -66.739
flat angles P-C4'-P energy: -41.050
tors. eta vs tors. theta energy: -62.841
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -897.288717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.288717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.061424 (E_RNA)
where:
Base-Base interactions energy: -620.702
where: short stacking energy: -242.747
Base-Backbone interact. energy: 0.366
local terms energy: -281.725476
where:
bonds (distance) C4'-P energy: -57.816
bonds (distance) P-C4' energy: -58.371
flat angles C4'-P-C4' energy: -66.640
flat angles P-C4'-P energy: -41.719
tors. eta vs tors. theta energy: -57.179
Dist. restrs. and SS energy: 4.773 (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: 8
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -803.551600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.551600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.247009 (E_RNA)
where:
Base-Base interactions energy: -540.295
where: short stacking energy: -240.179
Base-Backbone interact. energy: -1.162
local terms energy: -262.790772
where:
bonds (distance) C4'-P energy: -50.816
bonds (distance) P-C4' energy: -61.652
flat angles C4'-P-C4' energy: -62.084
flat angles P-C4'-P energy: -39.299
tors. eta vs tors. theta energy: -48.939
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -767.526679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.526679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.114749 (E_RNA)
where:
Base-Base interactions energy: -515.131
where: short stacking energy: -212.304
Base-Backbone interact. energy: 4.906
local terms energy: -257.890245
where:
bonds (distance) C4'-P energy: -62.496
bonds (distance) P-C4' energy: -52.317
flat angles C4'-P-C4' energy: -64.884
flat angles P-C4'-P energy: -33.890
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -713.306226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.306226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.831251 (E_RNA)
where:
Base-Base interactions energy: -483.686
where: short stacking energy: -192.527
Base-Backbone interact. energy: -2.021
local terms energy: -228.124671
where:
bonds (distance) C4'-P energy: -49.096
bonds (distance) P-C4' energy: -59.192
flat angles C4'-P-C4' energy: -41.062
flat angles P-C4'-P energy: -34.876
tors. eta vs tors. theta energy: -43.898
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -677.424541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.424541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.197455 (E_RNA)
where:
Base-Base interactions energy: -444.082
where: short stacking energy: -179.284
Base-Backbone interact. energy: -2.156
local terms energy: -231.959792
where:
bonds (distance) C4'-P energy: -60.648
bonds (distance) P-C4' energy: -57.634
flat angles C4'-P-C4' energy: -56.329
flat angles P-C4'-P energy: -26.523
tors. eta vs tors. theta energy: -30.825
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -654.697683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.697683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.942462 (E_RNA)
where:
Base-Base interactions energy: -431.629
where: short stacking energy: -178.547
Base-Backbone interact. energy: 0.391
local terms energy: -223.704143
where:
bonds (distance) C4'-P energy: -49.675
bonds (distance) P-C4' energy: -57.414
flat angles C4'-P-C4' energy: -50.861
flat angles P-C4'-P energy: -26.162
tors. eta vs tors. theta energy: -39.592
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1092.949270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.949270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.548478 (E_RNA)
where:
Base-Base interactions energy: -774.705
where: short stacking energy: -316.485
Base-Backbone interact. energy: -1.654
local terms energy: -317.190015
where:
bonds (distance) C4'-P energy: -61.322
bonds (distance) P-C4' energy: -68.482
flat angles C4'-P-C4' energy: -68.511
flat angles P-C4'-P energy: -42.371
tors. eta vs tors. theta energy: -76.504
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1059.246182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.246182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.575578 (E_RNA)
where:
Base-Base interactions energy: -734.678
where: short stacking energy: -318.989
Base-Backbone interact. energy: 0.343
local terms energy: -327.241257
where:
bonds (distance) C4'-P energy: -57.982
bonds (distance) P-C4' energy: -71.187
flat angles C4'-P-C4' energy: -68.327
flat angles P-C4'-P energy: -48.273
tors. eta vs tors. theta energy: -81.472
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -986.185831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.185831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.889018 (E_RNA)
where:
Base-Base interactions energy: -678.904
where: short stacking energy: -305.932
Base-Backbone interact. energy: -2.524
local terms energy: -305.461515
where:
bonds (distance) C4'-P energy: -56.193
bonds (distance) P-C4' energy: -63.643
flat angles C4'-P-C4' energy: -65.902
flat angles P-C4'-P energy: -47.747
tors. eta vs tors. theta energy: -71.976
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -927.991869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.991869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.694652 (E_RNA)
where:
Base-Base interactions energy: -639.913
where: short stacking energy: -277.408
Base-Backbone interact. energy: -1.709
local terms energy: -287.073040
where:
bonds (distance) C4'-P energy: -60.312
bonds (distance) P-C4' energy: -66.459
flat angles C4'-P-C4' energy: -61.634
flat angles P-C4'-P energy: -39.487
tors. eta vs tors. theta energy: -59.182
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -922.619584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.619584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.910357 (E_RNA)
where:
Base-Base interactions energy: -634.107
where: short stacking energy: -274.814
Base-Backbone interact. energy: -0.450
local terms energy: -289.353768
where:
bonds (distance) C4'-P energy: -56.870
bonds (distance) P-C4' energy: -50.747
flat angles C4'-P-C4' energy: -66.177
flat angles P-C4'-P energy: -42.972
tors. eta vs tors. theta energy: -72.589
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -773.788819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.788819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.311899 (E_RNA)
where:
Base-Base interactions energy: -500.933
where: short stacking energy: -224.901
Base-Backbone interact. energy: -0.388
local terms energy: -272.990787
where:
bonds (distance) C4'-P energy: -63.120
bonds (distance) P-C4' energy: -57.986
flat angles C4'-P-C4' energy: -57.620
flat angles P-C4'-P energy: -37.097
tors. eta vs tors. theta energy: -57.168
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -752.342432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.342432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.952447 (E_RNA)
where:
Base-Base interactions energy: -510.754
where: short stacking energy: -210.088
Base-Backbone interact. energy: -0.809
local terms energy: -241.388915
where:
bonds (distance) C4'-P energy: -43.313
bonds (distance) P-C4' energy: -63.181
flat angles C4'-P-C4' energy: -61.588
flat angles P-C4'-P energy: -32.800
tors. eta vs tors. theta energy: -40.506
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -683.116008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.116008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.680811 (E_RNA)
where:
Base-Base interactions energy: -450.027
where: short stacking energy: -200.938
Base-Backbone interact. energy: -0.261
local terms energy: -233.392335
where:
bonds (distance) C4'-P energy: -57.365
bonds (distance) P-C4' energy: -64.684
flat angles C4'-P-C4' energy: -58.436
flat angles P-C4'-P energy: -27.500
tors. eta vs tors. theta energy: -25.407
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -704.583932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.583932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.986339 (E_RNA)
where:
Base-Base interactions energy: -467.830
where: short stacking energy: -194.396
Base-Backbone interact. energy: -0.381
local terms energy: -236.775590
where:
bonds (distance) C4'-P energy: -51.094
bonds (distance) P-C4' energy: -51.410
flat angles C4'-P-C4' energy: -55.053
flat angles P-C4'-P energy: -37.319
tors. eta vs tors. theta energy: -41.899
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -670.144140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.144140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.732282 (E_RNA)
where:
Base-Base interactions energy: -442.738
where: short stacking energy: -182.934
Base-Backbone interact. energy: -3.402
local terms energy: -224.592094
where:
bonds (distance) C4'-P energy: -56.535
bonds (distance) P-C4' energy: -58.485
flat angles C4'-P-C4' energy: -55.313
flat angles P-C4'-P energy: -30.046
tors. eta vs tors. theta energy: -24.213
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1101.731415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.731415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.096928 (E_RNA)
where:
Base-Base interactions energy: -793.020
where: short stacking energy: -315.725
Base-Backbone interact. energy: -0.316
local terms energy: -309.760967
where:
bonds (distance) C4'-P energy: -48.920
bonds (distance) P-C4' energy: -67.097
flat angles C4'-P-C4' energy: -75.381
flat angles P-C4'-P energy: -41.995
tors. eta vs tors. theta energy: -76.368
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1028.255192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.255192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.035529 (E_RNA)
where:
Base-Base interactions energy: -727.907
where: short stacking energy: -309.167
Base-Backbone interact. energy: -2.388
local terms energy: -300.740446
where:
bonds (distance) C4'-P energy: -48.549
bonds (distance) P-C4' energy: -67.614
flat angles C4'-P-C4' energy: -68.159
flat angles P-C4'-P energy: -35.145
tors. eta vs tors. theta energy: -81.274
Dist. restrs. and SS energy: 2.780 (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: 116
Temperature: 1.000000
Total energy: -992.000873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.000873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.208795 (E_RNA)
where:
Base-Base interactions energy: -671.997
where: short stacking energy: -280.034
Base-Backbone interact. energy: -3.160
local terms energy: -317.052061
where:
bonds (distance) C4'-P energy: -55.104
bonds (distance) P-C4' energy: -60.225
flat angles C4'-P-C4' energy: -74.886
flat angles P-C4'-P energy: -46.641
tors. eta vs tors. theta energy: -80.196
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -960.547216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.547216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.778468 (E_RNA)
where:
Base-Base interactions energy: -678.143
where: short stacking energy: -273.018
Base-Backbone interact. energy: 1.114
local terms energy: -283.749411
where:
bonds (distance) C4'-P energy: -49.091
bonds (distance) P-C4' energy: -66.695
flat angles C4'-P-C4' energy: -67.071
flat angles P-C4'-P energy: -28.468
tors. eta vs tors. theta energy: -72.425
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -934.264952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.264952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.472074 (E_RNA)
where:
Base-Base interactions energy: -638.024
where: short stacking energy: -276.433
Base-Backbone interact. energy: -1.593
local terms energy: -294.854837
where:
bonds (distance) C4'-P energy: -51.660
bonds (distance) P-C4' energy: -59.413
flat angles C4'-P-C4' energy: -71.517
flat angles P-C4'-P energy: -39.248
tors. eta vs tors. theta energy: -73.017
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -828.205262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.205262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.233868 (E_RNA)
where:
Base-Base interactions energy: -571.181
where: short stacking energy: -236.701
Base-Backbone interact. energy: -0.540
local terms energy: -257.513001
where:
bonds (distance) C4'-P energy: -54.753
bonds (distance) P-C4' energy: -51.844
flat angles C4'-P-C4' energy: -63.586
flat angles P-C4'-P energy: -38.303
tors. eta vs tors. theta energy: -49.028
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -756.171610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.171610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.094908 (E_RNA)
where:
Base-Base interactions energy: -481.122
where: short stacking energy: -207.173
Base-Backbone interact. energy: -1.206
local terms energy: -274.767114
where:
bonds (distance) C4'-P energy: -60.383
bonds (distance) P-C4' energy: -60.503
flat angles C4'-P-C4' energy: -54.791
flat angles P-C4'-P energy: -48.948
tors. eta vs tors. theta energy: -50.143
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -722.380483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.380483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.936929 (E_RNA)
where:
Base-Base interactions energy: -501.056
where: short stacking energy: -227.144
Base-Backbone interact. energy: -0.876
local terms energy: -221.004873
where:
bonds (distance) C4'-P energy: -52.817
bonds (distance) P-C4' energy: -41.093
flat angles C4'-P-C4' energy: -55.585
flat angles P-C4'-P energy: -25.979
tors. eta vs tors. theta energy: -45.531
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -728.122836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.122836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.648798 (E_RNA)
where:
Base-Base interactions energy: -489.584
where: short stacking energy: -211.998
Base-Backbone interact. energy: -0.187
local terms energy: -238.877150
where:
bonds (distance) C4'-P energy: -54.066
bonds (distance) P-C4' energy: -47.111
flat angles C4'-P-C4' energy: -54.315
flat angles P-C4'-P energy: -29.294
tors. eta vs tors. theta energy: -54.092
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -644.093154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.093154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.156617 (E_RNA)
where:
Base-Base interactions energy: -442.959
where: short stacking energy: -188.748
Base-Backbone interact. energy: 3.218
local terms energy: -207.415603
where:
bonds (distance) C4'-P energy: -50.157
bonds (distance) P-C4' energy: -31.897
flat angles C4'-P-C4' energy: -51.386
flat angles P-C4'-P energy: -39.279
tors. eta vs tors. theta energy: -34.696
Dist. restrs. and SS energy: 3.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1100.860485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.860485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.703862 (E_RNA)
where:
Base-Base interactions energy: -777.517
where: short stacking energy: -308.664
Base-Backbone interact. energy: -2.241
local terms energy: -321.945888
where:
bonds (distance) C4'-P energy: -58.802
bonds (distance) P-C4' energy: -65.993
flat angles C4'-P-C4' energy: -74.861
flat angles P-C4'-P energy: -44.003
tors. eta vs tors. theta energy: -78.287
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -988.263095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.263095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.856515 (E_RNA)
where:
Base-Base interactions energy: -690.413
where: short stacking energy: -304.914
Base-Backbone interact. energy: -1.088
local terms energy: -297.355407
where:
bonds (distance) C4'-P energy: -56.928
bonds (distance) P-C4' energy: -61.634
flat angles C4'-P-C4' energy: -64.885
flat angles P-C4'-P energy: -46.549
tors. eta vs tors. theta energy: -67.360
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1025.262997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.262997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.818411 (E_RNA)
where:
Base-Base interactions energy: -708.377
where: short stacking energy: -301.310
Base-Backbone interact. energy: 2.325
local terms energy: -319.765988
where:
bonds (distance) C4'-P energy: -67.257
bonds (distance) P-C4' energy: -66.293
flat angles C4'-P-C4' energy: -61.709
flat angles P-C4'-P energy: -43.312
tors. eta vs tors. theta energy: -81.195
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -943.911087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.911087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.331952 (E_RNA)
where:
Base-Base interactions energy: -637.991
where: short stacking energy: -270.514
Base-Backbone interact. energy: -1.366
local terms energy: -304.974561
where:
bonds (distance) C4'-P energy: -59.945
bonds (distance) P-C4' energy: -66.836
flat angles C4'-P-C4' energy: -70.369
flat angles P-C4'-P energy: -45.699
tors. eta vs tors. theta energy: -62.125
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -902.006822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.006822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.579265 (E_RNA)
where:
Base-Base interactions energy: -626.101
where: short stacking energy: -264.983
Base-Backbone interact. energy: -0.969
local terms energy: -275.509363
where:
bonds (distance) C4'-P energy: -55.843
bonds (distance) P-C4' energy: -60.134
flat angles C4'-P-C4' energy: -52.831
flat angles P-C4'-P energy: -41.452
tors. eta vs tors. theta energy: -65.249
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -783.527575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.527575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.903508 (E_RNA)
where:
Base-Base interactions energy: -532.873
where: short stacking energy: -242.918
Base-Backbone interact. energy: -0.925
local terms energy: -250.105866
where:
bonds (distance) C4'-P energy: -48.928
bonds (distance) P-C4' energy: -50.440
flat angles C4'-P-C4' energy: -64.379
flat angles P-C4'-P energy: -34.579
tors. eta vs tors. theta energy: -51.780
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -771.111793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.111793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.617289 (E_RNA)
where:
Base-Base interactions energy: -524.035
where: short stacking energy: -217.056
Base-Backbone interact. energy: -0.787
local terms energy: -246.796272
where:
bonds (distance) C4'-P energy: -55.445
bonds (distance) P-C4' energy: -53.830
flat angles C4'-P-C4' energy: -66.867
flat angles P-C4'-P energy: -37.133
tors. eta vs tors. theta energy: -33.521
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -702.578269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.578269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.156943 (E_RNA)
where:
Base-Base interactions energy: -479.867
where: short stacking energy: -182.628
Base-Backbone interact. energy: -1.050
local terms energy: -222.240726
where:
bonds (distance) C4'-P energy: -42.366
bonds (distance) P-C4' energy: -61.078
flat angles C4'-P-C4' energy: -62.433
flat angles P-C4'-P energy: -30.226
tors. eta vs tors. theta energy: -26.138
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -705.265851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.265851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.531004 (E_RNA)
where:
Base-Base interactions energy: -485.388
where: short stacking energy: -205.868
Base-Backbone interact. energy: -0.199
local terms energy: -219.943452
where:
bonds (distance) C4'-P energy: -54.255
bonds (distance) P-C4' energy: -48.917
flat angles C4'-P-C4' energy: -45.576
flat angles P-C4'-P energy: -31.521
tors. eta vs tors. theta energy: -39.675
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -651.536516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.536516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.662641 (E_RNA)
where:
Base-Base interactions energy: -440.419
where: short stacking energy: -180.703
Base-Backbone interact. energy: -1.483
local terms energy: -210.761222
where:
bonds (distance) C4'-P energy: -36.100
bonds (distance) P-C4' energy: -62.343
flat angles C4'-P-C4' energy: -60.581
flat angles P-C4'-P energy: -34.143
tors. eta vs tors. theta energy: -17.594
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1071.448407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.448407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.527293 (E_RNA)
where:
Base-Base interactions energy: -743.451
where: short stacking energy: -303.077
Base-Backbone interact. energy: -1.500
local terms energy: -327.577042
where:
bonds (distance) C4'-P energy: -57.849
bonds (distance) P-C4' energy: -71.945
flat angles C4'-P-C4' energy: -71.463
flat angles P-C4'-P energy: -43.556
tors. eta vs tors. theta energy: -82.765
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -990.130205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.130205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.496383 (E_RNA)
where:
Base-Base interactions energy: -677.137
where: short stacking energy: -298.857
Base-Backbone interact. energy: 0.830
local terms energy: -314.189637
where:
bonds (distance) C4'-P energy: -65.628
bonds (distance) P-C4' energy: -68.747
flat angles C4'-P-C4' energy: -61.942
flat angles P-C4'-P energy: -37.812
tors. eta vs tors. theta energy: -80.060
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -980.941800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.941800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.345451 (E_RNA)
where:
Base-Base interactions energy: -667.053
where: short stacking energy: -265.894
Base-Backbone interact. energy: 1.000
local terms energy: -315.292364
where:
bonds (distance) C4'-P energy: -65.477
bonds (distance) P-C4' energy: -63.230
flat angles C4'-P-C4' energy: -61.795
flat angles P-C4'-P energy: -53.639
tors. eta vs tors. theta energy: -71.151
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -963.334481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.334481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.174847 (E_RNA)
where:
Base-Base interactions energy: -676.653
where: short stacking energy: -283.462
Base-Backbone interact. energy: -1.177
local terms energy: -286.344507
where:
bonds (distance) C4'-P energy: -56.647
bonds (distance) P-C4' energy: -64.368
flat angles C4'-P-C4' energy: -50.680
flat angles P-C4'-P energy: -43.942
tors. eta vs tors. theta energy: -70.707
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -874.636168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.636168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.049393 (E_RNA)
where:
Base-Base interactions energy: -593.935
where: short stacking energy: -246.609
Base-Backbone interact. energy: -0.816
local terms energy: -281.298151
where:
bonds (distance) C4'-P energy: -56.474
bonds (distance) P-C4' energy: -65.176
flat angles C4'-P-C4' energy: -58.843
flat angles P-C4'-P energy: -46.271
tors. eta vs tors. theta energy: -54.535
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -809.802816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.802816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.505688 (E_RNA)
where:
Base-Base interactions energy: -552.430
where: short stacking energy: -228.003
Base-Backbone interact. energy: -2.294
local terms energy: -255.781473
where:
bonds (distance) C4'-P energy: -53.482
bonds (distance) P-C4' energy: -59.882
flat angles C4'-P-C4' energy: -55.641
flat angles P-C4'-P energy: -39.510
tors. eta vs tors. theta energy: -47.267
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -762.325418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.325418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.121116 (E_RNA)
where:
Base-Base interactions energy: -512.718
where: short stacking energy: -215.913
Base-Backbone interact. energy: -1.273
local terms energy: -249.129910
where:
bonds (distance) C4'-P energy: -52.282
bonds (distance) P-C4' energy: -63.411
flat angles C4'-P-C4' energy: -54.872
flat angles P-C4'-P energy: -27.206
tors. eta vs tors. theta energy: -51.360
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -714.119887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.119887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.563606 (E_RNA)
where:
Base-Base interactions energy: -479.947
where: short stacking energy: -201.926
Base-Backbone interact. energy: -0.792
local terms energy: -233.824655
where:
bonds (distance) C4'-P energy: -48.062
bonds (distance) P-C4' energy: -58.922
flat angles C4'-P-C4' energy: -59.377
flat angles P-C4'-P energy: -33.946
tors. eta vs tors. theta energy: -33.518
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -710.783426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.783426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.932622 (E_RNA)
where:
Base-Base interactions energy: -469.412
where: short stacking energy: -203.088
Base-Backbone interact. energy: 3.267
local terms energy: -244.787321
where:
bonds (distance) C4'-P energy: -59.407
bonds (distance) P-C4' energy: -53.037
flat angles C4'-P-C4' energy: -61.441
flat angles P-C4'-P energy: -34.888
tors. eta vs tors. theta energy: -36.014
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -714.452460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.452460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.108964 (E_RNA)
where:
Base-Base interactions energy: -469.477
where: short stacking energy: -205.541
Base-Backbone interact. energy: -0.970
local terms energy: -244.661716
where:
bonds (distance) C4'-P energy: -46.009
bonds (distance) P-C4' energy: -52.913
flat angles C4'-P-C4' energy: -56.469
flat angles P-C4'-P energy: -39.143
tors. eta vs tors. theta energy: -50.128
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1105.879203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.879203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.206993 (E_RNA)
where:
Base-Base interactions energy: -791.182
where: short stacking energy: -309.996
Base-Backbone interact. energy: -2.508
local terms energy: -313.517379
where:
bonds (distance) C4'-P energy: -56.113
bonds (distance) P-C4' energy: -64.395
flat angles C4'-P-C4' energy: -76.096
flat angles P-C4'-P energy: -39.255
tors. eta vs tors. theta energy: -77.659
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -993.605429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.605429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.057064 (E_RNA)
where:
Base-Base interactions energy: -690.959
where: short stacking energy: -294.975
Base-Backbone interact. energy: 2.437
local terms energy: -305.535327
where:
bonds (distance) C4'-P energy: -53.759
bonds (distance) P-C4' energy: -69.447
flat angles C4'-P-C4' energy: -68.225
flat angles P-C4'-P energy: -39.956
tors. eta vs tors. theta energy: -74.148
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1015.747976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.747976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.758726 (E_RNA)
where:
Base-Base interactions energy: -719.664
where: short stacking energy: -295.541
Base-Backbone interact. energy: -0.962
local terms energy: -298.133227
where:
bonds (distance) C4'-P energy: -49.400
bonds (distance) P-C4' energy: -58.722
flat angles C4'-P-C4' energy: -70.673
flat angles P-C4'-P energy: -42.058
tors. eta vs tors. theta energy: -77.280
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: 4, replica: 5
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -947.729668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.729668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.159307 (E_RNA)
where:
Base-Base interactions energy: -647.166
where: short stacking energy: -274.652
Base-Backbone interact. energy: -0.091
local terms energy: -300.902567
where:
bonds (distance) C4'-P energy: -55.977
bonds (distance) P-C4' energy: -64.268
flat angles C4'-P-C4' energy: -64.906
flat angles P-C4'-P energy: -46.105
tors. eta vs tors. theta energy: -69.646
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -887.121639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.121639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.380435 (E_RNA)
where:
Base-Base interactions energy: -608.514
where: short stacking energy: -259.229
Base-Backbone interact. energy: -2.123
local terms energy: -276.743159
where:
bonds (distance) C4'-P energy: -52.265
bonds (distance) P-C4' energy: -63.081
flat angles C4'-P-C4' energy: -65.449
flat angles P-C4'-P energy: -41.284
tors. eta vs tors. theta energy: -54.663
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -819.380491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.380491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.828073 (E_RNA)
where:
Base-Base interactions energy: -558.144
where: short stacking energy: -254.374
Base-Backbone interact. energy: -1.142
local terms energy: -260.541625
where:
bonds (distance) C4'-P energy: -47.176
bonds (distance) P-C4' energy: -59.176
flat angles C4'-P-C4' energy: -52.341
flat angles P-C4'-P energy: -40.084
tors. eta vs tors. theta energy: -61.766
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -785.718087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.718087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.323757 (E_RNA)
where:
Base-Base interactions energy: -536.934
where: short stacking energy: -216.322
Base-Backbone interact. energy: -2.207
local terms energy: -247.183089
where:
bonds (distance) C4'-P energy: -45.486
bonds (distance) P-C4' energy: -58.207
flat angles C4'-P-C4' energy: -62.071
flat angles P-C4'-P energy: -32.020
tors. eta vs tors. theta energy: -49.399
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -694.855215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.855215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.486629 (E_RNA)
where:
Base-Base interactions energy: -459.722
where: short stacking energy: -210.737
Base-Backbone interact. energy: -2.194
local terms energy: -233.570623
where:
bonds (distance) C4'-P energy: -43.497
bonds (distance) P-C4' energy: -60.492
flat angles C4'-P-C4' energy: -53.913
flat angles P-C4'-P energy: -32.830
tors. eta vs tors. theta energy: -42.839
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -713.555747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.555747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.137046 (E_RNA)
where:
Base-Base interactions energy: -483.314
where: short stacking energy: -196.193
Base-Backbone interact. energy: -1.155
local terms energy: -229.668392
where:
bonds (distance) C4'-P energy: -48.775
bonds (distance) P-C4' energy: -53.197
flat angles C4'-P-C4' energy: -54.315
flat angles P-C4'-P energy: -38.574
tors. eta vs tors. theta energy: -34.807
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -675.401911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.401911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.075134 (E_RNA)
where:
Base-Base interactions energy: -447.674
where: short stacking energy: -193.828
Base-Backbone interact. energy: -1.487
local terms energy: -228.914069
where:
bonds (distance) C4'-P energy: -43.644
bonds (distance) P-C4' energy: -65.576
flat angles C4'-P-C4' energy: -48.955
flat angles P-C4'-P energy: -34.993
tors. eta vs tors. theta energy: -35.745
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1061.860632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.860632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.934079 (E_RNA)
where:
Base-Base interactions energy: -755.704
where: short stacking energy: -299.685
Base-Backbone interact. energy: -2.532
local terms energy: -304.698127
where:
bonds (distance) C4'-P energy: -63.622
bonds (distance) P-C4' energy: -53.686
flat angles C4'-P-C4' energy: -71.581
flat angles P-C4'-P energy: -41.001
tors. eta vs tors. theta energy: -74.808
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: 2
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1002.897631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.897631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.657021 (E_RNA)
where:
Base-Base interactions energy: -681.593
where: short stacking energy: -299.196
Base-Backbone interact. energy: -1.438
local terms energy: -321.626737
where:
bonds (distance) C4'-P energy: -62.835
bonds (distance) P-C4' energy: -63.377
flat angles C4'-P-C4' energy: -72.585
flat angles P-C4'-P energy: -52.157
tors. eta vs tors. theta energy: -70.673
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1021.515245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.515245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.858030 (E_RNA)
where:
Base-Base interactions energy: -704.265
where: short stacking energy: -289.515
Base-Backbone interact. energy: -1.033
local terms energy: -316.559177
where:
bonds (distance) C4'-P energy: -67.783
bonds (distance) P-C4' energy: -56.173
flat angles C4'-P-C4' energy: -68.733
flat angles P-C4'-P energy: -47.882
tors. eta vs tors. theta energy: -75.988
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -951.943196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.943196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.202698 (E_RNA)
where:
Base-Base interactions energy: -676.512
where: short stacking energy: -281.801
Base-Backbone interact. energy: -0.208
local terms energy: -275.483098
where:
bonds (distance) C4'-P energy: -47.451
bonds (distance) P-C4' energy: -56.061
flat angles C4'-P-C4' energy: -68.756
flat angles P-C4'-P energy: -37.438
tors. eta vs tors. theta energy: -65.778
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -874.083602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.083602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.760394 (E_RNA)
where:
Base-Base interactions energy: -597.105
where: short stacking energy: -245.439
Base-Backbone interact. energy: -1.353
local terms energy: -276.302693
where:
bonds (distance) C4'-P energy: -55.480
bonds (distance) P-C4' energy: -63.572
flat angles C4'-P-C4' energy: -66.606
flat angles P-C4'-P energy: -33.394
tors. eta vs tors. theta energy: -57.250
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -795.309297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.309297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.110321 (E_RNA)
where:
Base-Base interactions energy: -518.657
where: short stacking energy: -230.097
Base-Backbone interact. energy: 1.408
local terms energy: -278.860879
where:
bonds (distance) C4'-P energy: -59.191
bonds (distance) P-C4' energy: -64.610
flat angles C4'-P-C4' energy: -59.031
flat angles P-C4'-P energy: -40.601
tors. eta vs tors. theta energy: -55.428
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -825.605872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.605872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.004575 (E_RNA)
where:
Base-Base interactions energy: -562.268
where: short stacking energy: -232.256
Base-Backbone interact. energy: 1.110
local terms energy: -264.846676
where:
bonds (distance) C4'-P energy: -53.947
bonds (distance) P-C4' energy: -61.548
flat angles C4'-P-C4' energy: -60.186
flat angles P-C4'-P energy: -38.700
tors. eta vs tors. theta energy: -50.466
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -720.200972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.200972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.719054 (E_RNA)
where:
Base-Base interactions energy: -485.684
where: short stacking energy: -205.696
Base-Backbone interact. energy: 0.165
local terms energy: -235.200617
where:
bonds (distance) C4'-P energy: -45.919
bonds (distance) P-C4' energy: -50.641
flat angles C4'-P-C4' energy: -60.416
flat angles P-C4'-P energy: -29.320
tors. eta vs tors. theta energy: -48.904
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -711.453334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.453334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.144342 (E_RNA)
where:
Base-Base interactions energy: -464.588
where: short stacking energy: -194.749
Base-Backbone interact. energy: 0.321
local terms energy: -247.877569
where:
bonds (distance) C4'-P energy: -50.060
bonds (distance) P-C4' energy: -59.684
flat angles C4'-P-C4' energy: -58.768
flat angles P-C4'-P energy: -37.632
tors. eta vs tors. theta energy: -41.734
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -665.845062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.845062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.004418 (E_RNA)
where:
Base-Base interactions energy: -436.120
where: short stacking energy: -176.720
Base-Backbone interact. energy: 3.675
local terms energy: -234.559218
where:
bonds (distance) C4'-P energy: -55.644
bonds (distance) P-C4' energy: -60.379
flat angles C4'-P-C4' energy: -51.085
flat angles P-C4'-P energy: -36.632
tors. eta vs tors. theta energy: -30.819
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1064.564688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.564688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.752956 (E_RNA)
where:
Base-Base interactions energy: -740.498
where: short stacking energy: -280.930
Base-Backbone interact. energy: -1.797
local terms energy: -323.458231
where:
bonds (distance) C4'-P energy: -70.001
bonds (distance) P-C4' energy: -63.156
flat angles C4'-P-C4' energy: -73.200
flat angles P-C4'-P energy: -39.709
tors. eta vs tors. theta energy: -77.393
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1035.598734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.598734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.960365 (E_RNA)
where:
Base-Base interactions energy: -734.791
where: short stacking energy: -293.525
Base-Backbone interact. energy: -0.704
local terms energy: -300.464886
where:
bonds (distance) C4'-P energy: -57.184
bonds (distance) P-C4' energy: -60.691
flat angles C4'-P-C4' energy: -66.697
flat angles P-C4'-P energy: -48.344
tors. eta vs tors. theta energy: -67.549
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -976.998577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.998577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.969226 (E_RNA)
where:
Base-Base interactions energy: -687.020
where: short stacking energy: -307.669
Base-Backbone interact. energy: -1.480
local terms energy: -290.470129
where:
bonds (distance) C4'-P energy: -49.750
bonds (distance) P-C4' energy: -58.417
flat angles C4'-P-C4' energy: -63.667
flat angles P-C4'-P energy: -45.661
tors. eta vs tors. theta energy: -72.975
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: 4, replica: 5
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -965.892269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.892269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.437065 (E_RNA)
where:
Base-Base interactions energy: -660.506
where: short stacking energy: -269.533
Base-Backbone interact. energy: -1.778
local terms energy: -304.153527
where:
bonds (distance) C4'-P energy: -62.556
bonds (distance) P-C4' energy: -68.663
flat angles C4'-P-C4' energy: -63.791
flat angles P-C4'-P energy: -38.402
tors. eta vs tors. theta energy: -70.741
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: 1
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -910.611155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.611155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.020095 (E_RNA)
where:
Base-Base interactions energy: -642.608
where: short stacking energy: -279.889
Base-Backbone interact. energy: -1.242
local terms energy: -267.170364
where:
bonds (distance) C4'-P energy: -49.179
bonds (distance) P-C4' energy: -56.231
flat angles C4'-P-C4' energy: -49.096
flat angles P-C4'-P energy: -45.365
tors. eta vs tors. theta energy: -67.299
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -874.614822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.614822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.219132 (E_RNA)
where:
Base-Base interactions energy: -596.796
where: short stacking energy: -266.197
Base-Backbone interact. energy: -1.910
local terms energy: -276.513538
where:
bonds (distance) C4'-P energy: -58.080
bonds (distance) P-C4' energy: -46.399
flat angles C4'-P-C4' energy: -64.466
flat angles P-C4'-P energy: -42.980
tors. eta vs tors. theta energy: -64.589
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -813.173122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.173122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.803121 (E_RNA)
where:
Base-Base interactions energy: -567.299
where: short stacking energy: -235.539
Base-Backbone interact. energy: -0.185
local terms energy: -246.318993
where:
bonds (distance) C4'-P energy: -46.495
bonds (distance) P-C4' energy: -53.683
flat angles C4'-P-C4' energy: -61.538
flat angles P-C4'-P energy: -31.607
tors. eta vs tors. theta energy: -52.996
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -731.511982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.511982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.127597 (E_RNA)
where:
Base-Base interactions energy: -500.682
where: short stacking energy: -210.774
Base-Backbone interact. energy: 0.011
local terms energy: -231.456274
where:
bonds (distance) C4'-P energy: -59.007
bonds (distance) P-C4' energy: -52.612
flat angles C4'-P-C4' energy: -54.958
flat angles P-C4'-P energy: -27.495
tors. eta vs tors. theta energy: -37.385
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: 9, replica: 10
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -670.965082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.965082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.808113 (E_RNA)
where:
Base-Base interactions energy: -432.035
where: short stacking energy: -180.462
Base-Backbone interact. energy: -1.343
local terms energy: -238.430272
where:
bonds (distance) C4'-P energy: -53.974
bonds (distance) P-C4' energy: -62.010
flat angles C4'-P-C4' energy: -53.190
flat angles P-C4'-P energy: -35.187
tors. eta vs tors. theta energy: -34.070
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -651.327516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.327516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.599162 (E_RNA)
where:
Base-Base interactions energy: -432.138
where: short stacking energy: -189.844
Base-Backbone interact. energy: 3.365
local terms energy: -222.826366
where:
bonds (distance) C4'-P energy: -49.647
bonds (distance) P-C4' energy: -56.009
flat angles C4'-P-C4' energy: -53.324
flat angles P-C4'-P energy: -35.663
tors. eta vs tors. theta energy: -28.184
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1084.513031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.513031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.164173 (E_RNA)
where:
Base-Base interactions energy: -763.661
where: short stacking energy: -295.083
Base-Backbone interact. energy: -1.574
local terms energy: -319.929164
where:
bonds (distance) C4'-P energy: -58.075
bonds (distance) P-C4' energy: -62.478
flat angles C4'-P-C4' energy: -74.775
flat angles P-C4'-P energy: -42.874
tors. eta vs tors. theta energy: -81.727
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -988.398635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.398635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.817980 (E_RNA)
where:
Base-Base interactions energy: -674.524
where: short stacking energy: -282.039
Base-Backbone interact. energy: -0.775
local terms energy: -313.519353
where:
bonds (distance) C4'-P energy: -61.586
bonds (distance) P-C4' energy: -64.660
flat angles C4'-P-C4' energy: -74.986
flat angles P-C4'-P energy: -42.353
tors. eta vs tors. theta energy: -69.934
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -971.621152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.621152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.865939 (E_RNA)
where:
Base-Base interactions energy: -648.358
where: short stacking energy: -287.914
Base-Backbone interact. energy: -1.185
local terms energy: -322.323708
where:
bonds (distance) C4'-P energy: -61.350
bonds (distance) P-C4' energy: -65.985
flat angles C4'-P-C4' energy: -70.398
flat angles P-C4'-P energy: -44.970
tors. eta vs tors. theta energy: -79.621
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -922.853022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.853022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.511025 (E_RNA)
where:
Base-Base interactions energy: -631.781
where: short stacking energy: -265.048
Base-Backbone interact. energy: 2.304
local terms energy: -294.034488
where:
bonds (distance) C4'-P energy: -67.631
bonds (distance) P-C4' energy: -56.405
flat angles C4'-P-C4' energy: -62.657
flat angles P-C4'-P energy: -43.044
tors. eta vs tors. theta energy: -64.298
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -871.500551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.500551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.405539 (E_RNA)
where:
Base-Base interactions energy: -589.337
where: short stacking energy: -263.076
Base-Backbone interact. energy: -1.570
local terms energy: -281.498971
where:
bonds (distance) C4'-P energy: -50.352
bonds (distance) P-C4' energy: -57.767
flat angles C4'-P-C4' energy: -59.431
flat angles P-C4'-P energy: -44.392
tors. eta vs tors. theta energy: -69.557
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: 6, replica: 1
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -879.318990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.318990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.699318 (E_RNA)
where:
Base-Base interactions energy: -606.634
where: short stacking energy: -266.713
Base-Backbone interact. energy: -1.747
local terms energy: -271.318713
where:
bonds (distance) C4'-P energy: -59.819
bonds (distance) P-C4' energy: -52.939
flat angles C4'-P-C4' energy: -53.631
flat angles P-C4'-P energy: -41.244
tors. eta vs tors. theta energy: -63.686
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -840.458280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.458280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.946404 (E_RNA)
where:
Base-Base interactions energy: -594.245
where: short stacking energy: -255.888
Base-Backbone interact. energy: -0.911
local terms energy: -245.789673
where:
bonds (distance) C4'-P energy: -42.411
bonds (distance) P-C4' energy: -52.374
flat angles C4'-P-C4' energy: -59.511
flat angles P-C4'-P energy: -31.447
tors. eta vs tors. theta energy: -60.048
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -745.779967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.779967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.932930 (E_RNA)
where:
Base-Base interactions energy: -497.132
where: short stacking energy: -218.110
Base-Backbone interact. energy: -0.835
local terms energy: -247.965870
where:
bonds (distance) C4'-P energy: -47.696
bonds (distance) P-C4' energy: -44.412
flat angles C4'-P-C4' energy: -58.910
flat angles P-C4'-P energy: -44.999
tors. eta vs tors. theta energy: -51.949
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -678.906985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.906985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.819836 (E_RNA)
where:
Base-Base interactions energy: -453.942
where: short stacking energy: -203.423
Base-Backbone interact. energy: 1.786
local terms energy: -227.663977
where:
bonds (distance) C4'-P energy: -50.288
bonds (distance) P-C4' energy: -49.003
flat angles C4'-P-C4' energy: -51.472
flat angles P-C4'-P energy: -36.915
tors. eta vs tors. theta energy: -39.986
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -641.613950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.613950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.308236 (E_RNA)
where:
Base-Base interactions energy: -438.174
where: short stacking energy: -184.481
Base-Backbone interact. energy: 0.265
local terms energy: -208.399571
where:
bonds (distance) C4'-P energy: -50.740
bonds (distance) P-C4' energy: -57.481
flat angles C4'-P-C4' energy: -48.160
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -28.813
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: 1, replica: 6
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1079.083510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.083510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.321457 (E_RNA)
where:
Base-Base interactions energy: -760.009
where: short stacking energy: -324.147
Base-Backbone interact. energy: -1.603
local terms energy: -318.708989
where:
bonds (distance) C4'-P energy: -56.410
bonds (distance) P-C4' energy: -64.503
flat angles C4'-P-C4' energy: -69.449
flat angles P-C4'-P energy: -52.419
tors. eta vs tors. theta energy: -75.928
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: 2, replica: 7
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1026.184444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.184444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.323675 (E_RNA)
where:
Base-Base interactions energy: -716.846
where: short stacking energy: -302.891
Base-Backbone interact. energy: 1.053
local terms energy: -310.531228
where:
bonds (distance) C4'-P energy: -54.280
bonds (distance) P-C4' energy: -63.932
flat angles C4'-P-C4' energy: -68.199
flat angles P-C4'-P energy: -50.061
tors. eta vs tors. theta energy: -74.060
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: 3, replica: 5
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -960.159158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.159158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.341138 (E_RNA)
where:
Base-Base interactions energy: -659.267
where: short stacking energy: -267.820
Base-Backbone interact. energy: -2.672
local terms energy: -298.402981
where:
bonds (distance) C4'-P energy: -61.348
bonds (distance) P-C4' energy: -53.166
flat angles C4'-P-C4' energy: -66.660
flat angles P-C4'-P energy: -42.618
tors. eta vs tors. theta energy: -74.611
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -910.652827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.652827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.521239 (E_RNA)
where:
Base-Base interactions energy: -616.929
where: short stacking energy: -265.495
Base-Backbone interact. energy: 4.673
local terms energy: -301.265250
where:
bonds (distance) C4'-P energy: -60.484
bonds (distance) P-C4' energy: -67.779
flat angles C4'-P-C4' energy: -65.751
flat angles P-C4'-P energy: -38.359
tors. eta vs tors. theta energy: -68.892
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -907.403417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.403417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.649545 (E_RNA)
where:
Base-Base interactions energy: -614.224
where: short stacking energy: -252.636
Base-Backbone interact. energy: -0.620
local terms energy: -292.805533
where:
bonds (distance) C4'-P energy: -56.267
bonds (distance) P-C4' energy: -67.208
flat angles C4'-P-C4' energy: -66.626
flat angles P-C4'-P energy: -44.223
tors. eta vs tors. theta energy: -58.482
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -855.108804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.108804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.483323 (E_RNA)
where:
Base-Base interactions energy: -589.189
where: short stacking energy: -257.911
Base-Backbone interact. energy: -2.710
local terms energy: -263.585034
where:
bonds (distance) C4'-P energy: -52.756
bonds (distance) P-C4' energy: -63.988
flat angles C4'-P-C4' energy: -58.120
flat angles P-C4'-P energy: -28.888
tors. eta vs tors. theta energy: -59.833
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -813.569562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.569562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.087147 (E_RNA)
where:
Base-Base interactions energy: -540.682
where: short stacking energy: -236.709
Base-Backbone interact. energy: -0.226
local terms energy: -273.179300
where:
bonds (distance) C4'-P energy: -58.689
bonds (distance) P-C4' energy: -53.749
flat angles C4'-P-C4' energy: -67.315
flat angles P-C4'-P energy: -40.326
tors. eta vs tors. theta energy: -53.101
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -799.742523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.742523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.467229 (E_RNA)
where:
Base-Base interactions energy: -521.068
where: short stacking energy: -236.157
Base-Backbone interact. energy: -1.258
local terms energy: -278.140637
where:
bonds (distance) C4'-P energy: -54.123
bonds (distance) P-C4' energy: -53.453
flat angles C4'-P-C4' energy: -66.396
flat angles P-C4'-P energy: -39.380
tors. eta vs tors. theta energy: -64.788
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -676.753931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.753931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.560499 (E_RNA)
where:
Base-Base interactions energy: -444.079
where: short stacking energy: -198.732
Base-Backbone interact. energy: -3.124
local terms energy: -230.357338
where:
bonds (distance) C4'-P energy: -63.104
bonds (distance) P-C4' energy: -43.907
flat angles C4'-P-C4' energy: -55.636
flat angles P-C4'-P energy: -29.326
tors. eta vs tors. theta energy: -38.384
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -667.653796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.653796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.903986 (E_RNA)
where:
Base-Base interactions energy: -420.450
where: short stacking energy: -175.708
Base-Backbone interact. energy: 0.463
local terms energy: -247.917268
where:
bonds (distance) C4'-P energy: -66.808
bonds (distance) P-C4' energy: -60.142
flat angles C4'-P-C4' energy: -51.441
flat angles P-C4'-P energy: -25.802
tors. eta vs tors. theta energy: -43.724
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1089.725228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.725228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.510256 (E_RNA)
where:
Base-Base interactions energy: -748.324
where: short stacking energy: -306.650
Base-Backbone interact. energy: 0.299
local terms energy: -342.485473
where:
bonds (distance) C4'-P energy: -69.909
bonds (distance) P-C4' energy: -65.522
flat angles C4'-P-C4' energy: -74.321
flat angles P-C4'-P energy: -56.716
tors. eta vs tors. theta energy: -76.018
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -998.225645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.225645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.441459 (E_RNA)
where:
Base-Base interactions energy: -683.515
where: short stacking energy: -291.738
Base-Backbone interact. energy: 2.257
local terms energy: -317.183801
where:
bonds (distance) C4'-P energy: -53.296
bonds (distance) P-C4' energy: -62.793
flat angles C4'-P-C4' energy: -77.898
flat angles P-C4'-P energy: -55.417
tors. eta vs tors. theta energy: -67.780
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -962.773439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.773439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.117909 (E_RNA)
where:
Base-Base interactions energy: -661.628
where: short stacking energy: -286.154
Base-Backbone interact. energy: -0.164
local terms energy: -301.325639
where:
bonds (distance) C4'-P energy: -62.252
bonds (distance) P-C4' energy: -49.508
flat angles C4'-P-C4' energy: -77.378
flat angles P-C4'-P energy: -35.105
tors. eta vs tors. theta energy: -77.083
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -923.897168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.897168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.150371 (E_RNA)
where:
Base-Base interactions energy: -627.578
where: short stacking energy: -266.807
Base-Backbone interact. energy: -0.860
local terms energy: -299.713175
where:
bonds (distance) C4'-P energy: -64.257
bonds (distance) P-C4' energy: -66.697
flat angles C4'-P-C4' energy: -66.042
flat angles P-C4'-P energy: -40.332
tors. eta vs tors. theta energy: -62.385
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: 5, replica: 1
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -892.938587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.938587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.342290 (E_RNA)
where:
Base-Base interactions energy: -607.141
where: short stacking energy: -259.852
Base-Backbone interact. energy: -1.757
local terms energy: -284.444316
where:
bonds (distance) C4'-P energy: -55.517
bonds (distance) P-C4' energy: -66.394
flat angles C4'-P-C4' energy: -62.731
flat angles P-C4'-P energy: -38.919
tors. eta vs tors. theta energy: -60.883
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -849.491878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.491878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.381350 (E_RNA)
where:
Base-Base interactions energy: -603.318
where: short stacking energy: -250.363
Base-Backbone interact. energy: -2.011
local terms energy: -247.052591
where:
bonds (distance) C4'-P energy: -58.865
bonds (distance) P-C4' energy: -52.281
flat angles C4'-P-C4' energy: -50.668
flat angles P-C4'-P energy: -34.705
tors. eta vs tors. theta energy: -50.533
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: 7, replica: 3
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -781.023062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.023062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.436965 (E_RNA)
where:
Base-Base interactions energy: -540.574
where: short stacking energy: -230.164
Base-Backbone interact. energy: 2.493
local terms energy: -243.356140
where:
bonds (distance) C4'-P energy: -48.258
bonds (distance) P-C4' energy: -58.005
flat angles C4'-P-C4' energy: -55.697
flat angles P-C4'-P energy: -36.865
tors. eta vs tors. theta energy: -44.531
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -747.082640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.082640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.820835 (E_RNA)
where:
Base-Base interactions energy: -514.294
where: short stacking energy: -217.551
Base-Backbone interact. energy: -1.842
local terms energy: -231.684708
where:
bonds (distance) C4'-P energy: -51.936
bonds (distance) P-C4' energy: -53.978
flat angles C4'-P-C4' energy: -54.089
flat angles P-C4'-P energy: -29.689
tors. eta vs tors. theta energy: -41.992
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -680.003633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.003633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.897794 (E_RNA)
where:
Base-Base interactions energy: -447.261
where: short stacking energy: -185.281
Base-Backbone interact. energy: -1.869
local terms energy: -231.768377
where:
bonds (distance) C4'-P energy: -44.630
bonds (distance) P-C4' energy: -66.427
flat angles C4'-P-C4' energy: -57.170
flat angles P-C4'-P energy: -31.001
tors. eta vs tors. theta energy: -32.541
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -660.563184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.563184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.245472 (E_RNA)
where:
Base-Base interactions energy: -442.044
where: short stacking energy: -173.387
Base-Backbone interact. energy: -0.091
local terms energy: -219.110034
where:
bonds (distance) C4'-P energy: -50.141
bonds (distance) P-C4' energy: -53.967
flat angles C4'-P-C4' energy: -56.419
flat angles P-C4'-P energy: -33.095
tors. eta vs tors. theta energy: -25.488
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1086.930779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.930779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.604487 (E_RNA)
where:
Base-Base interactions energy: -773.554
where: short stacking energy: -303.651
Base-Backbone interact. energy: -2.283
local terms energy: -312.767592
where:
bonds (distance) C4'-P energy: -58.988
bonds (distance) P-C4' energy: -64.080
flat angles C4'-P-C4' energy: -70.963
flat angles P-C4'-P energy: -49.543
tors. eta vs tors. theta energy: -69.193
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1020.884754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.884754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.264362 (E_RNA)
where:
Base-Base interactions energy: -702.484
where: short stacking energy: -309.437
Base-Backbone interact. energy: -1.020
local terms energy: -317.761203
where:
bonds (distance) C4'-P energy: -56.524
bonds (distance) P-C4' energy: -57.920
flat angles C4'-P-C4' energy: -65.358
flat angles P-C4'-P energy: -55.050
tors. eta vs tors. theta energy: -82.910
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1031.012572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.012572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.391384 (E_RNA)
where:
Base-Base interactions energy: -721.434
where: short stacking energy: -287.413
Base-Backbone interact. energy: -0.115
local terms energy: -309.842289
where:
bonds (distance) C4'-P energy: -64.746
bonds (distance) P-C4' energy: -70.033
flat angles C4'-P-C4' energy: -64.179
flat angles P-C4'-P energy: -52.082
tors. eta vs tors. theta energy: -58.803
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -917.974365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.974365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.292103 (E_RNA)
where:
Base-Base interactions energy: -648.008
where: short stacking energy: -262.613
Base-Backbone interact. energy: 1.234
local terms energy: -271.517841
where:
bonds (distance) C4'-P energy: -46.451
bonds (distance) P-C4' energy: -61.698
flat angles C4'-P-C4' energy: -62.409
flat angles P-C4'-P energy: -39.818
tors. eta vs tors. theta energy: -61.141
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -900.552053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.552053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.144280 (E_RNA)
where:
Base-Base interactions energy: -595.432
where: short stacking energy: -270.536
Base-Backbone interact. energy: -1.641
local terms energy: -304.070698
where:
bonds (distance) C4'-P energy: -57.826
bonds (distance) P-C4' energy: -61.361
flat angles C4'-P-C4' energy: -68.592
flat angles P-C4'-P energy: -46.600
tors. eta vs tors. theta energy: -69.691
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -857.774662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.774662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.979499 (E_RNA)
where:
Base-Base interactions energy: -611.172
where: short stacking energy: -252.329
Base-Backbone interact. energy: -1.934
local terms energy: -244.873389
where:
bonds (distance) C4'-P energy: -49.154
bonds (distance) P-C4' energy: -54.109
flat angles C4'-P-C4' energy: -54.009
flat angles P-C4'-P energy: -41.865
tors. eta vs tors. theta energy: -45.736
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -752.097291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.097291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.028480 (E_RNA)
where:
Base-Base interactions energy: -494.711
where: short stacking energy: -209.995
Base-Backbone interact. energy: -2.203
local terms energy: -256.114551
where:
bonds (distance) C4'-P energy: -54.986
bonds (distance) P-C4' energy: -64.293
flat angles C4'-P-C4' energy: -59.143
flat angles P-C4'-P energy: -39.317
tors. eta vs tors. theta energy: -38.376
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -733.756752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.756752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.093857 (E_RNA)
where:
Base-Base interactions energy: -503.503
where: short stacking energy: -220.732
Base-Backbone interact. energy: -1.196
local terms energy: -229.394085
where:
bonds (distance) C4'-P energy: -53.133
bonds (distance) P-C4' energy: -46.057
flat angles C4'-P-C4' energy: -56.651
flat angles P-C4'-P energy: -27.854
tors. eta vs tors. theta energy: -45.699
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -672.427621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.427621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.937823 (E_RNA)
where:
Base-Base interactions energy: -452.126
where: short stacking energy: -205.648
Base-Backbone interact. energy: -1.584
local terms energy: -219.227407
where:
bonds (distance) C4'-P energy: -37.871
bonds (distance) P-C4' energy: -44.586
flat angles C4'-P-C4' energy: -59.653
flat angles P-C4'-P energy: -32.457
tors. eta vs tors. theta energy: -44.660
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -690.540241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.540241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.771066 (E_RNA)
where:
Base-Base interactions energy: -462.628
where: short stacking energy: -191.043
Base-Backbone interact. energy: 1.231
local terms energy: -229.374614
where:
bonds (distance) C4'-P energy: -47.910
bonds (distance) P-C4' energy: -56.276
flat angles C4'-P-C4' energy: -53.632
flat angles P-C4'-P energy: -38.261
tors. eta vs tors. theta energy: -33.296
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1091.648689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.648689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.097872 (E_RNA)
where:
Base-Base interactions energy: -759.189
where: short stacking energy: -307.995
Base-Backbone interact. energy: -0.011
local terms energy: -333.898333
where:
bonds (distance) C4'-P energy: -65.253
bonds (distance) P-C4' energy: -59.492
flat angles C4'-P-C4' energy: -73.406
flat angles P-C4'-P energy: -53.667
tors. eta vs tors. theta energy: -82.080
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1032.244651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.244651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.535519 (E_RNA)
where:
Base-Base interactions energy: -696.988
where: short stacking energy: -303.031
Base-Backbone interact. energy: -2.174
local terms energy: -333.373316
where:
bonds (distance) C4'-P energy: -65.985
bonds (distance) P-C4' energy: -71.128
flat angles C4'-P-C4' energy: -72.442
flat angles P-C4'-P energy: -41.344
tors. eta vs tors. theta energy: -82.473
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -977.153592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.153592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.354524 (E_RNA)
where:
Base-Base interactions energy: -675.642
where: short stacking energy: -287.428
Base-Backbone interact. energy: -0.849
local terms energy: -300.863378
where:
bonds (distance) C4'-P energy: -68.689
bonds (distance) P-C4' energy: -55.565
flat angles C4'-P-C4' energy: -61.824
flat angles P-C4'-P energy: -40.041
tors. eta vs tors. theta energy: -74.745
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -968.325849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.325849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.489443 (E_RNA)
where:
Base-Base interactions energy: -674.690
where: short stacking energy: -287.921
Base-Backbone interact. energy: -3.129
local terms energy: -290.670938
where:
bonds (distance) C4'-P energy: -66.564
bonds (distance) P-C4' energy: -49.858
flat angles C4'-P-C4' energy: -61.226
flat angles P-C4'-P energy: -31.918
tors. eta vs tors. theta energy: -81.105
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -878.962227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.962227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.527275 (E_RNA)
where:
Base-Base interactions energy: -597.742
where: short stacking energy: -269.312
Base-Backbone interact. energy: 2.559
local terms energy: -284.344061
where:
bonds (distance) C4'-P energy: -50.281
bonds (distance) P-C4' energy: -55.256
flat angles C4'-P-C4' energy: -65.605
flat angles P-C4'-P energy: -42.962
tors. eta vs tors. theta energy: -70.239
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -813.256510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.256510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.418678 (E_RNA)
where:
Base-Base interactions energy: -539.588
where: short stacking energy: -230.366
Base-Backbone interact. energy: -0.781
local terms energy: -273.049852
where:
bonds (distance) C4'-P energy: -41.455
bonds (distance) P-C4' energy: -67.148
flat angles C4'-P-C4' energy: -69.574
flat angles P-C4'-P energy: -40.036
tors. eta vs tors. theta energy: -54.837
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -785.672221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.672221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.352171 (E_RNA)
where:
Base-Base interactions energy: -539.537
where: short stacking energy: -231.537
Base-Backbone interact. energy: 0.775
local terms energy: -247.590631
where:
bonds (distance) C4'-P energy: -44.774
bonds (distance) P-C4' energy: -54.536
flat angles C4'-P-C4' energy: -62.726
flat angles P-C4'-P energy: -36.187
tors. eta vs tors. theta energy: -49.368
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -696.794154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.794154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.465221 (E_RNA)
where:
Base-Base interactions energy: -463.618
where: short stacking energy: -207.446
Base-Backbone interact. energy: -2.329
local terms energy: -231.518346
where:
bonds (distance) C4'-P energy: -53.030
bonds (distance) P-C4' energy: -59.487
flat angles C4'-P-C4' energy: -57.097
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -38.464
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -706.437155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.437155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.172552 (E_RNA)
where:
Base-Base interactions energy: -489.939
where: short stacking energy: -207.126
Base-Backbone interact. energy: -0.756
local terms energy: -216.477914
where:
bonds (distance) C4'-P energy: -43.294
bonds (distance) P-C4' energy: -45.001
flat angles C4'-P-C4' energy: -58.536
flat angles P-C4'-P energy: -26.929
tors. eta vs tors. theta energy: -42.717
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -667.292996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.292996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.763911 (E_RNA)
where:
Base-Base interactions energy: -449.100
where: short stacking energy: -205.307
Base-Backbone interact. energy: 0.958
local terms energy: -220.622637
where:
bonds (distance) C4'-P energy: -51.557
bonds (distance) P-C4' energy: -49.626
flat angles C4'-P-C4' energy: -41.275
flat angles P-C4'-P energy: -37.291
tors. eta vs tors. theta energy: -40.874
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: 1, replica: 6
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1083.817527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.817527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.744733 (E_RNA)
where:
Base-Base interactions energy: -766.772
where: short stacking energy: -322.904
Base-Backbone interact. energy: -0.848
local terms energy: -317.124113
where:
bonds (distance) C4'-P energy: -63.918
bonds (distance) P-C4' energy: -59.558
flat angles C4'-P-C4' energy: -63.939
flat angles P-C4'-P energy: -50.782
tors. eta vs tors. theta energy: -78.928
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1009.559334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.559334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.722164 (E_RNA)
where:
Base-Base interactions energy: -696.679
where: short stacking energy: -288.507
Base-Backbone interact. energy: 0.288
local terms energy: -313.331306
where:
bonds (distance) C4'-P energy: -67.539
bonds (distance) P-C4' energy: -59.933
flat angles C4'-P-C4' energy: -68.981
flat angles P-C4'-P energy: -47.836
tors. eta vs tors. theta energy: -69.042
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1004.287907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.287907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.409005 (E_RNA)
where:
Base-Base interactions energy: -681.478
where: short stacking energy: -299.950
Base-Backbone interact. energy: -1.974
local terms energy: -320.956777
where:
bonds (distance) C4'-P energy: -66.920
bonds (distance) P-C4' energy: -62.785
flat angles C4'-P-C4' energy: -71.237
flat angles P-C4'-P energy: -50.310
tors. eta vs tors. theta energy: -69.704
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -991.805929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.805929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.123695 (E_RNA)
where:
Base-Base interactions energy: -697.811
where: short stacking energy: -294.245
Base-Backbone interact. energy: -0.481
local terms energy: -293.831264
where:
bonds (distance) C4'-P energy: -41.295
bonds (distance) P-C4' energy: -64.127
flat angles C4'-P-C4' energy: -60.497
flat angles P-C4'-P energy: -47.855
tors. eta vs tors. theta energy: -80.058
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -874.929150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.929150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.556251 (E_RNA)
where:
Base-Base interactions energy: -583.502
where: short stacking energy: -249.420
Base-Backbone interact. energy: -2.824
local terms energy: -289.230838
where:
bonds (distance) C4'-P energy: -49.049
bonds (distance) P-C4' energy: -65.349
flat angles C4'-P-C4' energy: -69.154
flat angles P-C4'-P energy: -43.972
tors. eta vs tors. theta energy: -61.706
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -817.986720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.986720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.592520 (E_RNA)
where:
Base-Base interactions energy: -562.308
where: short stacking energy: -237.218
Base-Backbone interact. energy: 1.280
local terms energy: -257.564129
where:
bonds (distance) C4'-P energy: -53.796
bonds (distance) P-C4' energy: -51.286
flat angles C4'-P-C4' energy: -64.564
flat angles P-C4'-P energy: -32.239
tors. eta vs tors. theta energy: -55.680
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -769.630884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.630884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.268125 (E_RNA)
where:
Base-Base interactions energy: -509.810
where: short stacking energy: -210.767
Base-Backbone interact. energy: -1.529
local terms energy: -258.929173
where:
bonds (distance) C4'-P energy: -62.945
bonds (distance) P-C4' energy: -62.107
flat angles C4'-P-C4' energy: -61.446
flat angles P-C4'-P energy: -27.742
tors. eta vs tors. theta energy: -44.689
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -720.535903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.535903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.782465 (E_RNA)
where:
Base-Base interactions energy: -479.419
where: short stacking energy: -204.367
Base-Backbone interact. energy: -0.106
local terms energy: -241.258290
where:
bonds (distance) C4'-P energy: -44.874
bonds (distance) P-C4' energy: -53.874
flat angles C4'-P-C4' energy: -66.439
flat angles P-C4'-P energy: -32.192
tors. eta vs tors. theta energy: -43.880
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -678.404452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.404452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.491761 (E_RNA)
where:
Base-Base interactions energy: -461.304
where: short stacking energy: -214.015
Base-Backbone interact. energy: -0.387
local terms energy: -217.800836
where:
bonds (distance) C4'-P energy: -54.713
bonds (distance) P-C4' energy: -48.252
flat angles C4'-P-C4' energy: -35.225
flat angles P-C4'-P energy: -40.108
tors. eta vs tors. theta energy: -39.503
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: 10, replica: 10
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -674.216821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.216821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.916432 (E_RNA)
where:
Base-Base interactions energy: -445.415
where: short stacking energy: -195.314
Base-Backbone interact. energy: 1.015
local terms energy: -230.516502
where:
bonds (distance) C4'-P energy: -46.576
bonds (distance) P-C4' energy: -60.054
flat angles C4'-P-C4' energy: -61.054
flat angles P-C4'-P energy: -28.860
tors. eta vs tors. theta energy: -33.973
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1052.130620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.130620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.801469 (E_RNA)
where:
Base-Base interactions energy: -719.533
where: short stacking energy: -302.747
Base-Backbone interact. energy: -1.456
local terms energy: -333.813062
where:
bonds (distance) C4'-P energy: -72.152
bonds (distance) P-C4' energy: -72.134
flat angles C4'-P-C4' energy: -59.536
flat angles P-C4'-P energy: -48.154
tors. eta vs tors. theta energy: -81.838
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1077.941761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.941761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.345797 (E_RNA)
where:
Base-Base interactions energy: -755.361
where: short stacking energy: -303.119
Base-Backbone interact. energy: 1.587
local terms energy: -325.571209
where:
bonds (distance) C4'-P energy: -61.759
bonds (distance) P-C4' energy: -68.147
flat angles C4'-P-C4' energy: -70.802
flat angles P-C4'-P energy: -50.632
tors. eta vs tors. theta energy: -74.230
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -977.209236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.209236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.356097 (E_RNA)
where:
Base-Base interactions energy: -674.912
where: short stacking energy: -287.555
Base-Backbone interact. energy: -1.966
local terms energy: -300.477557
where:
bonds (distance) C4'-P energy: -60.106
bonds (distance) P-C4' energy: -61.031
flat angles C4'-P-C4' energy: -64.212
flat angles P-C4'-P energy: -45.454
tors. eta vs tors. theta energy: -69.675
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1010.431355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.431355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.249613 (E_RNA)
where:
Base-Base interactions energy: -700.777
where: short stacking energy: -288.573
Base-Backbone interact. energy: -0.668
local terms energy: -311.804508
where:
bonds (distance) C4'-P energy: -62.917
bonds (distance) P-C4' energy: -68.525
flat angles C4'-P-C4' energy: -73.102
flat angles P-C4'-P energy: -40.930
tors. eta vs tors. theta energy: -66.331
Dist. restrs. and SS energy: 2.818 (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: 128
Temperature: 1.100000
Total energy: -882.204601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.204601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.329350 (E_RNA)
where:
Base-Base interactions energy: -599.074
where: short stacking energy: -255.647
Base-Backbone interact. energy: -0.694
local terms energy: -282.561178
where:
bonds (distance) C4'-P energy: -62.341
bonds (distance) P-C4' energy: -57.809
flat angles C4'-P-C4' energy: -63.382
flat angles P-C4'-P energy: -40.454
tors. eta vs tors. theta energy: -58.575
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -869.772543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.772543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.307564 (E_RNA)
where:
Base-Base interactions energy: -605.387
where: short stacking energy: -257.178
Base-Backbone interact. energy: 2.180
local terms energy: -267.101232
where:
bonds (distance) C4'-P energy: -46.082
bonds (distance) P-C4' energy: -48.594
flat angles C4'-P-C4' energy: -60.150
flat angles P-C4'-P energy: -39.782
tors. eta vs tors. theta energy: -72.493
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -765.484558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.484558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.262222 (E_RNA)
where:
Base-Base interactions energy: -514.677
where: short stacking energy: -221.096
Base-Backbone interact. energy: -1.083
local terms energy: -250.502217
where:
bonds (distance) C4'-P energy: -50.255
bonds (distance) P-C4' energy: -54.755
flat angles C4'-P-C4' energy: -57.191
flat angles P-C4'-P energy: -35.869
tors. eta vs tors. theta energy: -52.432
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -716.806254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.806254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.741506 (E_RNA)
where:
Base-Base interactions energy: -485.553
where: short stacking energy: -199.553
Base-Backbone interact. energy: -0.456
local terms energy: -231.732603
where:
bonds (distance) C4'-P energy: -50.493
bonds (distance) P-C4' energy: -68.187
flat angles C4'-P-C4' energy: -50.387
flat angles P-C4'-P energy: -26.708
tors. eta vs tors. theta energy: -35.958
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -700.081111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.081111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.044992 (E_RNA)
where:
Base-Base interactions energy: -473.078
where: short stacking energy: -205.342
Base-Backbone interact. energy: -1.831
local terms energy: -226.135564
where:
bonds (distance) C4'-P energy: -42.076
bonds (distance) P-C4' energy: -59.999
flat angles C4'-P-C4' energy: -53.206
flat angles P-C4'-P energy: -33.947
tors. eta vs tors. theta energy: -36.907
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -680.632367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.632367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.447293 (E_RNA)
where:
Base-Base interactions energy: -465.335
where: short stacking energy: -184.220
Base-Backbone interact. energy: -0.371
local terms energy: -215.740484
where:
bonds (distance) C4'-P energy: -38.435
bonds (distance) P-C4' energy: -56.694
flat angles C4'-P-C4' energy: -62.845
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -38.818
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1082.798153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.798153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.535232 (E_RNA)
where:
Base-Base interactions energy: -753.768
where: short stacking energy: -310.837
Base-Backbone interact. energy: -1.210
local terms energy: -330.557477
where:
bonds (distance) C4'-P energy: -60.670
bonds (distance) P-C4' energy: -72.803
flat angles C4'-P-C4' energy: -73.640
flat angles P-C4'-P energy: -43.524
tors. eta vs tors. theta energy: -79.920
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1043.450862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.450862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.814792 (E_RNA)
where:
Base-Base interactions energy: -705.152
where: short stacking energy: -325.602
Base-Backbone interact. energy: -1.465
local terms energy: -337.198126
where:
bonds (distance) C4'-P energy: -69.223
bonds (distance) P-C4' energy: -62.586
flat angles C4'-P-C4' energy: -75.607
flat angles P-C4'-P energy: -41.140
tors. eta vs tors. theta energy: -88.642
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1055.893616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.893616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.787567 (E_RNA)
where:
Base-Base interactions energy: -735.753
where: short stacking energy: -289.075
Base-Backbone interact. energy: -0.747
local terms energy: -320.287129
where:
bonds (distance) C4'-P energy: -63.528
bonds (distance) P-C4' energy: -68.365
flat angles C4'-P-C4' energy: -67.887
flat angles P-C4'-P energy: -45.680
tors. eta vs tors. theta energy: -74.828
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -993.481229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.481229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.970218 (E_RNA)
where:
Base-Base interactions energy: -676.151
where: short stacking energy: -274.118
Base-Backbone interact. energy: -1.464
local terms energy: -316.354391
where:
bonds (distance) C4'-P energy: -63.128
bonds (distance) P-C4' energy: -71.488
flat angles C4'-P-C4' energy: -68.716
flat angles P-C4'-P energy: -41.028
tors. eta vs tors. theta energy: -71.995
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -865.023425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.023425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.912296 (E_RNA)
where:
Base-Base interactions energy: -589.848
where: short stacking energy: -267.741
Base-Backbone interact. energy: -0.630
local terms energy: -275.434783
where:
bonds (distance) C4'-P energy: -53.867
bonds (distance) P-C4' energy: -58.445
flat angles C4'-P-C4' energy: -61.581
flat angles P-C4'-P energy: -39.673
tors. eta vs tors. theta energy: -61.869
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -807.926133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.926133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.092703 (E_RNA)
where:
Base-Base interactions energy: -569.260
where: short stacking energy: -251.318
Base-Backbone interact. energy: -0.642
local terms energy: -238.190515
where:
bonds (distance) C4'-P energy: -46.120
bonds (distance) P-C4' energy: -41.372
flat angles C4'-P-C4' energy: -60.899
flat angles P-C4'-P energy: -29.813
tors. eta vs tors. theta energy: -59.987
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -823.033494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.033494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.353960 (E_RNA)
where:
Base-Base interactions energy: -570.227
where: short stacking energy: -240.471
Base-Backbone interact. energy: 0.473
local terms energy: -255.600347
where:
bonds (distance) C4'-P energy: -42.476
bonds (distance) P-C4' energy: -48.648
flat angles C4'-P-C4' energy: -55.647
flat angles P-C4'-P energy: -45.470
tors. eta vs tors. theta energy: -63.359
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -723.623311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.623311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.366588 (E_RNA)
where:
Base-Base interactions energy: -467.415
where: short stacking energy: -195.994
Base-Backbone interact. energy: -1.476
local terms energy: -255.476347
where:
bonds (distance) C4'-P energy: -60.233
bonds (distance) P-C4' energy: -55.292
flat angles C4'-P-C4' energy: -58.048
flat angles P-C4'-P energy: -35.091
tors. eta vs tors. theta energy: -46.813
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -687.130202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.130202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.365613 (E_RNA)
where:
Base-Base interactions energy: -447.626
where: short stacking energy: -197.863
Base-Backbone interact. energy: -0.416
local terms energy: -240.323568
where:
bonds (distance) C4'-P energy: -50.234
bonds (distance) P-C4' energy: -64.832
flat angles C4'-P-C4' energy: -54.565
flat angles P-C4'-P energy: -25.141
tors. eta vs tors. theta energy: -45.553
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -652.846208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.846208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.428022 (E_RNA)
where:
Base-Base interactions energy: -430.649
where: short stacking energy: -183.211
Base-Backbone interact. energy: 1.008
local terms energy: -224.786993
where:
bonds (distance) C4'-P energy: -42.807
bonds (distance) P-C4' energy: -62.003
flat angles C4'-P-C4' energy: -58.577
flat angles P-C4'-P energy: -33.772
tors. eta vs tors. theta energy: -27.627
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1076.342432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.342432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.257490 (E_RNA)
where:
Base-Base interactions energy: -755.241
where: short stacking energy: -325.098
Base-Backbone interact. energy: 1.705
local terms energy: -325.721958
where:
bonds (distance) C4'-P energy: -64.336
bonds (distance) P-C4' energy: -67.377
flat angles C4'-P-C4' energy: -71.006
flat angles P-C4'-P energy: -49.180
tors. eta vs tors. theta energy: -73.822
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1039.649304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.649304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.684855 (E_RNA)
where:
Base-Base interactions energy: -711.902
where: short stacking energy: -307.913
Base-Backbone interact. energy: -0.467
local terms energy: -327.315513
where:
bonds (distance) C4'-P energy: -59.378
bonds (distance) P-C4' energy: -67.557
flat angles C4'-P-C4' energy: -70.014
flat angles P-C4'-P energy: -51.914
tors. eta vs tors. theta energy: -78.453
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1020.463201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.463201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.506408 (E_RNA)
where:
Base-Base interactions energy: -715.696
where: short stacking energy: -275.426
Base-Backbone interact. energy: -3.423
local terms energy: -302.387422
where:
bonds (distance) C4'-P energy: -54.324
bonds (distance) P-C4' energy: -67.651
flat angles C4'-P-C4' energy: -70.748
flat angles P-C4'-P energy: -42.455
tors. eta vs tors. theta energy: -67.209
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -985.447833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.447833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.931239 (E_RNA)
where:
Base-Base interactions energy: -675.574
where: short stacking energy: -282.317
Base-Backbone interact. energy: 0.762
local terms energy: -311.118874
where:
bonds (distance) C4'-P energy: -62.475
bonds (distance) P-C4' energy: -63.390
flat angles C4'-P-C4' energy: -69.733
flat angles P-C4'-P energy: -41.508
tors. eta vs tors. theta energy: -74.012
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -916.105033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.105033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.517467 (E_RNA)
where:
Base-Base interactions energy: -608.079
where: short stacking energy: -274.719
Base-Backbone interact. energy: -1.670
local terms energy: -306.768318
where:
bonds (distance) C4'-P energy: -63.762
bonds (distance) P-C4' energy: -53.583
flat angles C4'-P-C4' energy: -61.235
flat angles P-C4'-P energy: -53.303
tors. eta vs tors. theta energy: -74.886
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -796.504462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.504462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.519113 (E_RNA)
where:
Base-Base interactions energy: -521.548
where: short stacking energy: -240.501
Base-Backbone interact. energy: -1.769
local terms energy: -274.202025
where:
bonds (distance) C4'-P energy: -60.288
bonds (distance) P-C4' energy: -44.593
flat angles C4'-P-C4' energy: -66.474
flat angles P-C4'-P energy: -40.116
tors. eta vs tors. theta energy: -62.731
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -799.874246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.874246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.420811 (E_RNA)
where:
Base-Base interactions energy: -526.852
where: short stacking energy: -217.299
Base-Backbone interact. energy: 1.789
local terms energy: -275.358733
where:
bonds (distance) C4'-P energy: -60.761
bonds (distance) P-C4' energy: -65.514
flat angles C4'-P-C4' energy: -60.747
flat angles P-C4'-P energy: -41.614
tors. eta vs tors. theta energy: -46.723
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -755.545818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.545818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.347039 (E_RNA)
where:
Base-Base interactions energy: -519.259
where: short stacking energy: -214.031
Base-Backbone interact. energy: -0.733
local terms energy: -236.355335
where:
bonds (distance) C4'-P energy: -42.693
bonds (distance) P-C4' energy: -63.976
flat angles C4'-P-C4' energy: -58.052
flat angles P-C4'-P energy: -26.424
tors. eta vs tors. theta energy: -45.210
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -690.440119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.440119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.835074 (E_RNA)
where:
Base-Base interactions energy: -465.848
where: short stacking energy: -208.143
Base-Backbone interact. energy: -0.526
local terms energy: -224.460539
where:
bonds (distance) C4'-P energy: -46.299
bonds (distance) P-C4' energy: -53.286
flat angles C4'-P-C4' energy: -60.447
flat angles P-C4'-P energy: -27.166
tors. eta vs tors. theta energy: -37.263
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -652.491993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.491993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.356528 (E_RNA)
where:
Base-Base interactions energy: -446.376
where: short stacking energy: -168.626
Base-Backbone interact. energy: -1.453
local terms energy: -205.527882
where:
bonds (distance) C4'-P energy: -49.907
bonds (distance) P-C4' energy: -53.592
flat angles C4'-P-C4' energy: -44.858
flat angles P-C4'-P energy: -31.686
tors. eta vs tors. theta energy: -25.484
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1072.432153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.432153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.079336 (E_RNA)
where:
Base-Base interactions energy: -758.980
where: short stacking energy: -316.592
Base-Backbone interact. energy: 0.119
local terms energy: -316.218682
where:
bonds (distance) C4'-P energy: -63.482
bonds (distance) P-C4' energy: -61.333
flat angles C4'-P-C4' energy: -74.612
flat angles P-C4'-P energy: -41.655
tors. eta vs tors. theta energy: -75.136
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1032.442755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.442755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.686317 (E_RNA)
where:
Base-Base interactions energy: -713.022
where: short stacking energy: -300.626
Base-Backbone interact. energy: -4.047
local terms energy: -315.617811
where:
bonds (distance) C4'-P energy: -60.296
bonds (distance) P-C4' energy: -66.270
flat angles C4'-P-C4' energy: -61.541
flat angles P-C4'-P energy: -44.199
tors. eta vs tors. theta energy: -83.311
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1003.383097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.383097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.820140 (E_RNA)
where:
Base-Base interactions energy: -719.115
where: short stacking energy: -289.376
Base-Backbone interact. energy: 1.573
local terms energy: -286.277519
where:
bonds (distance) C4'-P energy: -53.950
bonds (distance) P-C4' energy: -55.944
flat angles C4'-P-C4' energy: -70.919
flat angles P-C4'-P energy: -41.469
tors. eta vs tors. theta energy: -63.996
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -966.834771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.834771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.649027 (E_RNA)
where:
Base-Base interactions energy: -677.562
where: short stacking energy: -290.135
Base-Backbone interact. energy: 2.997
local terms energy: -293.084907
where:
bonds (distance) C4'-P energy: -58.719
bonds (distance) P-C4' energy: -48.112
flat angles C4'-P-C4' energy: -65.793
flat angles P-C4'-P energy: -45.915
tors. eta vs tors. theta energy: -74.546
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -872.071703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.071703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.303383 (E_RNA)
where:
Base-Base interactions energy: -591.859
where: short stacking energy: -254.835
Base-Backbone interact. energy: -1.246
local terms energy: -279.199071
where:
bonds (distance) C4'-P energy: -55.034
bonds (distance) P-C4' energy: -60.610
flat angles C4'-P-C4' energy: -65.160
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -58.669
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -825.568587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.568587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.339478 (E_RNA)
where:
Base-Base interactions energy: -545.053
where: short stacking energy: -244.621
Base-Backbone interact. energy: -0.809
local terms energy: -280.476839
where:
bonds (distance) C4'-P energy: -55.975
bonds (distance) P-C4' energy: -58.405
flat angles C4'-P-C4' energy: -70.103
flat angles P-C4'-P energy: -35.080
tors. eta vs tors. theta energy: -60.914
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -793.333189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.333189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.299225 (E_RNA)
where:
Base-Base interactions energy: -547.990
where: short stacking energy: -237.533
Base-Backbone interact. energy: -0.052
local terms energy: -246.257355
where:
bonds (distance) C4'-P energy: -48.981
bonds (distance) P-C4' energy: -60.501
flat angles C4'-P-C4' energy: -60.726
flat angles P-C4'-P energy: -26.333
tors. eta vs tors. theta energy: -49.717
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -790.076617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.076617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.490456 (E_RNA)
where:
Base-Base interactions energy: -544.360
where: short stacking energy: -227.976
Base-Backbone interact. energy: 1.928
local terms energy: -248.057954
where:
bonds (distance) C4'-P energy: -54.772
bonds (distance) P-C4' energy: -61.059
flat angles C4'-P-C4' energy: -50.789
flat angles P-C4'-P energy: -27.994
tors. eta vs tors. theta energy: -53.445
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -667.103826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.103826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.230655 (E_RNA)
where:
Base-Base interactions energy: -437.301
where: short stacking energy: -188.696
Base-Backbone interact. energy: 0.772
local terms energy: -231.702556
where:
bonds (distance) C4'-P energy: -48.921
bonds (distance) P-C4' energy: -60.597
flat angles C4'-P-C4' energy: -60.321
flat angles P-C4'-P energy: -28.695
tors. eta vs tors. theta energy: -33.167
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -646.928563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.928563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.242956 (E_RNA)
where:
Base-Base interactions energy: -428.107
where: short stacking energy: -167.520
Base-Backbone interact. energy: -1.047
local terms energy: -221.088806
where:
bonds (distance) C4'-P energy: -47.642
bonds (distance) P-C4' energy: -60.184
flat angles C4'-P-C4' energy: -47.890
flat angles P-C4'-P energy: -36.441
tors. eta vs tors. theta energy: -28.931
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1067.099984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.099984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.227269 (E_RNA)
where:
Base-Base interactions energy: -730.218
where: short stacking energy: -299.356
Base-Backbone interact. energy: -1.308
local terms energy: -335.701441
where:
bonds (distance) C4'-P energy: -65.942
bonds (distance) P-C4' energy: -65.417
flat angles C4'-P-C4' energy: -72.395
flat angles P-C4'-P energy: -52.853
tors. eta vs tors. theta energy: -79.095
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1027.018937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.018937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.212823 (E_RNA)
where:
Base-Base interactions energy: -707.117
where: short stacking energy: -305.093
Base-Backbone interact. energy: -2.131
local terms energy: -317.965353
where:
bonds (distance) C4'-P energy: -52.507
bonds (distance) P-C4' energy: -74.598
flat angles C4'-P-C4' energy: -74.153
flat angles P-C4'-P energy: -43.864
tors. eta vs tors. theta energy: -72.844
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1004.548607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.548607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.307185 (E_RNA)
where:
Base-Base interactions energy: -717.550
where: short stacking energy: -274.838
Base-Backbone interact. energy: -2.558
local terms energy: -286.199017
where:
bonds (distance) C4'-P energy: -59.129
bonds (distance) P-C4' energy: -67.386
flat angles C4'-P-C4' energy: -53.900
flat angles P-C4'-P energy: -47.219
tors. eta vs tors. theta energy: -58.564
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -977.537094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.537094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.168806 (E_RNA)
where:
Base-Base interactions energy: -690.780
where: short stacking energy: -301.094
Base-Backbone interact. energy: 1.839
local terms energy: -289.228393
where:
bonds (distance) C4'-P energy: -65.249
bonds (distance) P-C4' energy: -62.050
flat angles C4'-P-C4' energy: -66.066
flat angles P-C4'-P energy: -30.264
tors. eta vs tors. theta energy: -65.599
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -894.262389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.262389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.647775 (E_RNA)
where:
Base-Base interactions energy: -595.713
where: short stacking energy: -261.603
Base-Backbone interact. energy: 2.224
local terms energy: -302.158592
where:
bonds (distance) C4'-P energy: -57.253
bonds (distance) P-C4' energy: -64.852
flat angles C4'-P-C4' energy: -70.644
flat angles P-C4'-P energy: -47.275
tors. eta vs tors. theta energy: -62.134
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -823.092250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.092250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.154507 (E_RNA)
where:
Base-Base interactions energy: -556.776
where: short stacking energy: -246.487
Base-Backbone interact. energy: 5.279
local terms energy: -271.657593
where:
bonds (distance) C4'-P energy: -58.245
bonds (distance) P-C4' energy: -55.852
flat angles C4'-P-C4' energy: -66.766
flat angles P-C4'-P energy: -32.583
tors. eta vs tors. theta energy: -58.212
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -781.339553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.339553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.910676 (E_RNA)
where:
Base-Base interactions energy: -538.292
where: short stacking energy: -242.282
Base-Backbone interact. energy: -0.135
local terms energy: -243.484275
where:
bonds (distance) C4'-P energy: -47.096
bonds (distance) P-C4' energy: -58.225
flat angles C4'-P-C4' energy: -56.259
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -56.105
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -760.269583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.269583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.615412 (E_RNA)
where:
Base-Base interactions energy: -512.206
where: short stacking energy: -220.831
Base-Backbone interact. energy: -1.998
local terms energy: -247.411319
where:
bonds (distance) C4'-P energy: -55.160
bonds (distance) P-C4' energy: -48.402
flat angles C4'-P-C4' energy: -65.643
flat angles P-C4'-P energy: -28.729
tors. eta vs tors. theta energy: -49.476
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -684.350919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.350919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.174378 (E_RNA)
where:
Base-Base interactions energy: -458.958
where: short stacking energy: -187.939
Base-Backbone interact. energy: 1.818
local terms energy: -228.033974
where:
bonds (distance) C4'-P energy: -50.867
bonds (distance) P-C4' energy: -55.737
flat angles C4'-P-C4' energy: -47.027
flat angles P-C4'-P energy: -33.275
tors. eta vs tors. theta energy: -41.129
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -658.750410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.750410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.518682 (E_RNA)
where:
Base-Base interactions energy: -432.538
where: short stacking energy: -183.053
Base-Backbone interact. energy: 1.002
local terms energy: -227.982109
where:
bonds (distance) C4'-P energy: -49.711
bonds (distance) P-C4' energy: -60.982
flat angles C4'-P-C4' energy: -57.780
flat angles P-C4'-P energy: -35.444
tors. eta vs tors. theta energy: -24.065
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1059.591428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.591428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.700065 (E_RNA)
where:
Base-Base interactions energy: -730.444
where: short stacking energy: -307.733
Base-Backbone interact. energy: -2.324
local terms energy: -326.931334
where:
bonds (distance) C4'-P energy: -68.614
bonds (distance) P-C4' energy: -63.308
flat angles C4'-P-C4' energy: -68.759
flat angles P-C4'-P energy: -41.480
tors. eta vs tors. theta energy: -84.770
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1031.551609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.551609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.747557 (E_RNA)
where:
Base-Base interactions energy: -715.415
where: short stacking energy: -318.071
Base-Backbone interact. energy: 2.340
local terms energy: -318.672643
where:
bonds (distance) C4'-P energy: -49.196
bonds (distance) P-C4' energy: -63.182
flat angles C4'-P-C4' energy: -67.393
flat angles P-C4'-P energy: -49.698
tors. eta vs tors. theta energy: -89.203
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1006.086236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.086236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.524872 (E_RNA)
where:
Base-Base interactions energy: -727.100
where: short stacking energy: -301.284
Base-Backbone interact. energy: 0.394
local terms energy: -280.818669
where:
bonds (distance) C4'-P energy: -52.743
bonds (distance) P-C4' energy: -51.601
flat angles C4'-P-C4' energy: -67.132
flat angles P-C4'-P energy: -41.676
tors. eta vs tors. theta energy: -67.667
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -986.475217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.475217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.260965 (E_RNA)
where:
Base-Base interactions energy: -697.728
where: short stacking energy: -272.399
Base-Backbone interact. energy: -1.288
local terms energy: -290.245234
where:
bonds (distance) C4'-P energy: -54.451
bonds (distance) P-C4' energy: -61.707
flat angles C4'-P-C4' energy: -58.931
flat angles P-C4'-P energy: -41.065
tors. eta vs tors. theta energy: -74.092
Dist. restrs. and SS energy: 2.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -892.639432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.639432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.205034 (E_RNA)
where:
Base-Base interactions energy: -615.376
where: short stacking energy: -273.965
Base-Backbone interact. energy: -2.840
local terms energy: -274.988572
where:
bonds (distance) C4'-P energy: -53.280
bonds (distance) P-C4' energy: -57.742
flat angles C4'-P-C4' energy: -67.127
flat angles P-C4'-P energy: -38.885
tors. eta vs tors. theta energy: -57.955
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -834.970464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.970464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.533360 (E_RNA)
where:
Base-Base interactions energy: -567.731
where: short stacking energy: -240.902
Base-Backbone interact. energy: 0.157
local terms energy: -267.958775
where:
bonds (distance) C4'-P energy: -56.713
bonds (distance) P-C4' energy: -49.486
flat angles C4'-P-C4' energy: -61.770
flat angles P-C4'-P energy: -41.454
tors. eta vs tors. theta energy: -58.536
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -805.103829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.103829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.503448 (E_RNA)
where:
Base-Base interactions energy: -546.049
where: short stacking energy: -226.238
Base-Backbone interact. energy: -0.714
local terms energy: -261.740804
where:
bonds (distance) C4'-P energy: -47.485
bonds (distance) P-C4' energy: -52.496
flat angles C4'-P-C4' energy: -58.017
flat angles P-C4'-P energy: -46.169
tors. eta vs tors. theta energy: -57.574
Dist. restrs. and SS energy: 3.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -748.478812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.478812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.130387 (E_RNA)
where:
Base-Base interactions energy: -489.631
where: short stacking energy: -202.261
Base-Backbone interact. energy: 2.654
local terms energy: -262.154345
where:
bonds (distance) C4'-P energy: -59.424
bonds (distance) P-C4' energy: -60.386
flat angles C4'-P-C4' energy: -58.650
flat angles P-C4'-P energy: -41.913
tors. eta vs tors. theta energy: -41.781
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -667.445373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.445373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.896443 (E_RNA)
where:
Base-Base interactions energy: -447.523
where: short stacking energy: -177.694
Base-Backbone interact. energy: 0.770
local terms energy: -221.142525
where:
bonds (distance) C4'-P energy: -52.349
bonds (distance) P-C4' energy: -54.114
flat angles C4'-P-C4' energy: -53.511
flat angles P-C4'-P energy: -37.779
tors. eta vs tors. theta energy: -23.389
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -645.919122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.919122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.289982 (E_RNA)
where:
Base-Base interactions energy: -424.747
where: short stacking energy: -184.675
Base-Backbone interact. energy: -1.562
local terms energy: -219.981069
where:
bonds (distance) C4'-P energy: -55.915
bonds (distance) P-C4' energy: -50.613
flat angles C4'-P-C4' energy: -44.678
flat angles P-C4'-P energy: -34.328
tors. eta vs tors. theta energy: -34.447
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1061.764156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.764156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.176452 (E_RNA)
where:
Base-Base interactions energy: -738.335
where: short stacking energy: -329.068
Base-Backbone interact. energy: -3.002
local terms energy: -320.839144
where:
bonds (distance) C4'-P energy: -53.394
bonds (distance) P-C4' energy: -74.532
flat angles C4'-P-C4' energy: -67.702
flat angles P-C4'-P energy: -39.250
tors. eta vs tors. theta energy: -85.961
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1037.401302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.401302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.566882 (E_RNA)
where:
Base-Base interactions energy: -717.070
where: short stacking energy: -292.530
Base-Backbone interact. energy: -0.485
local terms energy: -320.010976
where:
bonds (distance) C4'-P energy: -56.094
bonds (distance) P-C4' energy: -72.877
flat angles C4'-P-C4' energy: -71.009
flat angles P-C4'-P energy: -45.476
tors. eta vs tors. theta energy: -74.556
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1015.090519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.090519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.312750 (E_RNA)
where:
Base-Base interactions energy: -722.019
where: short stacking energy: -286.679
Base-Backbone interact. energy: -1.742
local terms energy: -291.551930
where:
bonds (distance) C4'-P energy: -56.810
bonds (distance) P-C4' energy: -59.150
flat angles C4'-P-C4' energy: -62.547
flat angles P-C4'-P energy: -39.967
tors. eta vs tors. theta energy: -73.079
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -988.137713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.137713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.235500 (E_RNA)
where:
Base-Base interactions energy: -689.952
where: short stacking energy: -291.984
Base-Backbone interact. energy: -0.981
local terms energy: -298.302457
where:
bonds (distance) C4'-P energy: -59.398
bonds (distance) P-C4' energy: -59.481
flat angles C4'-P-C4' energy: -63.894
flat angles P-C4'-P energy: -42.381
tors. eta vs tors. theta energy: -73.150
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -908.797944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.797944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.779427 (E_RNA)
where:
Base-Base interactions energy: -625.634
where: short stacking energy: -284.103
Base-Backbone interact. energy: -1.134
local terms energy: -284.012069
where:
bonds (distance) C4'-P energy: -48.388
bonds (distance) P-C4' energy: -65.886
flat angles C4'-P-C4' energy: -68.887
flat angles P-C4'-P energy: -33.978
tors. eta vs tors. theta energy: -66.873
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: 6, replica: 2
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -784.398489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.398489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.068111 (E_RNA)
where:
Base-Base interactions energy: -517.211
where: short stacking energy: -224.178
Base-Backbone interact. energy: 2.297
local terms energy: -270.153333
where:
bonds (distance) C4'-P energy: -58.813
bonds (distance) P-C4' energy: -64.177
flat angles C4'-P-C4' energy: -62.317
flat angles P-C4'-P energy: -41.048
tors. eta vs tors. theta energy: -43.798
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -806.066457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.066457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.999237 (E_RNA)
where:
Base-Base interactions energy: -541.888
where: short stacking energy: -225.117
Base-Backbone interact. energy: 1.385
local terms energy: -266.495632
where:
bonds (distance) C4'-P energy: -57.238
bonds (distance) P-C4' energy: -59.810
flat angles C4'-P-C4' energy: -60.416
flat angles P-C4'-P energy: -32.261
tors. eta vs tors. theta energy: -56.770
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -755.908079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.908079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.126054 (E_RNA)
where:
Base-Base interactions energy: -484.984
where: short stacking energy: -203.325
Base-Backbone interact. energy: 1.058
local terms energy: -272.199126
where:
bonds (distance) C4'-P energy: -59.149
bonds (distance) P-C4' energy: -64.361
flat angles C4'-P-C4' energy: -66.506
flat angles P-C4'-P energy: -36.067
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -646.330491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.330491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.481081 (E_RNA)
where:
Base-Base interactions energy: -432.790
where: short stacking energy: -177.713
Base-Backbone interact. energy: 1.270
local terms energy: -215.960935
where:
bonds (distance) C4'-P energy: -52.734
bonds (distance) P-C4' energy: -55.773
flat angles C4'-P-C4' energy: -51.241
flat angles P-C4'-P energy: -27.401
tors. eta vs tors. theta energy: -28.811
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -614.542154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.542154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.660928 (E_RNA)
where:
Base-Base interactions energy: -402.997
where: short stacking energy: -172.706
Base-Backbone interact. energy: -1.062
local terms energy: -214.601585
where:
bonds (distance) C4'-P energy: -56.780
bonds (distance) P-C4' energy: -53.395
flat angles C4'-P-C4' energy: -44.076
flat angles P-C4'-P energy: -31.745
tors. eta vs tors. theta energy: -28.605
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: 1, replica: 5
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1067.475073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.475073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.049990 (E_RNA)
where:
Base-Base interactions energy: -733.456
where: short stacking energy: -328.339
Base-Backbone interact. energy: -0.800
local terms energy: -333.793998
where:
bonds (distance) C4'-P energy: -67.971
bonds (distance) P-C4' energy: -66.132
flat angles C4'-P-C4' energy: -59.638
flat angles P-C4'-P energy: -47.393
tors. eta vs tors. theta energy: -92.660
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1037.888419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.888419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.457266 (E_RNA)
where:
Base-Base interactions energy: -718.640
where: short stacking energy: -289.155
Base-Backbone interact. energy: -0.237
local terms energy: -319.580275
where:
bonds (distance) C4'-P energy: -62.076
bonds (distance) P-C4' energy: -60.140
flat angles C4'-P-C4' energy: -76.551
flat angles P-C4'-P energy: -45.130
tors. eta vs tors. theta energy: -75.682
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -998.886215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.886215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.410852 (E_RNA)
where:
Base-Base interactions energy: -705.657
where: short stacking energy: -280.000
Base-Backbone interact. energy: 0.510
local terms energy: -294.264449
where:
bonds (distance) C4'-P energy: -54.548
bonds (distance) P-C4' energy: -64.039
flat angles C4'-P-C4' energy: -64.184
flat angles P-C4'-P energy: -42.814
tors. eta vs tors. theta energy: -68.680
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1033.314548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.314548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.575158 (E_RNA)
where:
Base-Base interactions energy: -725.129
where: short stacking energy: -293.619
Base-Backbone interact. energy: 1.388
local terms energy: -310.833379
where:
bonds (distance) C4'-P energy: -48.699
bonds (distance) P-C4' energy: -64.319
flat angles C4'-P-C4' energy: -77.818
flat angles P-C4'-P energy: -40.556
tors. eta vs tors. theta energy: -79.442
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -877.878859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.878859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.985427 (E_RNA)
where:
Base-Base interactions energy: -604.604
where: short stacking energy: -262.994
Base-Backbone interact. energy: -1.170
local terms energy: -275.211381
where:
bonds (distance) C4'-P energy: -46.707
bonds (distance) P-C4' energy: -59.505
flat angles C4'-P-C4' energy: -64.185
flat angles P-C4'-P energy: -40.969
tors. eta vs tors. theta energy: -63.846
Dist. restrs. and SS energy: 3.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -833.679548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.679548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.267364 (E_RNA)
where:
Base-Base interactions energy: -561.754
where: short stacking energy: -230.478
Base-Backbone interact. energy: -0.283
local terms energy: -272.230487
where:
bonds (distance) C4'-P energy: -54.413
bonds (distance) P-C4' energy: -59.498
flat angles C4'-P-C4' energy: -70.432
flat angles P-C4'-P energy: -38.147
tors. eta vs tors. theta energy: -49.741
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -783.676612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.676612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.911390 (E_RNA)
where:
Base-Base interactions energy: -526.516
where: short stacking energy: -223.119
Base-Backbone interact. energy: -3.841
local terms energy: -253.553995
where:
bonds (distance) C4'-P energy: -52.308
bonds (distance) P-C4' energy: -53.302
flat angles C4'-P-C4' energy: -54.133
flat angles P-C4'-P energy: -40.954
tors. eta vs tors. theta energy: -52.857
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -744.140635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.140635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.861627 (E_RNA)
where:
Base-Base interactions energy: -497.650
where: short stacking energy: -221.442
Base-Backbone interact. energy: -2.112
local terms energy: -252.099324
where:
bonds (distance) C4'-P energy: -49.699
bonds (distance) P-C4' energy: -53.601
flat angles C4'-P-C4' energy: -57.830
flat angles P-C4'-P energy: -39.468
tors. eta vs tors. theta energy: -51.501
Dist. restrs. and SS energy: 7.721 (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: 4
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -683.417180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.417180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.406875 (E_RNA)
where:
Base-Base interactions energy: -460.190
where: short stacking energy: -206.977
Base-Backbone interact. energy: -0.433
local terms energy: -223.783758
where:
bonds (distance) C4'-P energy: -52.841
bonds (distance) P-C4' energy: -48.840
flat angles C4'-P-C4' energy: -59.296
flat angles P-C4'-P energy: -27.091
tors. eta vs tors. theta energy: -35.715
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -642.806953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.806953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.745461 (E_RNA)
where:
Base-Base interactions energy: -431.008
where: short stacking energy: -193.509
Base-Backbone interact. energy: -1.740
local terms energy: -210.998130
where:
bonds (distance) C4'-P energy: -39.167
bonds (distance) P-C4' energy: -61.211
flat angles C4'-P-C4' energy: -42.715
flat angles P-C4'-P energy: -32.985
tors. eta vs tors. theta energy: -34.921
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1080.843026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.843026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.123243 (E_RNA)
where:
Base-Base interactions energy: -749.900
where: short stacking energy: -324.296
Base-Backbone interact. energy: 0.299
local terms energy: -331.522365
where:
bonds (distance) C4'-P energy: -56.606
bonds (distance) P-C4' energy: -60.920
flat angles C4'-P-C4' energy: -71.952
flat angles P-C4'-P energy: -51.043
tors. eta vs tors. theta energy: -91.002
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1047.990261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.990261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.379171 (E_RNA)
where:
Base-Base interactions energy: -711.003
where: short stacking energy: -297.280
Base-Backbone interact. energy: -0.917
local terms energy: -336.459106
where:
bonds (distance) C4'-P energy: -64.959
bonds (distance) P-C4' energy: -62.885
flat angles C4'-P-C4' energy: -73.931
flat angles P-C4'-P energy: -51.496
tors. eta vs tors. theta energy: -83.189
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -993.337531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.337531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.640746 (E_RNA)
where:
Base-Base interactions energy: -681.187
where: short stacking energy: -314.664
Base-Backbone interact. energy: 0.720
local terms energy: -313.174322
where:
bonds (distance) C4'-P energy: -61.124
bonds (distance) P-C4' energy: -59.936
flat angles C4'-P-C4' energy: -63.039
flat angles P-C4'-P energy: -50.354
tors. eta vs tors. theta energy: -78.721
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -971.773832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.773832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.128029 (E_RNA)
where:
Base-Base interactions energy: -673.390
where: short stacking energy: -277.983
Base-Backbone interact. energy: -1.590
local terms energy: -298.148299
where:
bonds (distance) C4'-P energy: -61.554
bonds (distance) P-C4' energy: -61.619
flat angles C4'-P-C4' energy: -67.647
flat angles P-C4'-P energy: -34.454
tors. eta vs tors. theta energy: -72.874
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -872.553078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.553078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.844859 (E_RNA)
where:
Base-Base interactions energy: -591.298
where: short stacking energy: -262.056
Base-Backbone interact. energy: -2.461
local terms energy: -279.085910
where:
bonds (distance) C4'-P energy: -61.366
bonds (distance) P-C4' energy: -47.342
flat angles C4'-P-C4' energy: -64.205
flat angles P-C4'-P energy: -47.201
tors. eta vs tors. theta energy: -58.972
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -809.406872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.406872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.993639 (E_RNA)
where:
Base-Base interactions energy: -531.524
where: short stacking energy: -230.752
Base-Backbone interact. energy: 1.002
local terms energy: -279.472007
where:
bonds (distance) C4'-P energy: -60.554
bonds (distance) P-C4' energy: -64.221
flat angles C4'-P-C4' energy: -69.931
flat angles P-C4'-P energy: -37.586
tors. eta vs tors. theta energy: -47.180
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -785.460267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.460267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.675526 (E_RNA)
where:
Base-Base interactions energy: -523.557
where: short stacking energy: -231.877
Base-Backbone interact. energy: -1.251
local terms energy: -260.868063
where:
bonds (distance) C4'-P energy: -53.561
bonds (distance) P-C4' energy: -45.020
flat angles C4'-P-C4' energy: -66.306
flat angles P-C4'-P energy: -34.406
tors. eta vs tors. theta energy: -61.575
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -751.401978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.401978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.115445 (E_RNA)
where:
Base-Base interactions energy: -504.095
where: short stacking energy: -212.289
Base-Backbone interact. energy: -0.987
local terms energy: -247.033396
where:
bonds (distance) C4'-P energy: -61.129
bonds (distance) P-C4' energy: -55.214
flat angles C4'-P-C4' energy: -61.427
flat angles P-C4'-P energy: -26.562
tors. eta vs tors. theta energy: -42.702
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -674.799524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.799524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.798679 (E_RNA)
where:
Base-Base interactions energy: -477.188
where: short stacking energy: -209.794
Base-Backbone interact. energy: -0.129
local terms energy: -199.481306
where:
bonds (distance) C4'-P energy: -49.556
bonds (distance) P-C4' energy: -47.649
flat angles C4'-P-C4' energy: -50.330
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -38.236
Dist. restrs. and SS energy: 1.999 (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: 136
Temperature: 1.350000
Total energy: -672.456704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.456704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.920917 (E_RNA)
where:
Base-Base interactions energy: -457.971
where: short stacking energy: -201.170
Base-Backbone interact. energy: 0.211
local terms energy: -215.161330
where:
bonds (distance) C4'-P energy: -64.586
bonds (distance) P-C4' energy: -41.286
flat angles C4'-P-C4' energy: -56.375
flat angles P-C4'-P energy: -24.238
tors. eta vs tors. theta energy: -28.676
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1090.993248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.993248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.325872 (E_RNA)
where:
Base-Base interactions energy: -745.050
where: short stacking energy: -317.065
Base-Backbone interact. energy: 0.340
local terms energy: -346.616736
where:
bonds (distance) C4'-P energy: -66.817
bonds (distance) P-C4' energy: -67.179
flat angles C4'-P-C4' energy: -71.366
flat angles P-C4'-P energy: -50.671
tors. eta vs tors. theta energy: -90.585
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1022.500454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.500454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.919240 (E_RNA)
where:
Base-Base interactions energy: -695.670
where: short stacking energy: -292.411
Base-Backbone interact. energy: -1.110
local terms energy: -326.138763
where:
bonds (distance) C4'-P energy: -67.874
bonds (distance) P-C4' energy: -64.824
flat angles C4'-P-C4' energy: -70.794
flat angles P-C4'-P energy: -44.684
tors. eta vs tors. theta energy: -77.963
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1003.268499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.268499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.398328 (E_RNA)
where:
Base-Base interactions energy: -697.279
where: short stacking energy: -302.920
Base-Backbone interact. energy: -2.008
local terms energy: -304.111938
where:
bonds (distance) C4'-P energy: -63.363
bonds (distance) P-C4' energy: -54.159
flat angles C4'-P-C4' energy: -64.465
flat angles P-C4'-P energy: -45.344
tors. eta vs tors. theta energy: -76.781
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1002.383624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.383624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.952214 (E_RNA)
where:
Base-Base interactions energy: -690.754
where: short stacking energy: -279.869
Base-Backbone interact. energy: -0.185
local terms energy: -312.014038
where:
bonds (distance) C4'-P energy: -57.357
bonds (distance) P-C4' energy: -69.848
flat angles C4'-P-C4' energy: -64.796
flat angles P-C4'-P energy: -43.693
tors. eta vs tors. theta energy: -76.321
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -861.522481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.522481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.869703 (E_RNA)
where:
Base-Base interactions energy: -598.105
where: short stacking energy: -250.872
Base-Backbone interact. energy: 1.985
local terms energy: -269.749797
where:
bonds (distance) C4'-P energy: -41.848
bonds (distance) P-C4' energy: -67.956
flat angles C4'-P-C4' energy: -57.439
flat angles P-C4'-P energy: -41.099
tors. eta vs tors. theta energy: -61.408
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: 6, replica: 8
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -775.741193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.741193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.395147 (E_RNA)
where:
Base-Base interactions energy: -519.713
where: short stacking energy: -239.681
Base-Backbone interact. energy: -1.969
local terms energy: -254.713286
where:
bonds (distance) C4'-P energy: -51.547
bonds (distance) P-C4' energy: -63.943
flat angles C4'-P-C4' energy: -62.448
flat angles P-C4'-P energy: -34.560
tors. eta vs tors. theta energy: -42.215
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -766.345239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.345239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.195756 (E_RNA)
where:
Base-Base interactions energy: -510.342
where: short stacking energy: -226.750
Base-Backbone interact. energy: -1.535
local terms energy: -255.317937
where:
bonds (distance) C4'-P energy: -55.520
bonds (distance) P-C4' energy: -57.093
flat angles C4'-P-C4' energy: -56.001
flat angles P-C4'-P energy: -35.578
tors. eta vs tors. theta energy: -51.125
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -761.784209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.784209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.345869 (E_RNA)
where:
Base-Base interactions energy: -517.258
where: short stacking energy: -212.683
Base-Backbone interact. energy: -0.878
local terms energy: -244.209681
where:
bonds (distance) C4'-P energy: -53.377
bonds (distance) P-C4' energy: -48.387
flat angles C4'-P-C4' energy: -56.259
flat angles P-C4'-P energy: -40.131
tors. eta vs tors. theta energy: -46.056
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -685.055971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.055971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.470505 (E_RNA)
where:
Base-Base interactions energy: -442.988
where: short stacking energy: -192.297
Base-Backbone interact. energy: -0.079
local terms energy: -242.403186
where:
bonds (distance) C4'-P energy: -49.365
bonds (distance) P-C4' energy: -58.675
flat angles C4'-P-C4' energy: -48.453
flat angles P-C4'-P energy: -40.686
tors. eta vs tors. theta energy: -45.224
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -656.859317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.859317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.237140 (E_RNA)
where:
Base-Base interactions energy: -442.766
where: short stacking energy: -187.206
Base-Backbone interact. energy: -2.280
local terms energy: -212.191570
where:
bonds (distance) C4'-P energy: -53.845
bonds (distance) P-C4' energy: -51.002
flat angles C4'-P-C4' energy: -51.889
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -31.005
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1057.111547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.111547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.328861 (E_RNA)
where:
Base-Base interactions energy: -734.521
where: short stacking energy: -309.647
Base-Backbone interact. energy: -1.376
local terms energy: -321.431328
where:
bonds (distance) C4'-P energy: -68.034
bonds (distance) P-C4' energy: -67.770
flat angles C4'-P-C4' energy: -73.334
flat angles P-C4'-P energy: -37.151
tors. eta vs tors. theta energy: -75.142
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1022.982470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.982470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.093928 (E_RNA)
where:
Base-Base interactions energy: -711.297
where: short stacking energy: -286.075
Base-Backbone interact. energy: -0.486
local terms energy: -311.310271
where:
bonds (distance) C4'-P energy: -64.788
bonds (distance) P-C4' energy: -68.124
flat angles C4'-P-C4' energy: -62.385
flat angles P-C4'-P energy: -50.016
tors. eta vs tors. theta energy: -65.997
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1036.960037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.960037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.055907 (E_RNA)
where:
Base-Base interactions energy: -732.739
where: short stacking energy: -291.305
Base-Backbone interact. energy: -1.389
local terms energy: -304.928711
where:
bonds (distance) C4'-P energy: -48.555
bonds (distance) P-C4' energy: -64.983
flat angles C4'-P-C4' energy: -67.429
flat angles P-C4'-P energy: -47.686
tors. eta vs tors. theta energy: -76.275
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -966.133956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.133956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.415821 (E_RNA)
where:
Base-Base interactions energy: -654.052
where: short stacking energy: -290.371
Base-Backbone interact. energy: -1.834
local terms energy: -310.530410
where:
bonds (distance) C4'-P energy: -62.667
bonds (distance) P-C4' energy: -65.052
flat angles C4'-P-C4' energy: -62.160
flat angles P-C4'-P energy: -38.886
tors. eta vs tors. theta energy: -81.765
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -891.417841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.417841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.807468 (E_RNA)
where:
Base-Base interactions energy: -609.491
where: short stacking energy: -255.133
Base-Backbone interact. energy: 0.792
local terms energy: -283.108727
where:
bonds (distance) C4'-P energy: -55.749
bonds (distance) P-C4' energy: -54.523
flat angles C4'-P-C4' energy: -63.028
flat angles P-C4'-P energy: -51.214
tors. eta vs tors. theta energy: -58.594
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -789.696493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.696493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.045681 (E_RNA)
where:
Base-Base interactions energy: -534.646
where: short stacking energy: -235.566
Base-Backbone interact. energy: -0.330
local terms energy: -255.069619
where:
bonds (distance) C4'-P energy: -58.682
bonds (distance) P-C4' energy: -59.816
flat angles C4'-P-C4' energy: -60.267
flat angles P-C4'-P energy: -31.216
tors. eta vs tors. theta energy: -45.089
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -809.436890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.436890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.838009 (E_RNA)
where:
Base-Base interactions energy: -549.247
where: short stacking energy: -224.375
Base-Backbone interact. energy: -0.118
local terms energy: -260.472607
where:
bonds (distance) C4'-P energy: -47.241
bonds (distance) P-C4' energy: -58.175
flat angles C4'-P-C4' energy: -70.022
flat angles P-C4'-P energy: -38.470
tors. eta vs tors. theta energy: -46.564
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -731.984065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.984065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.673218 (E_RNA)
where:
Base-Base interactions energy: -477.182
where: short stacking energy: -206.486
Base-Backbone interact. energy: -0.851
local terms energy: -254.640575
where:
bonds (distance) C4'-P energy: -51.455
bonds (distance) P-C4' energy: -53.265
flat angles C4'-P-C4' energy: -66.057
flat angles P-C4'-P energy: -42.917
tors. eta vs tors. theta energy: -40.947
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -685.793597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.793597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.644349 (E_RNA)
where:
Base-Base interactions energy: -453.592
where: short stacking energy: -185.741
Base-Backbone interact. energy: 2.173
local terms energy: -235.226113
where:
bonds (distance) C4'-P energy: -50.495
bonds (distance) P-C4' energy: -50.578
flat angles C4'-P-C4' energy: -59.319
flat angles P-C4'-P energy: -41.143
tors. eta vs tors. theta energy: -33.691
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -703.208532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.208532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.371078 (E_RNA)
where:
Base-Base interactions energy: -495.074
where: short stacking energy: -216.854
Base-Backbone interact. energy: 1.019
local terms energy: -210.315703
where:
bonds (distance) C4'-P energy: -49.359
bonds (distance) P-C4' energy: -53.254
flat angles C4'-P-C4' energy: -51.947
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -34.846
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1063.276389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.276389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.034712 (E_RNA)
where:
Base-Base interactions energy: -734.519
where: short stacking energy: -336.251
Base-Backbone interact. energy: -1.391
local terms energy: -328.125235
where:
bonds (distance) C4'-P energy: -57.700
bonds (distance) P-C4' energy: -59.500
flat angles C4'-P-C4' energy: -75.239
flat angles P-C4'-P energy: -49.377
tors. eta vs tors. theta energy: -86.309
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1017.811081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.811081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.902995 (E_RNA)
where:
Base-Base interactions energy: -712.958
where: short stacking energy: -298.875
Base-Backbone interact. energy: -1.691
local terms energy: -306.254398
where:
bonds (distance) C4'-P energy: -53.939
bonds (distance) P-C4' energy: -58.078
flat angles C4'-P-C4' energy: -69.331
flat angles P-C4'-P energy: -46.122
tors. eta vs tors. theta energy: -78.784
Dist. restrs. and SS energy: 3.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1018.476225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.476225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.563960 (E_RNA)
where:
Base-Base interactions energy: -714.607
where: short stacking energy: -288.549
Base-Backbone interact. energy: -2.063
local terms energy: -302.893581
where:
bonds (distance) C4'-P energy: -62.189
bonds (distance) P-C4' energy: -60.102
flat angles C4'-P-C4' energy: -65.966
flat angles P-C4'-P energy: -43.231
tors. eta vs tors. theta energy: -71.405
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -948.599564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.599564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.736227 (E_RNA)
where:
Base-Base interactions energy: -681.749
where: short stacking energy: -275.458
Base-Backbone interact. energy: 0.638
local terms energy: -268.624904
where:
bonds (distance) C4'-P energy: -50.845
bonds (distance) P-C4' energy: -50.265
flat angles C4'-P-C4' energy: -63.133
flat angles P-C4'-P energy: -41.423
tors. eta vs tors. theta energy: -62.957
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -866.129524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.129524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.578018 (E_RNA)
where:
Base-Base interactions energy: -595.701
where: short stacking energy: -256.260
Base-Backbone interact. energy: -1.733
local terms energy: -269.144553
where:
bonds (distance) C4'-P energy: -46.573
bonds (distance) P-C4' energy: -58.706
flat angles C4'-P-C4' energy: -65.351
flat angles P-C4'-P energy: -37.307
tors. eta vs tors. theta energy: -61.207
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -783.963248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.963248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.905760 (E_RNA)
where:
Base-Base interactions energy: -517.527
where: short stacking energy: -223.533
Base-Backbone interact. energy: 1.342
local terms energy: -268.721008
where:
bonds (distance) C4'-P energy: -48.727
bonds (distance) P-C4' energy: -65.097
flat angles C4'-P-C4' energy: -65.439
flat angles P-C4'-P energy: -35.263
tors. eta vs tors. theta energy: -54.195
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -828.310417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.310417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.747098 (E_RNA)
where:
Base-Base interactions energy: -572.246
where: short stacking energy: -239.620
Base-Backbone interact. energy: -1.808
local terms energy: -254.692803
where:
bonds (distance) C4'-P energy: -50.640
bonds (distance) P-C4' energy: -53.828
flat angles C4'-P-C4' energy: -57.623
flat angles P-C4'-P energy: -34.072
tors. eta vs tors. theta energy: -58.530
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -712.586771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.586771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.415589 (E_RNA)
where:
Base-Base interactions energy: -468.084
where: short stacking energy: -194.638
Base-Backbone interact. energy: -1.248
local terms energy: -244.083042
where:
bonds (distance) C4'-P energy: -60.144
bonds (distance) P-C4' energy: -61.470
flat angles C4'-P-C4' energy: -52.374
flat angles P-C4'-P energy: -31.285
tors. eta vs tors. theta energy: -38.811
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -668.477423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.477423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.401512 (E_RNA)
where:
Base-Base interactions energy: -442.825
where: short stacking energy: -191.030
Base-Backbone interact. energy: -0.405
local terms energy: -226.171271
where:
bonds (distance) C4'-P energy: -60.269
bonds (distance) P-C4' energy: -58.374
flat angles C4'-P-C4' energy: -43.560
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -40.988
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -647.140327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.140327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.216358 (E_RNA)
where:
Base-Base interactions energy: -420.491
where: short stacking energy: -181.547
Base-Backbone interact. energy: -3.245
local terms energy: -224.479836
where:
bonds (distance) C4'-P energy: -50.362
bonds (distance) P-C4' energy: -58.158
flat angles C4'-P-C4' energy: -50.925
flat angles P-C4'-P energy: -27.703
tors. eta vs tors. theta energy: -37.331
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1071.109585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.109585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.300062 (E_RNA)
where:
Base-Base interactions energy: -728.165
where: short stacking energy: -331.843
Base-Backbone interact. energy: -2.017
local terms energy: -341.118287
where:
bonds (distance) C4'-P energy: -68.339
bonds (distance) P-C4' energy: -65.677
flat angles C4'-P-C4' energy: -73.293
flat angles P-C4'-P energy: -46.604
tors. eta vs tors. theta energy: -87.205
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1030.043733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.043733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.224885 (E_RNA)
where:
Base-Base interactions energy: -711.045
where: short stacking energy: -291.731
Base-Backbone interact. energy: -1.768
local terms energy: -319.411675
where:
bonds (distance) C4'-P energy: -62.477
bonds (distance) P-C4' energy: -66.073
flat angles C4'-P-C4' energy: -69.554
flat angles P-C4'-P energy: -42.190
tors. eta vs tors. theta energy: -79.118
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: 3, replica: 7
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -967.783279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.783279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.126134 (E_RNA)
where:
Base-Base interactions energy: -675.007
where: short stacking energy: -280.050
Base-Backbone interact. energy: -1.613
local terms energy: -291.505691
where:
bonds (distance) C4'-P energy: -53.067
bonds (distance) P-C4' energy: -59.631
flat angles C4'-P-C4' energy: -71.806
flat angles P-C4'-P energy: -36.657
tors. eta vs tors. theta energy: -70.344
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -985.160691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.160691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.059762 (E_RNA)
where:
Base-Base interactions energy: -695.484
where: short stacking energy: -283.472
Base-Backbone interact. energy: -1.142
local terms energy: -290.434669
where:
bonds (distance) C4'-P energy: -60.391
bonds (distance) P-C4' energy: -62.196
flat angles C4'-P-C4' energy: -58.712
flat angles P-C4'-P energy: -42.163
tors. eta vs tors. theta energy: -66.972
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -871.957693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.957693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.462371 (E_RNA)
where:
Base-Base interactions energy: -605.347
where: short stacking energy: -264.559
Base-Backbone interact. energy: -2.170
local terms energy: -264.944902
where:
bonds (distance) C4'-P energy: -41.370
bonds (distance) P-C4' energy: -63.292
flat angles C4'-P-C4' energy: -67.421
flat angles P-C4'-P energy: -38.945
tors. eta vs tors. theta energy: -53.917
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -795.551879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.551879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.030978 (E_RNA)
where:
Base-Base interactions energy: -542.865
where: short stacking energy: -249.946
Base-Backbone interact. energy: -0.567
local terms energy: -252.599265
where:
bonds (distance) C4'-P energy: -40.906
bonds (distance) P-C4' energy: -48.615
flat angles C4'-P-C4' energy: -66.909
flat angles P-C4'-P energy: -47.552
tors. eta vs tors. theta energy: -48.617
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -834.995334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.995334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.525776 (E_RNA)
where:
Base-Base interactions energy: -592.094
where: short stacking energy: -265.270
Base-Backbone interact. energy: -2.009
local terms energy: -241.423061
where:
bonds (distance) C4'-P energy: -49.439
bonds (distance) P-C4' energy: -38.143
flat angles C4'-P-C4' energy: -51.142
flat angles P-C4'-P energy: -30.947
tors. eta vs tors. theta energy: -71.753
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -701.119100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.119100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.860743 (E_RNA)
where:
Base-Base interactions energy: -477.750
where: short stacking energy: -200.194
Base-Backbone interact. energy: 0.927
local terms energy: -225.037556
where:
bonds (distance) C4'-P energy: -49.057
bonds (distance) P-C4' energy: -58.114
flat angles C4'-P-C4' energy: -51.548
flat angles P-C4'-P energy: -25.689
tors. eta vs tors. theta energy: -40.630
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -711.744578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.744578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.197662 (E_RNA)
where:
Base-Base interactions energy: -475.848
where: short stacking energy: -207.855
Base-Backbone interact. energy: -0.512
local terms energy: -235.838045
where:
bonds (distance) C4'-P energy: -49.578
bonds (distance) P-C4' energy: -52.838
flat angles C4'-P-C4' energy: -49.787
flat angles P-C4'-P energy: -34.875
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -687.071934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.071934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.760162 (E_RNA)
where:
Base-Base interactions energy: -457.493
where: short stacking energy: -207.292
Base-Backbone interact. energy: -0.562
local terms energy: -229.704306
where:
bonds (distance) C4'-P energy: -53.843
bonds (distance) P-C4' energy: -47.630
flat angles C4'-P-C4' energy: -57.718
flat angles P-C4'-P energy: -40.311
tors. eta vs tors. theta energy: -30.203
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1096.116352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.116352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.298113 (E_RNA)
where:
Base-Base interactions energy: -755.038
where: short stacking energy: -320.677
Base-Backbone interact. energy: -1.908
local terms energy: -339.352386
where:
bonds (distance) C4'-P energy: -67.126
bonds (distance) P-C4' energy: -65.424
flat angles C4'-P-C4' energy: -70.468
flat angles P-C4'-P energy: -50.040
tors. eta vs tors. theta energy: -86.295
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1019.316747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.316747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.288531 (E_RNA)
where:
Base-Base interactions energy: -712.482
where: short stacking energy: -300.396
Base-Backbone interact. energy: -0.319
local terms energy: -308.487033
where:
bonds (distance) C4'-P energy: -52.496
bonds (distance) P-C4' energy: -62.631
flat angles C4'-P-C4' energy: -74.549
flat angles P-C4'-P energy: -44.192
tors. eta vs tors. theta energy: -74.619
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -963.570072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.570072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.968357 (E_RNA)
where:
Base-Base interactions energy: -667.671
where: short stacking energy: -285.768
Base-Backbone interact. energy: -1.150
local terms energy: -295.147021
where:
bonds (distance) C4'-P energy: -56.720
bonds (distance) P-C4' energy: -62.665
flat angles C4'-P-C4' energy: -59.373
flat angles P-C4'-P energy: -52.641
tors. eta vs tors. theta energy: -63.748
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -995.041577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.041577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.423109 (E_RNA)
where:
Base-Base interactions energy: -706.363
where: short stacking energy: -281.297
Base-Backbone interact. energy: -2.451
local terms energy: -287.609135
where:
bonds (distance) C4'-P energy: -60.466
bonds (distance) P-C4' energy: -65.949
flat angles C4'-P-C4' energy: -61.949
flat angles P-C4'-P energy: -35.102
tors. eta vs tors. theta energy: -64.142
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -869.360171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.360171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.989795 (E_RNA)
where:
Base-Base interactions energy: -588.637
where: short stacking energy: -275.488
Base-Backbone interact. energy: 0.968
local terms energy: -282.320760
where:
bonds (distance) C4'-P energy: -59.992
bonds (distance) P-C4' energy: -47.660
flat angles C4'-P-C4' energy: -67.425
flat angles P-C4'-P energy: -36.608
tors. eta vs tors. theta energy: -70.635
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -834.901882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.901882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.273708 (E_RNA)
where:
Base-Base interactions energy: -552.108
where: short stacking energy: -243.652
Base-Backbone interact. energy: -0.001
local terms energy: -283.165488
where:
bonds (distance) C4'-P energy: -66.380
bonds (distance) P-C4' energy: -60.148
flat angles C4'-P-C4' energy: -60.914
flat angles P-C4'-P energy: -34.742
tors. eta vs tors. theta energy: -60.981
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -821.196450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.196450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.646425 (E_RNA)
where:
Base-Base interactions energy: -563.696
where: short stacking energy: -240.841
Base-Backbone interact. energy: 7.915
local terms energy: -265.865027
where:
bonds (distance) C4'-P energy: -57.374
bonds (distance) P-C4' energy: -51.990
flat angles C4'-P-C4' energy: -62.383
flat angles P-C4'-P energy: -34.417
tors. eta vs tors. theta energy: -59.701
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -720.432260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.432260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.844172 (E_RNA)
where:
Base-Base interactions energy: -480.936
where: short stacking energy: -207.717
Base-Backbone interact. energy: 4.264
local terms energy: -244.171800
where:
bonds (distance) C4'-P energy: -46.662
bonds (distance) P-C4' energy: -48.808
flat angles C4'-P-C4' energy: -60.800
flat angles P-C4'-P energy: -40.144
tors. eta vs tors. theta energy: -47.758
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -678.800439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.800439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.193104 (E_RNA)
where:
Base-Base interactions energy: -464.866
where: short stacking energy: -201.839
Base-Backbone interact. energy: -1.717
local terms energy: -212.610212
where:
bonds (distance) C4'-P energy: -38.774
bonds (distance) P-C4' energy: -43.869
flat angles C4'-P-C4' energy: -50.062
flat angles P-C4'-P energy: -33.746
tors. eta vs tors. theta energy: -46.159
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -678.225470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.225470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.555816 (E_RNA)
where:
Base-Base interactions energy: -488.496
where: short stacking energy: -216.964
Base-Backbone interact. energy: -1.422
local terms energy: -188.638178
where:
bonds (distance) C4'-P energy: -33.554
bonds (distance) P-C4' energy: -42.288
flat angles C4'-P-C4' energy: -48.530
flat angles P-C4'-P energy: -29.770
tors. eta vs tors. theta energy: -34.496
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1075.649229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.649229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.907593 (E_RNA)
where:
Base-Base interactions energy: -742.502
where: short stacking energy: -319.228
Base-Backbone interact. energy: -2.203
local terms energy: -331.202416
where:
bonds (distance) C4'-P energy: -60.785
bonds (distance) P-C4' energy: -62.934
flat angles C4'-P-C4' energy: -76.684
flat angles P-C4'-P energy: -47.224
tors. eta vs tors. theta energy: -83.575
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -997.225781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.225781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.952831 (E_RNA)
where:
Base-Base interactions energy: -690.407
where: short stacking energy: -295.875
Base-Backbone interact. energy: -1.501
local terms energy: -306.045191
where:
bonds (distance) C4'-P energy: -52.383
bonds (distance) P-C4' energy: -66.664
flat angles C4'-P-C4' energy: -69.313
flat angles P-C4'-P energy: -42.828
tors. eta vs tors. theta energy: -74.858
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -963.409756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.409756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.147183 (E_RNA)
where:
Base-Base interactions energy: -687.485
where: short stacking energy: -280.302
Base-Backbone interact. energy: 2.461
local terms energy: -279.123289
where:
bonds (distance) C4'-P energy: -54.833
bonds (distance) P-C4' energy: -60.697
flat angles C4'-P-C4' energy: -59.868
flat angles P-C4'-P energy: -41.531
tors. eta vs tors. theta energy: -62.194
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -994.032908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.032908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.130526 (E_RNA)
where:
Base-Base interactions energy: -698.075
where: short stacking energy: -289.145
Base-Backbone interact. energy: -1.689
local terms energy: -295.366790
where:
bonds (distance) C4'-P energy: -57.772
bonds (distance) P-C4' energy: -57.153
flat angles C4'-P-C4' energy: -66.247
flat angles P-C4'-P energy: -39.128
tors. eta vs tors. theta energy: -75.066
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -860.743973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.743973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.110718 (E_RNA)
where:
Base-Base interactions energy: -574.599
where: short stacking energy: -255.949
Base-Backbone interact. energy: 0.599
local terms energy: -287.110859
where:
bonds (distance) C4'-P energy: -55.893
bonds (distance) P-C4' energy: -63.217
flat angles C4'-P-C4' energy: -62.353
flat angles P-C4'-P energy: -39.599
tors. eta vs tors. theta energy: -66.049
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -820.554959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.554959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.813024 (E_RNA)
where:
Base-Base interactions energy: -562.201
where: short stacking energy: -239.654
Base-Backbone interact. energy: -2.407
local terms energy: -256.204998
where:
bonds (distance) C4'-P energy: -55.704
bonds (distance) P-C4' energy: -56.195
flat angles C4'-P-C4' energy: -59.291
flat angles P-C4'-P energy: -35.514
tors. eta vs tors. theta energy: -49.502
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -802.004637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.004637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.579338 (E_RNA)
where:
Base-Base interactions energy: -531.909
where: short stacking energy: -250.502
Base-Backbone interact. energy: -4.044
local terms energy: -266.626683
where:
bonds (distance) C4'-P energy: -64.016
bonds (distance) P-C4' energy: -51.712
flat angles C4'-P-C4' energy: -54.831
flat angles P-C4'-P energy: -29.467
tors. eta vs tors. theta energy: -66.601
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -752.115790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.115790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.671369 (E_RNA)
where:
Base-Base interactions energy: -528.269
where: short stacking energy: -241.280
Base-Backbone interact. energy: 2.261
local terms energy: -226.663433
where:
bonds (distance) C4'-P energy: -51.457
bonds (distance) P-C4' energy: -43.959
flat angles C4'-P-C4' energy: -53.380
flat angles P-C4'-P energy: -35.798
tors. eta vs tors. theta energy: -42.070
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -699.574039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.574039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.870329 (E_RNA)
where:
Base-Base interactions energy: -471.809
where: short stacking energy: -198.705
Base-Backbone interact. energy: 0.651
local terms energy: -230.712348
where:
bonds (distance) C4'-P energy: -47.090
bonds (distance) P-C4' energy: -58.687
flat angles C4'-P-C4' energy: -66.591
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -39.097
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -672.804253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.804253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.153500 (E_RNA)
where:
Base-Base interactions energy: -446.066
where: short stacking energy: -194.045
Base-Backbone interact. energy: -0.346
local terms energy: -227.741460
where:
bonds (distance) C4'-P energy: -43.434
bonds (distance) P-C4' energy: -52.446
flat angles C4'-P-C4' energy: -51.552
flat angles P-C4'-P energy: -38.540
tors. eta vs tors. theta energy: -41.770
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1077.502368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.502368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.771833 (E_RNA)
where:
Base-Base interactions energy: -771.800
where: short stacking energy: -328.870
Base-Backbone interact. energy: -2.437
local terms energy: -303.535179
where:
bonds (distance) C4'-P energy: -60.509
bonds (distance) P-C4' energy: -58.832
flat angles C4'-P-C4' energy: -56.997
flat angles P-C4'-P energy: -45.068
tors. eta vs tors. theta energy: -82.129
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -998.955303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.955303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.995652 (E_RNA)
where:
Base-Base interactions energy: -697.621
where: short stacking energy: -283.440
Base-Backbone interact. energy: -1.263
local terms energy: -300.111618
where:
bonds (distance) C4'-P energy: -57.868
bonds (distance) P-C4' energy: -58.066
flat angles C4'-P-C4' energy: -73.096
flat angles P-C4'-P energy: -42.774
tors. eta vs tors. theta energy: -68.308
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -985.703132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.703132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.120706 (E_RNA)
where:
Base-Base interactions energy: -675.329
where: short stacking energy: -285.232
Base-Backbone interact. energy: -1.402
local terms energy: -309.389407
where:
bonds (distance) C4'-P energy: -61.207
bonds (distance) P-C4' energy: -59.558
flat angles C4'-P-C4' energy: -65.739
flat angles P-C4'-P energy: -47.696
tors. eta vs tors. theta energy: -75.189
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -994.673146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.673146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.635127 (E_RNA)
where:
Base-Base interactions energy: -689.362
where: short stacking energy: -267.726
Base-Backbone interact. energy: -1.821
local terms energy: -304.452009
where:
bonds (distance) C4'-P energy: -61.163
bonds (distance) P-C4' energy: -58.631
flat angles C4'-P-C4' energy: -70.286
flat angles P-C4'-P energy: -42.946
tors. eta vs tors. theta energy: -71.426
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -858.959509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.959509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.526772 (E_RNA)
where:
Base-Base interactions energy: -576.296
where: short stacking energy: -251.049
Base-Backbone interact. energy: -2.313
local terms energy: -280.917804
where:
bonds (distance) C4'-P energy: -52.927
bonds (distance) P-C4' energy: -67.042
flat angles C4'-P-C4' energy: -60.165
flat angles P-C4'-P energy: -38.770
tors. eta vs tors. theta energy: -62.014
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -861.579789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.579789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.079083 (E_RNA)
where:
Base-Base interactions energy: -587.372
where: short stacking energy: -253.120
Base-Backbone interact. energy: -3.344
local terms energy: -271.363468
where:
bonds (distance) C4'-P energy: -55.706
bonds (distance) P-C4' energy: -61.029
flat angles C4'-P-C4' energy: -51.391
flat angles P-C4'-P energy: -44.305
tors. eta vs tors. theta energy: -58.932
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -820.993318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.993318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.603652 (E_RNA)
where:
Base-Base interactions energy: -559.298
where: short stacking energy: -239.596
Base-Backbone interact. energy: 0.766
local terms energy: -263.071278
where:
bonds (distance) C4'-P energy: -47.520
bonds (distance) P-C4' energy: -54.237
flat angles C4'-P-C4' energy: -69.724
flat angles P-C4'-P energy: -39.461
tors. eta vs tors. theta energy: -52.128
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -723.361831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.361831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.801028 (E_RNA)
where:
Base-Base interactions energy: -476.386
where: short stacking energy: -204.098
Base-Backbone interact. energy: -1.083
local terms energy: -247.332292
where:
bonds (distance) C4'-P energy: -53.481
bonds (distance) P-C4' energy: -51.914
flat angles C4'-P-C4' energy: -52.607
flat angles P-C4'-P energy: -38.778
tors. eta vs tors. theta energy: -50.553
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -688.616216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.616216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.888080 (E_RNA)
where:
Base-Base interactions energy: -463.392
where: short stacking energy: -175.986
Base-Backbone interact. energy: -1.148
local terms energy: -224.348211
where:
bonds (distance) C4'-P energy: -63.572
bonds (distance) P-C4' energy: -56.652
flat angles C4'-P-C4' energy: -45.214
flat angles P-C4'-P energy: -34.978
tors. eta vs tors. theta energy: -23.932
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -663.458951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.458951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.443325 (E_RNA)
where:
Base-Base interactions energy: -459.382
where: short stacking energy: -192.323
Base-Backbone interact. energy: 0.021
local terms energy: -207.082127
where:
bonds (distance) C4'-P energy: -43.419
bonds (distance) P-C4' energy: -59.282
flat angles C4'-P-C4' energy: -42.938
flat angles P-C4'-P energy: -32.031
tors. eta vs tors. theta energy: -29.412
Dist. restrs. and SS energy: 2.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1085.538679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.538679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.863622 (E_RNA)
where:
Base-Base interactions energy: -766.364
where: short stacking energy: -326.250
Base-Backbone interact. energy: -2.945
local terms energy: -316.554821
where:
bonds (distance) C4'-P energy: -44.807
bonds (distance) P-C4' energy: -67.551
flat angles C4'-P-C4' energy: -77.414
flat angles P-C4'-P energy: -47.346
tors. eta vs tors. theta energy: -79.437
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1020.756617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.756617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.060515 (E_RNA)
where:
Base-Base interactions energy: -712.451
where: short stacking energy: -300.093
Base-Backbone interact. energy: 1.125
local terms energy: -311.734984
where:
bonds (distance) C4'-P energy: -60.219
bonds (distance) P-C4' energy: -68.569
flat angles C4'-P-C4' energy: -68.247
flat angles P-C4'-P energy: -41.431
tors. eta vs tors. theta energy: -73.269
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -985.172317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.172317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.087559 (E_RNA)
where:
Base-Base interactions energy: -686.624
where: short stacking energy: -290.424
Base-Backbone interact. energy: 0.991
local terms energy: -303.454040
where:
bonds (distance) C4'-P energy: -60.484
bonds (distance) P-C4' energy: -66.002
flat angles C4'-P-C4' energy: -62.575
flat angles P-C4'-P energy: -39.189
tors. eta vs tors. theta energy: -75.204
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: 6
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -979.538112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.538112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.179252 (E_RNA)
where:
Base-Base interactions energy: -665.974
where: short stacking energy: -282.762
Base-Backbone interact. energy: -1.300
local terms energy: -313.904937
where:
bonds (distance) C4'-P energy: -67.018
bonds (distance) P-C4' energy: -58.015
flat angles C4'-P-C4' energy: -65.574
flat angles P-C4'-P energy: -48.286
tors. eta vs tors. theta energy: -75.013
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -884.379296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.379296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.572349 (E_RNA)
where:
Base-Base interactions energy: -600.382
where: short stacking energy: -256.696
Base-Backbone interact. energy: -2.453
local terms energy: -281.736631
where:
bonds (distance) C4'-P energy: -58.115
bonds (distance) P-C4' energy: -58.886
flat angles C4'-P-C4' energy: -64.167
flat angles P-C4'-P energy: -39.413
tors. eta vs tors. theta energy: -61.156
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -817.366749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.366749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.675363 (E_RNA)
where:
Base-Base interactions energy: -554.879
where: short stacking energy: -235.667
Base-Backbone interact. energy: -1.035
local terms energy: -261.761617
where:
bonds (distance) C4'-P energy: -49.193
bonds (distance) P-C4' energy: -64.452
flat angles C4'-P-C4' energy: -56.564
flat angles P-C4'-P energy: -40.347
tors. eta vs tors. theta energy: -51.206
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -838.726233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.726233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.457304 (E_RNA)
where:
Base-Base interactions energy: -559.928
where: short stacking energy: -245.390
Base-Backbone interact. energy: -1.619
local terms energy: -277.910120
where:
bonds (distance) C4'-P energy: -53.124
bonds (distance) P-C4' energy: -65.116
flat angles C4'-P-C4' energy: -55.285
flat angles P-C4'-P energy: -41.701
tors. eta vs tors. theta energy: -62.683
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -726.341078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.341078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.872192 (E_RNA)
where:
Base-Base interactions energy: -487.203
where: short stacking energy: -209.475
Base-Backbone interact. energy: -0.380
local terms energy: -240.289390
where:
bonds (distance) C4'-P energy: -50.858
bonds (distance) P-C4' energy: -54.060
flat angles C4'-P-C4' energy: -59.740
flat angles P-C4'-P energy: -27.629
tors. eta vs tors. theta energy: -48.003
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: 2
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -672.114144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.114144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.628762 (E_RNA)
where:
Base-Base interactions energy: -451.448
where: short stacking energy: -204.962
Base-Backbone interact. energy: 2.499
local terms energy: -223.679457
where:
bonds (distance) C4'-P energy: -44.232
bonds (distance) P-C4' energy: -57.672
flat angles C4'-P-C4' energy: -53.824
flat angles P-C4'-P energy: -34.477
tors. eta vs tors. theta energy: -33.475
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -675.380919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.380919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.902905 (E_RNA)
where:
Base-Base interactions energy: -442.788
where: short stacking energy: -191.090
Base-Backbone interact. energy: 0.837
local terms energy: -233.951991
where:
bonds (distance) C4'-P energy: -51.310
bonds (distance) P-C4' energy: -63.993
flat angles C4'-P-C4' energy: -48.169
flat angles P-C4'-P energy: -38.863
tors. eta vs tors. theta energy: -31.617
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1107.812369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.812369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.870222 (E_RNA)
where:
Base-Base interactions energy: -776.067
where: short stacking energy: -325.286
Base-Backbone interact. energy: -2.047
local terms energy: -329.756184
where:
bonds (distance) C4'-P energy: -61.391
bonds (distance) P-C4' energy: -64.328
flat angles C4'-P-C4' energy: -74.268
flat angles P-C4'-P energy: -48.461
tors. eta vs tors. theta energy: -81.309
Dist. restrs. and SS energy: 0.058 (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: 1
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1010.206471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.206471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.199370 (E_RNA)
where:
Base-Base interactions energy: -693.764
where: short stacking energy: -291.834
Base-Backbone interact. energy: -1.241
local terms energy: -318.194795
where:
bonds (distance) C4'-P energy: -62.623
bonds (distance) P-C4' energy: -65.149
flat angles C4'-P-C4' energy: -69.617
flat angles P-C4'-P energy: -52.876
tors. eta vs tors. theta energy: -67.929
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: 3, replica: 7
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -990.400186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.400186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.717582 (E_RNA)
where:
Base-Base interactions energy: -698.142
where: short stacking energy: -297.544
Base-Backbone interact. energy: -1.389
local terms energy: -294.187521
where:
bonds (distance) C4'-P energy: -62.120
bonds (distance) P-C4' energy: -48.908
flat angles C4'-P-C4' energy: -70.103
flat angles P-C4'-P energy: -45.401
tors. eta vs tors. theta energy: -67.655
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: 4, replica: 6
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -977.194011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.194011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.430679 (E_RNA)
where:
Base-Base interactions energy: -688.284
where: short stacking energy: -281.389
Base-Backbone interact. energy: 0.065
local terms energy: -291.211912
where:
bonds (distance) C4'-P energy: -49.977
bonds (distance) P-C4' energy: -63.051
flat angles C4'-P-C4' energy: -70.895
flat angles P-C4'-P energy: -35.908
tors. eta vs tors. theta energy: -71.381
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -874.480726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.480726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.743616 (E_RNA)
where:
Base-Base interactions energy: -594.381
where: short stacking energy: -224.488
Base-Backbone interact. energy: -1.908
local terms energy: -278.454843
where:
bonds (distance) C4'-P energy: -49.999
bonds (distance) P-C4' energy: -60.371
flat angles C4'-P-C4' energy: -72.998
flat angles P-C4'-P energy: -44.647
tors. eta vs tors. theta energy: -50.440
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -833.251938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.251938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.955719 (E_RNA)
where:
Base-Base interactions energy: -567.241
where: short stacking energy: -242.019
Base-Backbone interact. energy: -0.299
local terms energy: -266.415433
where:
bonds (distance) C4'-P energy: -52.167
bonds (distance) P-C4' energy: -62.463
flat angles C4'-P-C4' energy: -58.474
flat angles P-C4'-P energy: -33.376
tors. eta vs tors. theta energy: -59.934
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -784.438305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.438305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.307445 (E_RNA)
where:
Base-Base interactions energy: -543.592
where: short stacking energy: -232.281
Base-Backbone interact. energy: -1.787
local terms energy: -239.928500
where:
bonds (distance) C4'-P energy: -50.085
bonds (distance) P-C4' energy: -57.887
flat angles C4'-P-C4' energy: -58.323
flat angles P-C4'-P energy: -33.311
tors. eta vs tors. theta energy: -40.323
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -695.991971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.991971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.196281 (E_RNA)
where:
Base-Base interactions energy: -478.114
where: short stacking energy: -205.352
Base-Backbone interact. energy: -0.473
local terms energy: -218.610146
where:
bonds (distance) C4'-P energy: -47.465
bonds (distance) P-C4' energy: -55.100
flat angles C4'-P-C4' energy: -45.067
flat angles P-C4'-P energy: -35.423
tors. eta vs tors. theta energy: -35.554
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -706.847935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.847935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.498975 (E_RNA)
where:
Base-Base interactions energy: -471.724
where: short stacking energy: -215.966
Base-Backbone interact. energy: -1.263
local terms energy: -234.511938
where:
bonds (distance) C4'-P energy: -48.195
bonds (distance) P-C4' energy: -45.212
flat angles C4'-P-C4' energy: -67.933
flat angles P-C4'-P energy: -27.802
tors. eta vs tors. theta energy: -45.369
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -728.914330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.914330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.433429 (E_RNA)
where:
Base-Base interactions energy: -494.107
where: short stacking energy: -211.677
Base-Backbone interact. energy: -2.431
local terms energy: -232.895479
where:
bonds (distance) C4'-P energy: -42.137
bonds (distance) P-C4' energy: -51.290
flat angles C4'-P-C4' energy: -56.679
flat angles P-C4'-P energy: -40.063
tors. eta vs tors. theta energy: -42.727
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1113.429752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.429752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.766537 (E_RNA)
where:
Base-Base interactions energy: -770.978
where: short stacking energy: -328.577
Base-Backbone interact. energy: -2.301
local terms energy: -340.487063
where:
bonds (distance) C4'-P energy: -63.803
bonds (distance) P-C4' energy: -72.637
flat angles C4'-P-C4' energy: -65.843
flat angles P-C4'-P energy: -49.484
tors. eta vs tors. theta energy: -88.721
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1011.413478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.413478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.788596 (E_RNA)
where:
Base-Base interactions energy: -719.546
where: short stacking energy: -294.873
Base-Backbone interact. energy: 2.700
local terms energy: -294.943074
where:
bonds (distance) C4'-P energy: -64.812
bonds (distance) P-C4' energy: -57.763
flat angles C4'-P-C4' energy: -60.828
flat angles P-C4'-P energy: -38.850
tors. eta vs tors. theta energy: -72.690
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1007.859999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.859999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.053520 (E_RNA)
where:
Base-Base interactions energy: -704.525
where: short stacking energy: -281.117
Base-Backbone interact. energy: -1.665
local terms energy: -302.864028
where:
bonds (distance) C4'-P energy: -60.608
bonds (distance) P-C4' energy: -71.420
flat angles C4'-P-C4' energy: -67.578
flat angles P-C4'-P energy: -33.560
tors. eta vs tors. theta energy: -69.697
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -964.625410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.625410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.435896 (E_RNA)
where:
Base-Base interactions energy: -656.627
where: short stacking energy: -284.285
Base-Backbone interact. energy: 1.119
local terms energy: -309.928771
where:
bonds (distance) C4'-P energy: -70.236
bonds (distance) P-C4' energy: -66.386
flat angles C4'-P-C4' energy: -56.975
flat angles P-C4'-P energy: -49.150
tors. eta vs tors. theta energy: -67.182
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: 5, replica: 3
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -913.106278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.106278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.424081 (E_RNA)
where:
Base-Base interactions energy: -632.498
where: short stacking energy: -266.758
Base-Backbone interact. energy: -2.189
local terms energy: -278.736716
where:
bonds (distance) C4'-P energy: -46.784
bonds (distance) P-C4' energy: -54.649
flat angles C4'-P-C4' energy: -70.813
flat angles P-C4'-P energy: -32.311
tors. eta vs tors. theta energy: -74.179
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -856.098752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.098752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.579219 (E_RNA)
where:
Base-Base interactions energy: -555.108
where: short stacking energy: -245.889
Base-Backbone interact. energy: -3.096
local terms energy: -298.374784
where:
bonds (distance) C4'-P energy: -60.160
bonds (distance) P-C4' energy: -63.879
flat angles C4'-P-C4' energy: -72.569
flat angles P-C4'-P energy: -43.128
tors. eta vs tors. theta energy: -58.639
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -808.261644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.261644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.407360 (E_RNA)
where:
Base-Base interactions energy: -548.953
where: short stacking energy: -239.877
Base-Backbone interact. energy: -2.402
local terms energy: -259.052587
where:
bonds (distance) C4'-P energy: -48.944
bonds (distance) P-C4' energy: -44.396
flat angles C4'-P-C4' energy: -61.902
flat angles P-C4'-P energy: -41.337
tors. eta vs tors. theta energy: -62.474
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -722.269367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.269367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.422014 (E_RNA)
where:
Base-Base interactions energy: -469.443
where: short stacking energy: -214.059
Base-Backbone interact. energy: -0.800
local terms energy: -252.178833
where:
bonds (distance) C4'-P energy: -59.578
bonds (distance) P-C4' energy: -52.669
flat angles C4'-P-C4' energy: -60.698
flat angles P-C4'-P energy: -32.638
tors. eta vs tors. theta energy: -46.596
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -697.675909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.675909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.741780 (E_RNA)
where:
Base-Base interactions energy: -474.064
where: short stacking energy: -193.304
Base-Backbone interact. energy: -0.427
local terms energy: -224.250999
where:
bonds (distance) C4'-P energy: -42.761
bonds (distance) P-C4' energy: -55.275
flat angles C4'-P-C4' energy: -66.560
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -32.845
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -655.646343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.646343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.432241 (E_RNA)
where:
Base-Base interactions energy: -462.482
where: short stacking energy: -199.707
Base-Backbone interact. energy: 3.793
local terms energy: -197.742835
where:
bonds (distance) C4'-P energy: -43.706
bonds (distance) P-C4' energy: -46.526
flat angles C4'-P-C4' energy: -48.101
flat angles P-C4'-P energy: -37.676
tors. eta vs tors. theta energy: -21.734
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1089.011143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.322485 (E_RNA)
where:
Base-Base interactions energy: -760.450
where: short stacking energy: -316.815
Base-Backbone interact. energy: 2.177
local terms energy: -331.049846
where:
bonds (distance) C4'-P energy: -63.426
bonds (distance) P-C4' energy: -67.440
flat angles C4'-P-C4' energy: -69.270
flat angles P-C4'-P energy: -42.188
tors. eta vs tors. theta energy: -88.725
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1021.097244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.097244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.390215 (E_RNA)
where:
Base-Base interactions energy: -699.035
where: short stacking energy: -295.369
Base-Backbone interact. energy: -1.040
local terms energy: -321.315312
where:
bonds (distance) C4'-P energy: -56.703
bonds (distance) P-C4' energy: -59.122
flat angles C4'-P-C4' energy: -74.698
flat angles P-C4'-P energy: -55.171
tors. eta vs tors. theta energy: -75.622
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1018.360438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.360438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.800668 (E_RNA)
where:
Base-Base interactions energy: -716.455
where: short stacking energy: -289.420
Base-Backbone interact. energy: -1.239
local terms energy: -301.107508
where:
bonds (distance) C4'-P energy: -62.729
bonds (distance) P-C4' energy: -70.437
flat angles C4'-P-C4' energy: -66.780
flat angles P-C4'-P energy: -27.594
tors. eta vs tors. theta energy: -73.567
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -946.509451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.509451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.982035 (E_RNA)
where:
Base-Base interactions energy: -647.155
where: short stacking energy: -266.771
Base-Backbone interact. energy: 1.274
local terms energy: -301.100898
where:
bonds (distance) C4'-P energy: -57.024
bonds (distance) P-C4' energy: -68.148
flat angles C4'-P-C4' energy: -68.923
flat angles P-C4'-P energy: -43.858
tors. eta vs tors. theta energy: -63.148
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -914.679046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.679046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.867878 (E_RNA)
where:
Base-Base interactions energy: -632.115
where: short stacking energy: -257.162
Base-Backbone interact. energy: 2.668
local terms energy: -285.420947
where:
bonds (distance) C4'-P energy: -54.363
bonds (distance) P-C4' energy: -63.878
flat angles C4'-P-C4' energy: -72.316
flat angles P-C4'-P energy: -32.219
tors. eta vs tors. theta energy: -62.644
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -818.818319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.818319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.158539 (E_RNA)
where:
Base-Base interactions energy: -542.260
where: short stacking energy: -228.328
Base-Backbone interact. energy: 6.564
local terms energy: -283.462191
where:
bonds (distance) C4'-P energy: -63.699
bonds (distance) P-C4' energy: -56.673
flat angles C4'-P-C4' energy: -66.050
flat angles P-C4'-P energy: -39.366
tors. eta vs tors. theta energy: -57.674
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -799.165199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.165199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.648022 (E_RNA)
where:
Base-Base interactions energy: -548.369
where: short stacking energy: -224.293
Base-Backbone interact. energy: -3.327
local terms energy: -247.952363
where:
bonds (distance) C4'-P energy: -52.721
bonds (distance) P-C4' energy: -55.783
flat angles C4'-P-C4' energy: -57.983
flat angles P-C4'-P energy: -36.830
tors. eta vs tors. theta energy: -44.636
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -711.940219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.940219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.234475 (E_RNA)
where:
Base-Base interactions energy: -462.856
where: short stacking energy: -197.489
Base-Backbone interact. energy: 2.354
local terms energy: -251.733173
where:
bonds (distance) C4'-P energy: -50.649
bonds (distance) P-C4' energy: -71.840
flat angles C4'-P-C4' energy: -60.353
flat angles P-C4'-P energy: -30.986
tors. eta vs tors. theta energy: -37.906
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -678.679387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.679387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.777783 (E_RNA)
where:
Base-Base interactions energy: -460.955
where: short stacking energy: -201.921
Base-Backbone interact. energy: -1.891
local terms energy: -216.931541
where:
bonds (distance) C4'-P energy: -38.273
bonds (distance) P-C4' energy: -56.512
flat angles C4'-P-C4' energy: -50.402
flat angles P-C4'-P energy: -27.227
tors. eta vs tors. theta energy: -44.517
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -666.704580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.704580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.165712 (E_RNA)
where:
Base-Base interactions energy: -431.411
where: short stacking energy: -177.029
Base-Backbone interact. energy: -1.343
local terms energy: -234.411993
where:
bonds (distance) C4'-P energy: -53.125
bonds (distance) P-C4' energy: -54.388
flat angles C4'-P-C4' energy: -55.437
flat angles P-C4'-P energy: -35.586
tors. eta vs tors. theta energy: -35.876
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1073.326501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.326501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.577679 (E_RNA)
where:
Base-Base interactions energy: -757.296
where: short stacking energy: -314.500
Base-Backbone interact. energy: 3.166
local terms energy: -319.447159
where:
bonds (distance) C4'-P energy: -55.392
bonds (distance) P-C4' energy: -59.570
flat angles C4'-P-C4' energy: -70.980
flat angles P-C4'-P energy: -47.929
tors. eta vs tors. theta energy: -85.577
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1006.826175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.826175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.997838 (E_RNA)
where:
Base-Base interactions energy: -700.510
where: short stacking energy: -304.755
Base-Backbone interact. energy: -1.877
local terms energy: -304.610666
where:
bonds (distance) C4'-P energy: -59.808
bonds (distance) P-C4' energy: -61.830
flat angles C4'-P-C4' energy: -56.539
flat angles P-C4'-P energy: -49.374
tors. eta vs tors. theta energy: -77.060
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1016.915196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.647727 (E_RNA)
where:
Base-Base interactions energy: -715.278
where: short stacking energy: -274.446
Base-Backbone interact. energy: 0.941
local terms energy: -304.310017
where:
bonds (distance) C4'-P energy: -54.806
bonds (distance) P-C4' energy: -65.066
flat angles C4'-P-C4' energy: -72.476
flat angles P-C4'-P energy: -41.931
tors. eta vs tors. theta energy: -70.030
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -946.504973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.504973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.805773 (E_RNA)
where:
Base-Base interactions energy: -655.328
where: short stacking energy: -264.317
Base-Backbone interact. energy: -1.422
local terms energy: -290.056226
where:
bonds (distance) C4'-P energy: -42.992
bonds (distance) P-C4' energy: -62.386
flat angles C4'-P-C4' energy: -74.041
flat angles P-C4'-P energy: -43.613
tors. eta vs tors. theta energy: -67.024
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -904.127820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.127820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.060395 (E_RNA)
where:
Base-Base interactions energy: -600.703
where: short stacking energy: -256.732
Base-Backbone interact. energy: -1.955
local terms energy: -302.402734
where:
bonds (distance) C4'-P energy: -60.081
bonds (distance) P-C4' energy: -56.353
flat angles C4'-P-C4' energy: -68.916
flat angles P-C4'-P energy: -48.378
tors. eta vs tors. theta energy: -68.675
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: 6, replica: 8
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -848.824955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.824955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.395320 (E_RNA)
where:
Base-Base interactions energy: -596.732
where: short stacking energy: -265.556
Base-Backbone interact. energy: 1.623
local terms energy: -256.285767
where:
bonds (distance) C4'-P energy: -52.258
bonds (distance) P-C4' energy: -46.279
flat angles C4'-P-C4' energy: -59.093
flat angles P-C4'-P energy: -35.826
tors. eta vs tors. theta energy: -62.829
Dist. restrs. and SS energy: 2.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -808.547506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.547506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.084377 (E_RNA)
where:
Base-Base interactions energy: -583.453
where: short stacking energy: -225.845
Base-Backbone interact. energy: -0.112
local terms energy: -226.519012
where:
bonds (distance) C4'-P energy: -51.160
bonds (distance) P-C4' energy: -44.760
flat angles C4'-P-C4' energy: -49.719
flat angles P-C4'-P energy: -34.645
tors. eta vs tors. theta energy: -46.236
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -710.932418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.932418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.164795 (E_RNA)
where:
Base-Base interactions energy: -477.636
where: short stacking energy: -217.026
Base-Backbone interact. energy: 1.293
local terms energy: -235.821878
where:
bonds (distance) C4'-P energy: -53.339
bonds (distance) P-C4' energy: -51.840
flat angles C4'-P-C4' energy: -59.665
flat angles P-C4'-P energy: -32.181
tors. eta vs tors. theta energy: -38.796
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -706.342644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.342644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.304288 (E_RNA)
where:
Base-Base interactions energy: -487.811
where: short stacking energy: -218.963
Base-Backbone interact. energy: -1.913
local terms energy: -218.580272
where:
bonds (distance) C4'-P energy: -45.307
bonds (distance) P-C4' energy: -54.136
flat angles C4'-P-C4' energy: -48.797
flat angles P-C4'-P energy: -36.928
tors. eta vs tors. theta energy: -33.412
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -680.922367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.922367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.231261 (E_RNA)
where:
Base-Base interactions energy: -459.252
where: short stacking energy: -201.632
Base-Backbone interact. energy: -2.569
local terms energy: -219.410051
where:
bonds (distance) C4'-P energy: -41.938
bonds (distance) P-C4' energy: -42.085
flat angles C4'-P-C4' energy: -65.154
flat angles P-C4'-P energy: -27.160
tors. eta vs tors. theta energy: -43.073
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1081.313882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.313882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.493394 (E_RNA)
where:
Base-Base interactions energy: -744.630
where: short stacking energy: -311.751
Base-Backbone interact. energy: -1.741
local terms energy: -335.122118
where:
bonds (distance) C4'-P energy: -64.923
bonds (distance) P-C4' energy: -60.476
flat angles C4'-P-C4' energy: -74.796
flat angles P-C4'-P energy: -52.257
tors. eta vs tors. theta energy: -82.671
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1009.247568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.247568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.035505 (E_RNA)
where:
Base-Base interactions energy: -703.193
where: short stacking energy: -307.002
Base-Backbone interact. energy: -1.271
local terms energy: -305.572452
where:
bonds (distance) C4'-P energy: -56.606
bonds (distance) P-C4' energy: -56.237
flat angles C4'-P-C4' energy: -66.611
flat angles P-C4'-P energy: -48.191
tors. eta vs tors. theta energy: -77.928
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1032.837621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.837621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.753453 (E_RNA)
where:
Base-Base interactions energy: -721.118
where: short stacking energy: -298.585
Base-Backbone interact. energy: -1.415
local terms energy: -311.221090
where:
bonds (distance) C4'-P energy: -54.927
bonds (distance) P-C4' energy: -62.854
flat angles C4'-P-C4' energy: -68.606
flat angles P-C4'-P energy: -45.758
tors. eta vs tors. theta energy: -79.076
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -932.560428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.560428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.345090 (E_RNA)
where:
Base-Base interactions energy: -625.306
where: short stacking energy: -265.797
Base-Backbone interact. energy: -1.325
local terms energy: -306.714444
where:
bonds (distance) C4'-P energy: -52.266
bonds (distance) P-C4' energy: -68.378
flat angles C4'-P-C4' energy: -69.099
flat angles P-C4'-P energy: -45.612
tors. eta vs tors. theta energy: -71.361
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -873.881149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.881149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.956838 (E_RNA)
where:
Base-Base interactions energy: -617.520
where: short stacking energy: -242.762
Base-Backbone interact. energy: 0.971
local terms energy: -257.408007
where:
bonds (distance) C4'-P energy: -48.216
bonds (distance) P-C4' energy: -55.155
flat angles C4'-P-C4' energy: -60.353
flat angles P-C4'-P energy: -42.030
tors. eta vs tors. theta energy: -51.654
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -805.089313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.089313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.598484 (E_RNA)
where:
Base-Base interactions energy: -525.353
where: short stacking energy: -237.668
Base-Backbone interact. energy: 2.472
local terms energy: -283.717232
where:
bonds (distance) C4'-P energy: -62.341
bonds (distance) P-C4' energy: -67.272
flat angles C4'-P-C4' energy: -63.159
flat angles P-C4'-P energy: -45.729
tors. eta vs tors. theta energy: -45.217
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -776.501534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.501534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.982100 (E_RNA)
where:
Base-Base interactions energy: -521.881
where: short stacking energy: -231.107
Base-Backbone interact. energy: -1.137
local terms energy: -253.963713
where:
bonds (distance) C4'-P energy: -50.547
bonds (distance) P-C4' energy: -57.291
flat angles C4'-P-C4' energy: -54.652
flat angles P-C4'-P energy: -47.429
tors. eta vs tors. theta energy: -44.045
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: 8, replica: 4
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -723.386214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.386214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.817043 (E_RNA)
where:
Base-Base interactions energy: -488.469
where: short stacking energy: -218.528
Base-Backbone interact. energy: -1.371
local terms energy: -235.976875
where:
bonds (distance) C4'-P energy: -45.943
bonds (distance) P-C4' energy: -57.307
flat angles C4'-P-C4' energy: -54.242
flat angles P-C4'-P energy: -41.625
tors. eta vs tors. theta energy: -36.860
Dist. restrs. and SS energy: 2.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -720.658764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.658764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.586828 (E_RNA)
where:
Base-Base interactions energy: -481.300
where: short stacking energy: -208.865
Base-Backbone interact. energy: -0.840
local terms energy: -240.446738
where:
bonds (distance) C4'-P energy: -55.145
bonds (distance) P-C4' energy: -63.615
flat angles C4'-P-C4' energy: -47.553
flat angles P-C4'-P energy: -34.126
tors. eta vs tors. theta energy: -40.008
Dist. restrs. and SS energy: 1.928 (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: 2
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -681.402559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.402559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.217514 (E_RNA)
where:
Base-Base interactions energy: -458.887
where: short stacking energy: -198.244
Base-Backbone interact. energy: -1.310
local terms energy: -222.021239
where:
bonds (distance) C4'-P energy: -47.447
bonds (distance) P-C4' energy: -59.331
flat angles C4'-P-C4' energy: -53.573
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -39.978
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1056.885625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.885625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.952421 (E_RNA)
where:
Base-Base interactions energy: -745.796
where: short stacking energy: -310.507
Base-Backbone interact. energy: -0.373
local terms energy: -310.783256
where:
bonds (distance) C4'-P energy: -47.337
bonds (distance) P-C4' energy: -61.741
flat angles C4'-P-C4' energy: -67.771
flat angles P-C4'-P energy: -47.825
tors. eta vs tors. theta energy: -86.109
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1005.957182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.957182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.541442 (E_RNA)
where:
Base-Base interactions energy: -682.826
where: short stacking energy: -282.148
Base-Backbone interact. energy: -1.821
local terms energy: -321.893928
where:
bonds (distance) C4'-P energy: -63.260
bonds (distance) P-C4' energy: -65.492
flat angles C4'-P-C4' energy: -72.170
flat angles P-C4'-P energy: -47.412
tors. eta vs tors. theta energy: -73.559
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -1031.047614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.047614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.317880 (E_RNA)
where:
Base-Base interactions energy: -743.816
where: short stacking energy: -283.828
Base-Backbone interact. energy: 2.574
local terms energy: -291.076799
where:
bonds (distance) C4'-P energy: -59.735
bonds (distance) P-C4' energy: -61.904
flat angles C4'-P-C4' energy: -58.724
flat angles P-C4'-P energy: -43.199
tors. eta vs tors. theta energy: -67.515
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -916.499831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.499831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.758740 (E_RNA)
where:
Base-Base interactions energy: -635.414
where: short stacking energy: -259.978
Base-Backbone interact. energy: -2.188
local terms energy: -279.156446
where:
bonds (distance) C4'-P energy: -57.079
bonds (distance) P-C4' energy: -57.895
flat angles C4'-P-C4' energy: -61.028
flat angles P-C4'-P energy: -41.251
tors. eta vs tors. theta energy: -61.904
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -909.119423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.119423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.414803 (E_RNA)
where:
Base-Base interactions energy: -623.762
where: short stacking energy: -261.003
Base-Backbone interact. energy: -1.508
local terms energy: -284.144654
where:
bonds (distance) C4'-P energy: -61.365
bonds (distance) P-C4' energy: -55.542
flat angles C4'-P-C4' energy: -71.939
flat angles P-C4'-P energy: -37.325
tors. eta vs tors. theta energy: -57.973
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -820.738536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.738536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.593980 (E_RNA)
where:
Base-Base interactions energy: -566.592
where: short stacking energy: -226.585
Base-Backbone interact. energy: 0.187
local terms energy: -255.189088
where:
bonds (distance) C4'-P energy: -53.626
bonds (distance) P-C4' energy: -55.587
flat angles C4'-P-C4' energy: -59.877
flat angles P-C4'-P energy: -47.775
tors. eta vs tors. theta energy: -38.323
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -801.131400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.131400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.977571 (E_RNA)
where:
Base-Base interactions energy: -532.521
where: short stacking energy: -235.485
Base-Backbone interact. energy: -0.145
local terms energy: -269.311947
where:
bonds (distance) C4'-P energy: -53.038
bonds (distance) P-C4' energy: -62.881
flat angles C4'-P-C4' energy: -64.137
flat angles P-C4'-P energy: -36.673
tors. eta vs tors. theta energy: -52.584
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -737.725734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.725734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.159857 (E_RNA)
where:
Base-Base interactions energy: -513.788
where: short stacking energy: -224.677
Base-Backbone interact. energy: 3.455
local terms energy: -227.827367
where:
bonds (distance) C4'-P energy: -36.761
bonds (distance) P-C4' energy: -55.860
flat angles C4'-P-C4' energy: -55.900
flat angles P-C4'-P energy: -37.618
tors. eta vs tors. theta energy: -41.687
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -707.167234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.167234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.297799 (E_RNA)
where:
Base-Base interactions energy: -488.205
where: short stacking energy: -209.067
Base-Backbone interact. energy: -0.290
local terms energy: -219.802731
where:
bonds (distance) C4'-P energy: -39.193
bonds (distance) P-C4' energy: -51.267
flat angles C4'-P-C4' energy: -59.104
flat angles P-C4'-P energy: -34.450
tors. eta vs tors. theta energy: -35.788
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -670.691338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.691338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.075275 (E_RNA)
where:
Base-Base interactions energy: -460.951
where: short stacking energy: -180.457
Base-Backbone interact. energy: -1.745
local terms energy: -208.379391
where:
bonds (distance) C4'-P energy: -48.641
bonds (distance) P-C4' energy: -65.508
flat angles C4'-P-C4' energy: -51.394
flat angles P-C4'-P energy: -18.163
tors. eta vs tors. theta energy: -24.674
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1094.483363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.483363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.566384 (E_RNA)
where:
Base-Base interactions energy: -759.426
where: short stacking energy: -323.645
Base-Backbone interact. energy: -2.099
local terms energy: -333.041060
where:
bonds (distance) C4'-P energy: -58.915
bonds (distance) P-C4' energy: -69.714
flat angles C4'-P-C4' energy: -74.288
flat angles P-C4'-P energy: -41.606
tors. eta vs tors. theta energy: -88.518
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1058.388632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.388632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.132650 (E_RNA)
where:
Base-Base interactions energy: -759.499
where: short stacking energy: -321.251
Base-Backbone interact. energy: 0.852
local terms energy: -300.485714
where:
bonds (distance) C4'-P energy: -59.694
bonds (distance) P-C4' energy: -53.883
flat angles C4'-P-C4' energy: -71.818
flat angles P-C4'-P energy: -42.209
tors. eta vs tors. theta energy: -72.882
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -982.236509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.236509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.665852 (E_RNA)
where:
Base-Base interactions energy: -660.740
where: short stacking energy: -285.604
Base-Backbone interact. energy: -1.059
local terms energy: -320.866774
where:
bonds (distance) C4'-P energy: -61.276
bonds (distance) P-C4' energy: -68.603
flat angles C4'-P-C4' energy: -65.057
flat angles P-C4'-P energy: -42.980
tors. eta vs tors. theta energy: -82.950
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -915.580623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.580623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.260260 (E_RNA)
where:
Base-Base interactions energy: -621.254
where: short stacking energy: -273.189
Base-Backbone interact. energy: -1.961
local terms energy: -293.044734
where:
bonds (distance) C4'-P energy: -54.944
bonds (distance) P-C4' energy: -55.171
flat angles C4'-P-C4' energy: -69.996
flat angles P-C4'-P energy: -43.593
tors. eta vs tors. theta energy: -69.341
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -883.406146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.406146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.032112 (E_RNA)
where:
Base-Base interactions energy: -621.453
where: short stacking energy: -266.992
Base-Backbone interact. energy: 2.877
local terms energy: -265.456005
where:
bonds (distance) C4'-P energy: -52.055
bonds (distance) P-C4' energy: -56.758
flat angles C4'-P-C4' energy: -58.784
flat angles P-C4'-P energy: -31.135
tors. eta vs tors. theta energy: -66.725
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -811.054857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.054857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.684305 (E_RNA)
where:
Base-Base interactions energy: -542.012
where: short stacking energy: -244.666
Base-Backbone interact. energy: 0.315
local terms energy: -269.987858
where:
bonds (distance) C4'-P energy: -56.331
bonds (distance) P-C4' energy: -63.647
flat angles C4'-P-C4' energy: -68.548
flat angles P-C4'-P energy: -31.085
tors. eta vs tors. theta energy: -50.377
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -805.362896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.362896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.871933 (E_RNA)
where:
Base-Base interactions energy: -542.340
where: short stacking energy: -246.359
Base-Backbone interact. energy: 2.887
local terms energy: -266.419042
where:
bonds (distance) C4'-P energy: -48.657
bonds (distance) P-C4' energy: -59.045
flat angles C4'-P-C4' energy: -61.085
flat angles P-C4'-P energy: -40.613
tors. eta vs tors. theta energy: -57.019
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -716.867180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.867180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.882967 (E_RNA)
where:
Base-Base interactions energy: -471.400
where: short stacking energy: -200.084
Base-Backbone interact. energy: -1.625
local terms energy: -244.857365
where:
bonds (distance) C4'-P energy: -45.450
bonds (distance) P-C4' energy: -64.677
flat angles C4'-P-C4' energy: -44.017
flat angles P-C4'-P energy: -47.382
tors. eta vs tors. theta energy: -43.331
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -708.710895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.710895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.608366 (E_RNA)
where:
Base-Base interactions energy: -492.789
where: short stacking energy: -205.887
Base-Backbone interact. energy: 0.074
local terms energy: -217.893051
where:
bonds (distance) C4'-P energy: -53.714
bonds (distance) P-C4' energy: -54.045
flat angles C4'-P-C4' energy: -46.546
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -39.362
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -652.142959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.142959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.572428 (E_RNA)
where:
Base-Base interactions energy: -431.329
where: short stacking energy: -187.414
Base-Backbone interact. energy: -1.085
local terms energy: -221.158435
where:
bonds (distance) C4'-P energy: -48.704
bonds (distance) P-C4' energy: -50.530
flat angles C4'-P-C4' energy: -56.497
flat angles P-C4'-P energy: -30.068
tors. eta vs tors. theta energy: -35.360
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1073.502052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.502052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.597052 (E_RNA)
where:
Base-Base interactions energy: -743.516
where: short stacking energy: -314.965
Base-Backbone interact. energy: -0.854
local terms energy: -329.226737
where:
bonds (distance) C4'-P energy: -60.950
bonds (distance) P-C4' energy: -64.372
flat angles C4'-P-C4' energy: -73.041
flat angles P-C4'-P energy: -40.666
tors. eta vs tors. theta energy: -90.198
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1067.167609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.167609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.339984 (E_RNA)
where:
Base-Base interactions energy: -747.506
where: short stacking energy: -313.382
Base-Backbone interact. energy: -2.059
local terms energy: -318.774507
where:
bonds (distance) C4'-P energy: -59.277
bonds (distance) P-C4' energy: -66.585
flat angles C4'-P-C4' energy: -75.740
flat angles P-C4'-P energy: -43.259
tors. eta vs tors. theta energy: -73.913
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -947.388716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.388716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.781241 (E_RNA)
where:
Base-Base interactions energy: -656.016
where: short stacking energy: -279.382
Base-Backbone interact. energy: -2.680
local terms energy: -289.085093
where:
bonds (distance) C4'-P energy: -57.335
bonds (distance) P-C4' energy: -66.221
flat angles C4'-P-C4' energy: -62.924
flat angles P-C4'-P energy: -33.808
tors. eta vs tors. theta energy: -68.798
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -963.586488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.586488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.158072 (E_RNA)
where:
Base-Base interactions energy: -651.668
where: short stacking energy: -298.078
Base-Backbone interact. energy: 2.956
local terms energy: -315.446502
where:
bonds (distance) C4'-P energy: -58.871
bonds (distance) P-C4' energy: -61.304
flat angles C4'-P-C4' energy: -68.284
flat angles P-C4'-P energy: -47.997
tors. eta vs tors. theta energy: -78.991
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -832.274875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.274875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.980659 (E_RNA)
where:
Base-Base interactions energy: -549.823
where: short stacking energy: -241.377
Base-Backbone interact. energy: 1.928
local terms energy: -285.086021
where:
bonds (distance) C4'-P energy: -52.232
bonds (distance) P-C4' energy: -62.296
flat angles C4'-P-C4' energy: -76.407
flat angles P-C4'-P energy: -35.779
tors. eta vs tors. theta energy: -58.372
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -797.510264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.510264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.807831 (E_RNA)
where:
Base-Base interactions energy: -531.269
where: short stacking energy: -228.635
Base-Backbone interact. energy: -2.507
local terms energy: -264.031851
where:
bonds (distance) C4'-P energy: -54.655
bonds (distance) P-C4' energy: -46.993
flat angles C4'-P-C4' energy: -66.500
flat angles P-C4'-P energy: -40.102
tors. eta vs tors. theta energy: -55.782
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -820.686943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.686943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.236857 (E_RNA)
where:
Base-Base interactions energy: -569.283
where: short stacking energy: -247.050
Base-Backbone interact. energy: 0.363
local terms energy: -252.316885
where:
bonds (distance) C4'-P energy: -59.359
bonds (distance) P-C4' energy: -54.758
flat angles C4'-P-C4' energy: -53.862
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -60.072
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -719.264558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.264558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.784964 (E_RNA)
where:
Base-Base interactions energy: -476.340
where: short stacking energy: -220.122
Base-Backbone interact. energy: -0.778
local terms energy: -242.666895
where:
bonds (distance) C4'-P energy: -57.594
bonds (distance) P-C4' energy: -47.920
flat angles C4'-P-C4' energy: -58.268
flat angles P-C4'-P energy: -31.834
tors. eta vs tors. theta energy: -47.051
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -675.637048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.637048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.757677 (E_RNA)
where:
Base-Base interactions energy: -448.120
where: short stacking energy: -181.972
Base-Backbone interact. energy: 0.300
local terms energy: -229.937788
where:
bonds (distance) C4'-P energy: -51.501
bonds (distance) P-C4' energy: -56.974
flat angles C4'-P-C4' energy: -54.608
flat angles P-C4'-P energy: -36.621
tors. eta vs tors. theta energy: -30.233
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -669.705581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.705581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.689094 (E_RNA)
where:
Base-Base interactions energy: -446.700
where: short stacking energy: -189.881
Base-Backbone interact. energy: -0.219
local terms energy: -223.769496
where:
bonds (distance) C4'-P energy: -52.617
bonds (distance) P-C4' energy: -50.018
flat angles C4'-P-C4' energy: -56.180
flat angles P-C4'-P energy: -29.083
tors. eta vs tors. theta energy: -35.871
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1072.286102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.286102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.771713 (E_RNA)
where:
Base-Base interactions energy: -736.032
where: short stacking energy: -323.486
Base-Backbone interact. energy: -2.817
local terms energy: -333.922557
where:
bonds (distance) C4'-P energy: -63.686
bonds (distance) P-C4' energy: -63.800
flat angles C4'-P-C4' energy: -74.483
flat angles P-C4'-P energy: -40.519
tors. eta vs tors. theta energy: -91.435
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1056.305743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.147526 (E_RNA)
where:
Base-Base interactions energy: -740.523
where: short stacking energy: -300.151
Base-Backbone interact. energy: -1.229
local terms energy: -315.395822
where:
bonds (distance) C4'-P energy: -63.668
bonds (distance) P-C4' energy: -58.412
flat angles C4'-P-C4' energy: -66.931
flat angles P-C4'-P energy: -45.867
tors. eta vs tors. theta energy: -80.517
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -955.842578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.842578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.566089 (E_RNA)
where:
Base-Base interactions energy: -649.889
where: short stacking energy: -270.152
Base-Backbone interact. energy: -5.125
local terms energy: -303.551287
where:
bonds (distance) C4'-P energy: -59.339
bonds (distance) P-C4' energy: -60.303
flat angles C4'-P-C4' energy: -71.164
flat angles P-C4'-P energy: -36.984
tors. eta vs tors. theta energy: -75.761
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: 4, replica: 1
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -936.538806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.538806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.725619 (E_RNA)
where:
Base-Base interactions energy: -644.852
where: short stacking energy: -282.079
Base-Backbone interact. energy: -2.131
local terms energy: -289.743381
where:
bonds (distance) C4'-P energy: -46.110
bonds (distance) P-C4' energy: -67.047
flat angles C4'-P-C4' energy: -65.184
flat angles P-C4'-P energy: -40.080
tors. eta vs tors. theta energy: -71.322
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -848.570085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.570085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.634183 (E_RNA)
where:
Base-Base interactions energy: -543.798
where: short stacking energy: -251.173
Base-Backbone interact. energy: -0.800
local terms energy: -305.036347
where:
bonds (distance) C4'-P energy: -65.124
bonds (distance) P-C4' energy: -61.752
flat angles C4'-P-C4' energy: -71.472
flat angles P-C4'-P energy: -44.888
tors. eta vs tors. theta energy: -61.801
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -859.373802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.373802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.871768 (E_RNA)
where:
Base-Base interactions energy: -595.106
where: short stacking energy: -247.189
Base-Backbone interact. energy: -1.211
local terms energy: -263.555160
where:
bonds (distance) C4'-P energy: -49.574
bonds (distance) P-C4' energy: -61.238
flat angles C4'-P-C4' energy: -62.457
flat angles P-C4'-P energy: -32.236
tors. eta vs tors. theta energy: -58.050
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -800.629966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.629966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.058830 (E_RNA)
where:
Base-Base interactions energy: -530.865
where: short stacking energy: -232.579
Base-Backbone interact. energy: 3.936
local terms energy: -274.130574
where:
bonds (distance) C4'-P energy: -65.271
bonds (distance) P-C4' energy: -59.328
flat angles C4'-P-C4' energy: -62.302
flat angles P-C4'-P energy: -35.207
tors. eta vs tors. theta energy: -52.023
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -709.619128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.619128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.085320 (E_RNA)
where:
Base-Base interactions energy: -466.147
where: short stacking energy: -200.353
Base-Backbone interact. energy: 0.073
local terms energy: -245.011200
where:
bonds (distance) C4'-P energy: -56.596
bonds (distance) P-C4' energy: -57.140
flat angles C4'-P-C4' energy: -46.928
flat angles P-C4'-P energy: -34.214
tors. eta vs tors. theta energy: -50.133
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -690.653758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.653758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.506063 (E_RNA)
where:
Base-Base interactions energy: -454.337
where: short stacking energy: -203.503
Base-Backbone interact. energy: -0.702
local terms energy: -238.467015
where:
bonds (distance) C4'-P energy: -45.546
bonds (distance) P-C4' energy: -49.388
flat angles C4'-P-C4' energy: -60.479
flat angles P-C4'-P energy: -36.284
tors. eta vs tors. theta energy: -46.770
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -659.365979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.365979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.021049 (E_RNA)
where:
Base-Base interactions energy: -427.338
where: short stacking energy: -177.014
Base-Backbone interact. energy: 3.199
local terms energy: -235.882571
where:
bonds (distance) C4'-P energy: -50.846
bonds (distance) P-C4' energy: -66.548
flat angles C4'-P-C4' energy: -53.588
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -39.519
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1081.654161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.654161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.951522 (E_RNA)
where:
Base-Base interactions energy: -762.779
where: short stacking energy: -320.476
Base-Backbone interact. energy: -1.484
local terms energy: -317.688062
where:
bonds (distance) C4'-P energy: -69.017
bonds (distance) P-C4' energy: -60.358
flat angles C4'-P-C4' energy: -66.373
flat angles P-C4'-P energy: -40.596
tors. eta vs tors. theta energy: -81.344
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1081.523989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.523989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.677908 (E_RNA)
where:
Base-Base interactions energy: -774.649
where: short stacking energy: -312.371
Base-Backbone interact. energy: -1.999
local terms energy: -306.030661
where:
bonds (distance) C4'-P energy: -50.908
bonds (distance) P-C4' energy: -65.601
flat angles C4'-P-C4' energy: -70.831
flat angles P-C4'-P energy: -42.132
tors. eta vs tors. theta energy: -76.560
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -965.307498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.307498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.895948 (E_RNA)
where:
Base-Base interactions energy: -655.929
where: short stacking energy: -284.344
Base-Backbone interact. energy: -1.046
local terms energy: -308.920953
where:
bonds (distance) C4'-P energy: -60.538
bonds (distance) P-C4' energy: -69.398
flat angles C4'-P-C4' energy: -74.085
flat angles P-C4'-P energy: -32.748
tors. eta vs tors. theta energy: -72.153
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -928.586623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.586623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.017351 (E_RNA)
where:
Base-Base interactions energy: -625.764
where: short stacking energy: -265.282
Base-Backbone interact. energy: -0.411
local terms energy: -302.842518
where:
bonds (distance) C4'-P energy: -64.529
bonds (distance) P-C4' energy: -59.096
flat angles C4'-P-C4' energy: -65.279
flat angles P-C4'-P energy: -49.319
tors. eta vs tors. theta energy: -64.619
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -884.608811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.608811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.342299 (E_RNA)
where:
Base-Base interactions energy: -596.624
where: short stacking energy: -273.373
Base-Backbone interact. energy: 0.348
local terms energy: -289.066692
where:
bonds (distance) C4'-P energy: -54.826
bonds (distance) P-C4' energy: -61.804
flat angles C4'-P-C4' energy: -61.093
flat angles P-C4'-P energy: -45.629
tors. eta vs tors. theta energy: -65.715
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -828.993906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.775799 (E_RNA)
where:
Base-Base interactions energy: -557.691
where: short stacking energy: -235.164
Base-Backbone interact. energy: -0.414
local terms energy: -271.670111
where:
bonds (distance) C4'-P energy: -52.661
bonds (distance) P-C4' energy: -58.858
flat angles C4'-P-C4' energy: -54.684
flat angles P-C4'-P energy: -50.513
tors. eta vs tors. theta energy: -54.954
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -750.479864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.479864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.854811 (E_RNA)
where:
Base-Base interactions energy: -501.430
where: short stacking energy: -204.843
Base-Backbone interact. energy: -0.963
local terms energy: -248.461777
where:
bonds (distance) C4'-P energy: -39.717
bonds (distance) P-C4' energy: -61.821
flat angles C4'-P-C4' energy: -65.878
flat angles P-C4'-P energy: -34.469
tors. eta vs tors. theta energy: -46.577
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -721.158111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.158111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.740093 (E_RNA)
where:
Base-Base interactions energy: -480.847
where: short stacking energy: -195.378
Base-Backbone interact. energy: -1.131
local terms energy: -239.762120
where:
bonds (distance) C4'-P energy: -55.420
bonds (distance) P-C4' energy: -46.490
flat angles C4'-P-C4' energy: -59.504
flat angles P-C4'-P energy: -36.048
tors. eta vs tors. theta energy: -42.300
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -684.474124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.474124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.308698 (E_RNA)
where:
Base-Base interactions energy: -454.892
where: short stacking energy: -191.988
Base-Backbone interact. energy: -1.543
local terms energy: -228.873053
where:
bonds (distance) C4'-P energy: -62.517
bonds (distance) P-C4' energy: -51.233
flat angles C4'-P-C4' energy: -44.004
flat angles P-C4'-P energy: -37.937
tors. eta vs tors. theta energy: -33.181
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -666.328056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.328056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.972959 (E_RNA)
where:
Base-Base interactions energy: -406.713
where: short stacking energy: -162.428
Base-Backbone interact. energy: -0.921
local terms energy: -259.338978
where:
bonds (distance) C4'-P energy: -58.778
bonds (distance) P-C4' energy: -61.105
flat angles C4'-P-C4' energy: -65.156
flat angles P-C4'-P energy: -30.764
tors. eta vs tors. theta energy: -43.536
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1084.628082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.628082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.676618 (E_RNA)
where:
Base-Base interactions energy: -747.740
where: short stacking energy: -319.353
Base-Backbone interact. energy: -2.749
local terms energy: -334.188503
where:
bonds (distance) C4'-P energy: -57.995
bonds (distance) P-C4' energy: -63.527
flat angles C4'-P-C4' energy: -74.211
flat angles P-C4'-P energy: -49.352
tors. eta vs tors. theta energy: -89.104
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1078.087400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.087400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.223571 (E_RNA)
where:
Base-Base interactions energy: -754.974
where: short stacking energy: -317.455
Base-Backbone interact. energy: -1.183
local terms energy: -323.067016
where:
bonds (distance) C4'-P energy: -58.003
bonds (distance) P-C4' energy: -63.219
flat angles C4'-P-C4' energy: -79.243
flat angles P-C4'-P energy: -44.269
tors. eta vs tors. theta energy: -78.332
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -988.227699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.227699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.666046 (E_RNA)
where:
Base-Base interactions energy: -682.990
where: short stacking energy: -310.346
Base-Backbone interact. energy: 0.423
local terms energy: -306.099899
where:
bonds (distance) C4'-P energy: -53.200
bonds (distance) P-C4' energy: -60.007
flat angles C4'-P-C4' energy: -67.479
flat angles P-C4'-P energy: -44.672
tors. eta vs tors. theta energy: -80.742
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -934.786368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.786368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.044028 (E_RNA)
where:
Base-Base interactions energy: -648.850
where: short stacking energy: -260.567
Base-Backbone interact. energy: -0.236
local terms energy: -285.958238
where:
bonds (distance) C4'-P energy: -56.184
bonds (distance) P-C4' energy: -61.127
flat angles C4'-P-C4' energy: -67.195
flat angles P-C4'-P energy: -43.576
tors. eta vs tors. theta energy: -57.876
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -841.393640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.393640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.016299 (E_RNA)
where:
Base-Base interactions energy: -580.512
where: short stacking energy: -257.186
Base-Backbone interact. energy: -0.120
local terms energy: -264.383631
where:
bonds (distance) C4'-P energy: -51.279
bonds (distance) P-C4' energy: -49.376
flat angles C4'-P-C4' energy: -65.123
flat angles P-C4'-P energy: -40.798
tors. eta vs tors. theta energy: -57.806
Dist. restrs. and SS energy: 3.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -832.916947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.916947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.343731 (E_RNA)
where:
Base-Base interactions energy: -573.197
where: short stacking energy: -258.729
Base-Backbone interact. energy: -0.957
local terms energy: -259.189822
where:
bonds (distance) C4'-P energy: -43.478
bonds (distance) P-C4' energy: -58.763
flat angles C4'-P-C4' energy: -59.681
flat angles P-C4'-P energy: -38.230
tors. eta vs tors. theta energy: -59.037
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -773.740487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.740487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.339428 (E_RNA)
where:
Base-Base interactions energy: -545.197
where: short stacking energy: -226.093
Base-Backbone interact. energy: -1.294
local terms energy: -227.848247
where:
bonds (distance) C4'-P energy: -50.029
bonds (distance) P-C4' energy: -51.827
flat angles C4'-P-C4' energy: -39.646
flat angles P-C4'-P energy: -39.046
tors. eta vs tors. theta energy: -47.301
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -698.268186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.268186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.713600 (E_RNA)
where:
Base-Base interactions energy: -461.507
where: short stacking energy: -190.789
Base-Backbone interact. energy: -0.188
local terms energy: -237.018816
where:
bonds (distance) C4'-P energy: -61.932
bonds (distance) P-C4' energy: -51.243
flat angles C4'-P-C4' energy: -59.300
flat angles P-C4'-P energy: -38.638
tors. eta vs tors. theta energy: -25.905
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -677.357500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.357500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.066340 (E_RNA)
where:
Base-Base interactions energy: -462.995
where: short stacking energy: -209.684
Base-Backbone interact. energy: 0.779
local terms energy: -215.850349
where:
bonds (distance) C4'-P energy: -39.835
bonds (distance) P-C4' energy: -68.288
flat angles C4'-P-C4' energy: -50.403
flat angles P-C4'-P energy: -26.028
tors. eta vs tors. theta energy: -31.296
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -671.958051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.958051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.684570 (E_RNA)
where:
Base-Base interactions energy: -437.808
where: short stacking energy: -187.705
Base-Backbone interact. energy: -1.091
local terms energy: -233.785430
where:
bonds (distance) C4'-P energy: -53.000
bonds (distance) P-C4' energy: -58.330
flat angles C4'-P-C4' energy: -61.753
flat angles P-C4'-P energy: -31.537
tors. eta vs tors. theta energy: -29.165
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1095.070275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.070275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.660446 (E_RNA)
where:
Base-Base interactions energy: -749.282
where: short stacking energy: -312.398
Base-Backbone interact. energy: -1.429
local terms energy: -344.949456
where:
bonds (distance) C4'-P energy: -60.287
bonds (distance) P-C4' energy: -70.141
flat angles C4'-P-C4' energy: -77.453
flat angles P-C4'-P energy: -50.568
tors. eta vs tors. theta energy: -86.500
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1059.797946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.797946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.773855 (E_RNA)
where:
Base-Base interactions energy: -731.797
where: short stacking energy: -303.553
Base-Backbone interact. energy: -3.135
local terms energy: -325.841716
where:
bonds (distance) C4'-P energy: -67.077
bonds (distance) P-C4' energy: -69.414
flat angles C4'-P-C4' energy: -68.264
flat angles P-C4'-P energy: -46.045
tors. eta vs tors. theta energy: -75.042
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -977.874083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.874083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.491182 (E_RNA)
where:
Base-Base interactions energy: -680.562
where: short stacking energy: -290.752
Base-Backbone interact. energy: -0.718
local terms energy: -299.211045
where:
bonds (distance) C4'-P energy: -65.248
bonds (distance) P-C4' energy: -59.186
flat angles C4'-P-C4' energy: -67.828
flat angles P-C4'-P energy: -38.848
tors. eta vs tors. theta energy: -68.101
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -937.204775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.204775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.310634 (E_RNA)
where:
Base-Base interactions energy: -650.856
where: short stacking energy: -262.275
Base-Backbone interact. energy: 0.391
local terms energy: -286.845421
where:
bonds (distance) C4'-P energy: -55.086
bonds (distance) P-C4' energy: -62.907
flat angles C4'-P-C4' energy: -61.911
flat angles P-C4'-P energy: -44.137
tors. eta vs tors. theta energy: -62.804
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -891.283057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.283057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.584852 (E_RNA)
where:
Base-Base interactions energy: -618.808
where: short stacking energy: -260.998
Base-Backbone interact. energy: -0.362
local terms energy: -272.414166
where:
bonds (distance) C4'-P energy: -49.274
bonds (distance) P-C4' energy: -57.659
flat angles C4'-P-C4' energy: -60.389
flat angles P-C4'-P energy: -41.044
tors. eta vs tors. theta energy: -64.048
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -826.820130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.820130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.833688 (E_RNA)
where:
Base-Base interactions energy: -570.646
where: short stacking energy: -241.824
Base-Backbone interact. energy: 0.345
local terms energy: -257.532520
where:
bonds (distance) C4'-P energy: -50.193
bonds (distance) P-C4' energy: -63.815
flat angles C4'-P-C4' energy: -57.479
flat angles P-C4'-P energy: -29.080
tors. eta vs tors. theta energy: -56.966
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -776.742339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.742339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.222844 (E_RNA)
where:
Base-Base interactions energy: -526.243
where: short stacking energy: -248.921
Base-Backbone interact. energy: -0.814
local terms energy: -250.165638
where:
bonds (distance) C4'-P energy: -49.874
bonds (distance) P-C4' energy: -66.154
flat angles C4'-P-C4' energy: -53.211
flat angles P-C4'-P energy: -28.660
tors. eta vs tors. theta energy: -52.265
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: 8, replica: 8
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -759.091269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.091269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.306476 (E_RNA)
where:
Base-Base interactions energy: -498.339
where: short stacking energy: -220.112
Base-Backbone interact. energy: -0.109
local terms energy: -260.858397
where:
bonds (distance) C4'-P energy: -61.598
bonds (distance) P-C4' energy: -56.757
flat angles C4'-P-C4' energy: -55.675
flat angles P-C4'-P energy: -41.185
tors. eta vs tors. theta energy: -45.643
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -707.600855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.600855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.660845 (E_RNA)
where:
Base-Base interactions energy: -493.631
where: short stacking energy: -201.554
Base-Backbone interact. energy: 4.815
local terms energy: -219.844534
where:
bonds (distance) C4'-P energy: -54.465
bonds (distance) P-C4' energy: -47.105
flat angles C4'-P-C4' energy: -55.243
flat angles P-C4'-P energy: -36.438
tors. eta vs tors. theta energy: -26.594
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -664.385279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.385279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.144361 (E_RNA)
where:
Base-Base interactions energy: -457.161
where: short stacking energy: -193.592
Base-Backbone interact. energy: -0.803
local terms energy: -207.180639
where:
bonds (distance) C4'-P energy: -46.630
bonds (distance) P-C4' energy: -44.596
flat angles C4'-P-C4' energy: -54.562
flat angles P-C4'-P energy: -29.479
tors. eta vs tors. theta energy: -31.914
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1099.154252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.154252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.557573 (E_RNA)
where:
Base-Base interactions energy: -767.375
where: short stacking energy: -319.838
Base-Backbone interact. energy: -2.955
local terms energy: -329.228039
where:
bonds (distance) C4'-P energy: -63.619
bonds (distance) P-C4' energy: -66.035
flat angles C4'-P-C4' energy: -67.481
flat angles P-C4'-P energy: -45.841
tors. eta vs tors. theta energy: -86.253
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1080.851677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.851677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.689854 (E_RNA)
where:
Base-Base interactions energy: -761.956
where: short stacking energy: -306.645
Base-Backbone interact. energy: -2.305
local terms energy: -317.428454
where:
bonds (distance) C4'-P energy: -59.718
bonds (distance) P-C4' energy: -68.871
flat angles C4'-P-C4' energy: -71.983
flat angles P-C4'-P energy: -42.946
tors. eta vs tors. theta energy: -73.911
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -990.173372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.173372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.279687 (E_RNA)
where:
Base-Base interactions energy: -671.547
where: short stacking energy: -282.218
Base-Backbone interact. energy: -0.929
local terms energy: -317.804031
where:
bonds (distance) C4'-P energy: -50.771
bonds (distance) P-C4' energy: -71.714
flat angles C4'-P-C4' energy: -68.012
flat angles P-C4'-P energy: -51.628
tors. eta vs tors. theta energy: -75.679
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -922.474749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.474749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.901409 (E_RNA)
where:
Base-Base interactions energy: -632.013
where: short stacking energy: -291.332
Base-Backbone interact. energy: 3.761
local terms energy: -295.649611
where:
bonds (distance) C4'-P energy: -52.168
bonds (distance) P-C4' energy: -66.191
flat angles C4'-P-C4' energy: -65.960
flat angles P-C4'-P energy: -40.408
tors. eta vs tors. theta energy: -70.923
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -910.165043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.165043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.482165 (E_RNA)
where:
Base-Base interactions energy: -624.506
where: short stacking energy: -255.649
Base-Backbone interact. energy: -1.033
local terms energy: -284.943094
where:
bonds (distance) C4'-P energy: -63.742
bonds (distance) P-C4' energy: -56.508
flat angles C4'-P-C4' energy: -60.365
flat angles P-C4'-P energy: -38.086
tors. eta vs tors. theta energy: -66.242
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -830.099329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.099329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.643542 (E_RNA)
where:
Base-Base interactions energy: -568.278
where: short stacking energy: -241.914
Base-Backbone interact. energy: 1.873
local terms energy: -264.238768
where:
bonds (distance) C4'-P energy: -58.508
bonds (distance) P-C4' energy: -60.281
flat angles C4'-P-C4' energy: -61.439
flat angles P-C4'-P energy: -31.015
tors. eta vs tors. theta energy: -52.996
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -779.864622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.864622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.262853 (E_RNA)
where:
Base-Base interactions energy: -515.222
where: short stacking energy: -216.331
Base-Backbone interact. energy: 1.093
local terms energy: -266.133953
where:
bonds (distance) C4'-P energy: -54.608
bonds (distance) P-C4' energy: -49.855
flat angles C4'-P-C4' energy: -61.514
flat angles P-C4'-P energy: -41.192
tors. eta vs tors. theta energy: -58.965
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -719.364770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.364770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.323581 (E_RNA)
where:
Base-Base interactions energy: -491.830
where: short stacking energy: -208.042
Base-Backbone interact. energy: -2.351
local terms energy: -226.142517
where:
bonds (distance) C4'-P energy: -46.312
bonds (distance) P-C4' energy: -67.228
flat angles C4'-P-C4' energy: -42.391
flat angles P-C4'-P energy: -28.408
tors. eta vs tors. theta energy: -41.804
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -715.753988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.753988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.586739 (E_RNA)
where:
Base-Base interactions energy: -488.453
where: short stacking energy: -200.472
Base-Backbone interact. energy: -1.571
local terms energy: -226.562087
where:
bonds (distance) C4'-P energy: -46.216
bonds (distance) P-C4' energy: -48.734
flat angles C4'-P-C4' energy: -42.093
flat angles P-C4'-P energy: -46.416
tors. eta vs tors. theta energy: -43.103
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -685.737574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.737574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.791801 (E_RNA)
where:
Base-Base interactions energy: -445.729
where: short stacking energy: -184.989
Base-Backbone interact. energy: 0.017
local terms energy: -241.080160
where:
bonds (distance) C4'-P energy: -62.894
bonds (distance) P-C4' energy: -58.130
flat angles C4'-P-C4' energy: -58.336
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -38.427
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1090.718824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.718824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.952279 (E_RNA)
where:
Base-Base interactions energy: -767.709
where: short stacking energy: -317.101
Base-Backbone interact. energy: 0.179
local terms energy: -324.422718
where:
bonds (distance) C4'-P energy: -62.228
bonds (distance) P-C4' energy: -67.800
flat angles C4'-P-C4' energy: -74.855
flat angles P-C4'-P energy: -43.255
tors. eta vs tors. theta energy: -76.285
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1085.191602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.191602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.077334 (E_RNA)
where:
Base-Base interactions energy: -753.929
where: short stacking energy: -331.113
Base-Backbone interact. energy: -1.950
local terms energy: -330.198183
where:
bonds (distance) C4'-P energy: -65.488
bonds (distance) P-C4' energy: -59.480
flat angles C4'-P-C4' energy: -62.640
flat angles P-C4'-P energy: -50.309
tors. eta vs tors. theta energy: -92.281
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -998.628808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.628808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.391559 (E_RNA)
where:
Base-Base interactions energy: -697.276
where: short stacking energy: -284.271
Base-Backbone interact. energy: -0.701
local terms energy: -301.414792
where:
bonds (distance) C4'-P energy: -51.347
bonds (distance) P-C4' energy: -69.968
flat angles C4'-P-C4' energy: -62.496
flat angles P-C4'-P energy: -50.325
tors. eta vs tors. theta energy: -67.279
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -910.751771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.751771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.234632 (E_RNA)
where:
Base-Base interactions energy: -610.445
where: short stacking energy: -278.923
Base-Backbone interact. energy: 0.115
local terms energy: -300.904603
where:
bonds (distance) C4'-P energy: -58.178
bonds (distance) P-C4' energy: -61.480
flat angles C4'-P-C4' energy: -73.763
flat angles P-C4'-P energy: -34.759
tors. eta vs tors. theta energy: -72.726
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -915.734173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.734173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.335040 (E_RNA)
where:
Base-Base interactions energy: -633.176
where: short stacking energy: -273.633
Base-Backbone interact. energy: -0.983
local terms energy: -282.176207
where:
bonds (distance) C4'-P energy: -56.663
bonds (distance) P-C4' energy: -50.728
flat angles C4'-P-C4' energy: -62.896
flat angles P-C4'-P energy: -46.815
tors. eta vs tors. theta energy: -65.074
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -839.838802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.838802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.435883 (E_RNA)
where:
Base-Base interactions energy: -569.532
where: short stacking energy: -248.793
Base-Backbone interact. energy: -0.128
local terms energy: -270.775907
where:
bonds (distance) C4'-P energy: -55.801
bonds (distance) P-C4' energy: -66.682
flat angles C4'-P-C4' energy: -55.078
flat angles P-C4'-P energy: -43.168
tors. eta vs tors. theta energy: -50.046
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -737.941837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.941837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.305247 (E_RNA)
where:
Base-Base interactions energy: -472.086
where: short stacking energy: -201.774
Base-Backbone interact. energy: -1.109
local terms energy: -265.110661
where:
bonds (distance) C4'-P energy: -57.667
bonds (distance) P-C4' energy: -55.928
flat angles C4'-P-C4' energy: -65.158
flat angles P-C4'-P energy: -45.207
tors. eta vs tors. theta energy: -41.151
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -735.508906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.508906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.518480 (E_RNA)
where:
Base-Base interactions energy: -489.206
where: short stacking energy: -215.986
Base-Backbone interact. energy: -0.265
local terms energy: -247.047441
where:
bonds (distance) C4'-P energy: -49.226
bonds (distance) P-C4' energy: -59.895
flat angles C4'-P-C4' energy: -56.705
flat angles P-C4'-P energy: -34.673
tors. eta vs tors. theta energy: -46.548
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -671.859883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.859883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.267973 (E_RNA)
where:
Base-Base interactions energy: -448.869
where: short stacking energy: -187.901
Base-Backbone interact. energy: -1.114
local terms energy: -222.284942
where:
bonds (distance) C4'-P energy: -39.323
bonds (distance) P-C4' energy: -69.790
flat angles C4'-P-C4' energy: -56.780
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -29.970
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -703.264327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.264327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.772492 (E_RNA)
where:
Base-Base interactions energy: -471.032
where: short stacking energy: -202.466
Base-Backbone interact. energy: -1.635
local terms energy: -231.106023
where:
bonds (distance) C4'-P energy: -50.084
bonds (distance) P-C4' energy: -49.327
flat angles C4'-P-C4' energy: -59.896
flat angles P-C4'-P energy: -32.134
tors. eta vs tors. theta energy: -39.665
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1088.898412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.898412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.766160 (E_RNA)
where:
Base-Base interactions energy: -756.292
where: short stacking energy: -322.523
Base-Backbone interact. energy: -1.038
local terms energy: -333.436455
where:
bonds (distance) C4'-P energy: -60.009
bonds (distance) P-C4' energy: -66.524
flat angles C4'-P-C4' energy: -74.308
flat angles P-C4'-P energy: -50.095
tors. eta vs tors. theta energy: -82.500
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1041.346765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.346765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.939533 (E_RNA)
where:
Base-Base interactions energy: -713.904
where: short stacking energy: -307.394
Base-Backbone interact. energy: -4.189
local terms energy: -323.846503
where:
bonds (distance) C4'-P energy: -65.152
bonds (distance) P-C4' energy: -59.506
flat angles C4'-P-C4' energy: -72.888
flat angles P-C4'-P energy: -45.961
tors. eta vs tors. theta energy: -80.340
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -991.088117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.088117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.359647 (E_RNA)
where:
Base-Base interactions energy: -678.132
where: short stacking energy: -275.337
Base-Backbone interact. energy: -4.359
local terms energy: -310.868672
where:
bonds (distance) C4'-P energy: -63.158
bonds (distance) P-C4' energy: -65.071
flat angles C4'-P-C4' energy: -65.298
flat angles P-C4'-P energy: -40.693
tors. eta vs tors. theta energy: -76.649
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -906.955375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.955375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.485881 (E_RNA)
where:
Base-Base interactions energy: -595.092
where: short stacking energy: -272.285
Base-Backbone interact. energy: 2.719
local terms energy: -315.113005
where:
bonds (distance) C4'-P energy: -70.547
bonds (distance) P-C4' energy: -57.770
flat angles C4'-P-C4' energy: -70.462
flat angles P-C4'-P energy: -46.878
tors. eta vs tors. theta energy: -69.455
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -880.187841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.187841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.500556 (E_RNA)
where:
Base-Base interactions energy: -589.469
where: short stacking energy: -257.529
Base-Backbone interact. energy: -1.715
local terms energy: -289.316896
where:
bonds (distance) C4'-P energy: -56.104
bonds (distance) P-C4' energy: -63.167
flat angles C4'-P-C4' energy: -66.223
flat angles P-C4'-P energy: -38.388
tors. eta vs tors. theta energy: -65.434
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -837.645898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.645898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.912127 (E_RNA)
where:
Base-Base interactions energy: -591.558
where: short stacking energy: -242.725
Base-Backbone interact. energy: 1.408
local terms energy: -247.762406
where:
bonds (distance) C4'-P energy: -56.862
bonds (distance) P-C4' energy: -49.654
flat angles C4'-P-C4' energy: -59.605
flat angles P-C4'-P energy: -32.567
tors. eta vs tors. theta energy: -49.073
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -778.457256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.457256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.786230 (E_RNA)
where:
Base-Base interactions energy: -517.166
where: short stacking energy: -221.795
Base-Backbone interact. energy: 0.644
local terms energy: -262.264404
where:
bonds (distance) C4'-P energy: -51.079
bonds (distance) P-C4' energy: -62.012
flat angles C4'-P-C4' energy: -58.786
flat angles P-C4'-P energy: -37.782
tors. eta vs tors. theta energy: -52.605
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -767.150054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.150054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.685586 (E_RNA)
where:
Base-Base interactions energy: -530.748
where: short stacking energy: -215.353
Base-Backbone interact. energy: -1.881
local terms energy: -235.056830
where:
bonds (distance) C4'-P energy: -32.537
bonds (distance) P-C4' energy: -58.144
flat angles C4'-P-C4' energy: -62.298
flat angles P-C4'-P energy: -34.294
tors. eta vs tors. theta energy: -47.785
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -674.129286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.129286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.717175 (E_RNA)
where:
Base-Base interactions energy: -466.953
where: short stacking energy: -206.750
Base-Backbone interact. energy: 1.926
local terms energy: -209.689871
where:
bonds (distance) C4'-P energy: -39.976
bonds (distance) P-C4' energy: -62.475
flat angles C4'-P-C4' energy: -51.616
flat angles P-C4'-P energy: -26.462
tors. eta vs tors. theta energy: -29.160
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -686.727572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.727572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.888459 (E_RNA)
where:
Base-Base interactions energy: -450.847
where: short stacking energy: -183.403
Base-Backbone interact. energy: -1.193
local terms energy: -235.848306
where:
bonds (distance) C4'-P energy: -49.581
bonds (distance) P-C4' energy: -58.134
flat angles C4'-P-C4' energy: -57.483
flat angles P-C4'-P energy: -34.671
tors. eta vs tors. theta energy: -35.980
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: 1, replica: 6
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1097.569037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.569037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.022370 (E_RNA)
where:
Base-Base interactions energy: -746.916
where: short stacking energy: -316.038
Base-Backbone interact. energy: -1.474
local terms energy: -349.632474
where:
bonds (distance) C4'-P energy: -66.235
bonds (distance) P-C4' energy: -67.527
flat angles C4'-P-C4' energy: -76.718
flat angles P-C4'-P energy: -50.676
tors. eta vs tors. theta energy: -88.477
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1048.959508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.959508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.427879 (E_RNA)
where:
Base-Base interactions energy: -724.951
where: short stacking energy: -312.617
Base-Backbone interact. energy: -0.788
local terms energy: -324.688427
where:
bonds (distance) C4'-P energy: -56.989
bonds (distance) P-C4' energy: -66.699
flat angles C4'-P-C4' energy: -72.901
flat angles P-C4'-P energy: -45.183
tors. eta vs tors. theta energy: -82.917
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -993.414877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.414877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.538510 (E_RNA)
where:
Base-Base interactions energy: -677.972
where: short stacking energy: -281.167
Base-Backbone interact. energy: -1.833
local terms energy: -316.733875
where:
bonds (distance) C4'-P energy: -60.330
bonds (distance) P-C4' energy: -64.026
flat angles C4'-P-C4' energy: -62.489
flat angles P-C4'-P energy: -47.927
tors. eta vs tors. theta energy: -81.962
Dist. restrs. and SS energy: 3.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -913.688703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.688703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.338130 (E_RNA)
where:
Base-Base interactions energy: -623.699
where: short stacking energy: -266.001
Base-Backbone interact. energy: 0.482
local terms energy: -291.120962
where:
bonds (distance) C4'-P energy: -62.422
bonds (distance) P-C4' energy: -61.621
flat angles C4'-P-C4' energy: -64.643
flat angles P-C4'-P energy: -36.333
tors. eta vs tors. theta energy: -66.102
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -856.258767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.258767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.129750 (E_RNA)
where:
Base-Base interactions energy: -598.136
where: short stacking energy: -249.431
Base-Backbone interact. energy: -2.086
local terms energy: -256.907530
where:
bonds (distance) C4'-P energy: -62.607
bonds (distance) P-C4' energy: -45.128
flat angles C4'-P-C4' energy: -61.464
flat angles P-C4'-P energy: -31.438
tors. eta vs tors. theta energy: -56.271
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -833.114257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.114257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.567321 (E_RNA)
where:
Base-Base interactions energy: -561.463
where: short stacking energy: -259.741
Base-Backbone interact. energy: -1.983
local terms energy: -270.121457
where:
bonds (distance) C4'-P energy: -46.601
bonds (distance) P-C4' energy: -56.799
flat angles C4'-P-C4' energy: -52.522
flat angles P-C4'-P energy: -43.185
tors. eta vs tors. theta energy: -71.014
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -756.693171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.693171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.487628 (E_RNA)
where:
Base-Base interactions energy: -504.320
where: short stacking energy: -243.217
Base-Backbone interact. energy: -0.737
local terms energy: -253.431391
where:
bonds (distance) C4'-P energy: -44.665
bonds (distance) P-C4' energy: -60.856
flat angles C4'-P-C4' energy: -55.123
flat angles P-C4'-P energy: -36.637
tors. eta vs tors. theta energy: -56.151
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -713.149395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.149395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.159259 (E_RNA)
where:
Base-Base interactions energy: -474.048
where: short stacking energy: -204.919
Base-Backbone interact. energy: -1.334
local terms energy: -238.777243
where:
bonds (distance) C4'-P energy: -57.629
bonds (distance) P-C4' energy: -46.128
flat angles C4'-P-C4' energy: -57.458
flat angles P-C4'-P energy: -35.812
tors. eta vs tors. theta energy: -41.749
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -690.588181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.588181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.338751 (E_RNA)
where:
Base-Base interactions energy: -451.643
where: short stacking energy: -190.720
Base-Backbone interact. energy: -1.790
local terms energy: -237.906181
where:
bonds (distance) C4'-P energy: -53.076
bonds (distance) P-C4' energy: -61.646
flat angles C4'-P-C4' energy: -51.018
flat angles P-C4'-P energy: -34.722
tors. eta vs tors. theta energy: -37.444
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -663.043464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.043464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.852726 (E_RNA)
where:
Base-Base interactions energy: -457.257
where: short stacking energy: -197.381
Base-Backbone interact. energy: -1.842
local terms energy: -204.754085
where:
bonds (distance) C4'-P energy: -45.542
bonds (distance) P-C4' energy: -41.145
flat angles C4'-P-C4' energy: -46.591
flat angles P-C4'-P energy: -37.916
tors. eta vs tors. theta energy: -33.559
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1116.420750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.420750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.364271 (E_RNA)
where:
Base-Base interactions energy: -780.208
where: short stacking energy: -314.874
Base-Backbone interact. energy: 0.080
local terms energy: -337.236531
where:
bonds (distance) C4'-P energy: -67.055
bonds (distance) P-C4' energy: -70.344
flat angles C4'-P-C4' energy: -66.849
flat angles P-C4'-P energy: -42.538
tors. eta vs tors. theta energy: -90.451
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1041.107451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.107451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.342129 (E_RNA)
where:
Base-Base interactions energy: -726.991
where: short stacking energy: -317.963
Base-Backbone interact. energy: -3.053
local terms energy: -311.297957
where:
bonds (distance) C4'-P energy: -55.163
bonds (distance) P-C4' energy: -61.526
flat angles C4'-P-C4' energy: -70.439
flat angles P-C4'-P energy: -37.732
tors. eta vs tors. theta energy: -86.439
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -990.263064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.263064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.013045 (E_RNA)
where:
Base-Base interactions energy: -702.656
where: short stacking energy: -306.514
Base-Backbone interact. energy: -1.928
local terms energy: -289.429277
where:
bonds (distance) C4'-P energy: -52.250
bonds (distance) P-C4' energy: -52.091
flat angles C4'-P-C4' energy: -70.699
flat angles P-C4'-P energy: -39.567
tors. eta vs tors. theta energy: -74.822
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: 4, replica: 1
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -896.479561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.479561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.769439 (E_RNA)
where:
Base-Base interactions energy: -607.169
where: short stacking energy: -244.575
Base-Backbone interact. energy: -1.743
local terms energy: -287.857272
where:
bonds (distance) C4'-P energy: -60.636
bonds (distance) P-C4' energy: -63.214
flat angles C4'-P-C4' energy: -63.090
flat angles P-C4'-P energy: -40.358
tors. eta vs tors. theta energy: -60.559
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -896.213597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.213597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.997723 (E_RNA)
where:
Base-Base interactions energy: -611.342
where: short stacking energy: -272.480
Base-Backbone interact. energy: -0.907
local terms energy: -284.748618
where:
bonds (distance) C4'-P energy: -54.537
bonds (distance) P-C4' energy: -67.603
flat angles C4'-P-C4' energy: -64.666
flat angles P-C4'-P energy: -34.133
tors. eta vs tors. theta energy: -63.810
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -875.857844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.857844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.154595 (E_RNA)
where:
Base-Base interactions energy: -592.020
where: short stacking energy: -235.649
Base-Backbone interact. energy: -0.994
local terms energy: -283.140732
where:
bonds (distance) C4'-P energy: -58.275
bonds (distance) P-C4' energy: -58.848
flat angles C4'-P-C4' energy: -58.458
flat angles P-C4'-P energy: -45.682
tors. eta vs tors. theta energy: -61.877
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -752.741939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.741939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.597877 (E_RNA)
where:
Base-Base interactions energy: -490.069
where: short stacking energy: -214.129
Base-Backbone interact. energy: -0.480
local terms energy: -263.048692
where:
bonds (distance) C4'-P energy: -64.213
bonds (distance) P-C4' energy: -57.298
flat angles C4'-P-C4' energy: -59.275
flat angles P-C4'-P energy: -32.605
tors. eta vs tors. theta energy: -49.659
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -735.217197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.217197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.033345 (E_RNA)
where:
Base-Base interactions energy: -495.364
where: short stacking energy: -197.873
Base-Backbone interact. energy: -0.100
local terms energy: -240.569161
where:
bonds (distance) C4'-P energy: -54.171
bonds (distance) P-C4' energy: -58.631
flat angles C4'-P-C4' energy: -57.270
flat angles P-C4'-P energy: -29.248
tors. eta vs tors. theta energy: -41.249
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -721.311223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.311223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.231263 (E_RNA)
where:
Base-Base interactions energy: -499.212
where: short stacking energy: -208.690
Base-Backbone interact. energy: -2.063
local terms energy: -222.956265
where:
bonds (distance) C4'-P energy: -48.984
bonds (distance) P-C4' energy: -53.690
flat angles C4'-P-C4' energy: -56.727
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -43.056
Dist. restrs. and SS energy: 2.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -663.615287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.615287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.999771 (E_RNA)
where:
Base-Base interactions energy: -446.584
where: short stacking energy: -186.780
Base-Backbone interact. energy: 4.272
local terms energy: -221.688092
where:
bonds (distance) C4'-P energy: -58.128
bonds (distance) P-C4' energy: -62.696
flat angles C4'-P-C4' energy: -39.031
flat angles P-C4'-P energy: -34.298
tors. eta vs tors. theta energy: -27.535
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1095.295591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.295591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.414871 (E_RNA)
where:
Base-Base interactions energy: -749.328
where: short stacking energy: -314.700
Base-Backbone interact. energy: -1.509
local terms energy: -345.577868
where:
bonds (distance) C4'-P energy: -75.513
bonds (distance) P-C4' energy: -76.799
flat angles C4'-P-C4' energy: -64.896
flat angles P-C4'-P energy: -45.548
tors. eta vs tors. theta energy: -82.821
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1055.306809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.306809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.739668 (E_RNA)
where:
Base-Base interactions energy: -760.269
where: short stacking energy: -310.893
Base-Backbone interact. energy: -0.288
local terms energy: -295.182571
where:
bonds (distance) C4'-P energy: -58.340
bonds (distance) P-C4' energy: -56.993
flat angles C4'-P-C4' energy: -61.039
flat angles P-C4'-P energy: -42.742
tors. eta vs tors. theta energy: -76.068
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -984.003440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.003440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.718747 (E_RNA)
where:
Base-Base interactions energy: -695.488
where: short stacking energy: -282.094
Base-Backbone interact. energy: -0.847
local terms energy: -288.383652
where:
bonds (distance) C4'-P energy: -55.935
bonds (distance) P-C4' energy: -57.120
flat angles C4'-P-C4' energy: -55.982
flat angles P-C4'-P energy: -47.463
tors. eta vs tors. theta energy: -71.884
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -927.879667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.879667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.736904 (E_RNA)
where:
Base-Base interactions energy: -647.626
where: short stacking energy: -303.393
Base-Backbone interact. energy: 2.849
local terms energy: -283.960267
where:
bonds (distance) C4'-P energy: -52.277
bonds (distance) P-C4' energy: -54.185
flat angles C4'-P-C4' energy: -58.244
flat angles P-C4'-P energy: -43.305
tors. eta vs tors. theta energy: -75.949
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -865.228157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.228157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.600758 (E_RNA)
where:
Base-Base interactions energy: -572.867
where: short stacking energy: -235.298
Base-Backbone interact. energy: -0.602
local terms energy: -292.131876
where:
bonds (distance) C4'-P energy: -55.922
bonds (distance) P-C4' energy: -60.264
flat angles C4'-P-C4' energy: -70.208
flat angles P-C4'-P energy: -42.997
tors. eta vs tors. theta energy: -62.741
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -839.913483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.913483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.585399 (E_RNA)
where:
Base-Base interactions energy: -589.370
where: short stacking energy: -245.806
Base-Backbone interact. energy: 5.297
local terms energy: -259.512767
where:
bonds (distance) C4'-P energy: -55.785
bonds (distance) P-C4' energy: -44.442
flat angles C4'-P-C4' energy: -59.093
flat angles P-C4'-P energy: -35.097
tors. eta vs tors. theta energy: -65.095
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: 7, replica: 2
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -727.550009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.550009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.479153 (E_RNA)
where:
Base-Base interactions energy: -499.836
where: short stacking energy: -229.815
Base-Backbone interact. energy: 1.549
local terms energy: -230.192086
where:
bonds (distance) C4'-P energy: -50.745
bonds (distance) P-C4' energy: -49.101
flat angles C4'-P-C4' energy: -50.499
flat angles P-C4'-P energy: -38.336
tors. eta vs tors. theta energy: -41.511
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -735.982966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.982966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.291473 (E_RNA)
where:
Base-Base interactions energy: -484.112
where: short stacking energy: -213.235
Base-Backbone interact. energy: -2.398
local terms energy: -249.782261
where:
bonds (distance) C4'-P energy: -59.818
bonds (distance) P-C4' energy: -57.304
flat angles C4'-P-C4' energy: -60.508
flat angles P-C4'-P energy: -27.999
tors. eta vs tors. theta energy: -44.153
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -700.000901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.000901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.871336 (E_RNA)
where:
Base-Base interactions energy: -462.522
where: short stacking energy: -205.222
Base-Backbone interact. energy: -2.617
local terms energy: -235.732215
where:
bonds (distance) C4'-P energy: -44.468
bonds (distance) P-C4' energy: -49.402
flat angles C4'-P-C4' energy: -70.104
flat angles P-C4'-P energy: -33.631
tors. eta vs tors. theta energy: -38.127
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -667.296316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.296316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.808808 (E_RNA)
where:
Base-Base interactions energy: -464.102
where: short stacking energy: -180.261
Base-Backbone interact. energy: 0.611
local terms energy: -204.318339
where:
bonds (distance) C4'-P energy: -40.945
bonds (distance) P-C4' energy: -57.173
flat angles C4'-P-C4' energy: -41.082
flat angles P-C4'-P energy: -30.652
tors. eta vs tors. theta energy: -34.467
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1086.122927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.122927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.956819 (E_RNA)
where:
Base-Base interactions energy: -764.853
where: short stacking energy: -312.927
Base-Backbone interact. energy: -1.220
local terms energy: -320.883465
where:
bonds (distance) C4'-P energy: -59.908
bonds (distance) P-C4' energy: -71.095
flat angles C4'-P-C4' energy: -67.491
flat angles P-C4'-P energy: -40.349
tors. eta vs tors. theta energy: -82.040
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1038.254921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.254921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.634378 (E_RNA)
where:
Base-Base interactions energy: -715.642
where: short stacking energy: -311.589
Base-Backbone interact. energy: 1.935
local terms energy: -324.926822
where:
bonds (distance) C4'-P energy: -67.739
bonds (distance) P-C4' energy: -62.232
flat angles C4'-P-C4' energy: -74.617
flat angles P-C4'-P energy: -42.056
tors. eta vs tors. theta energy: -78.283
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1001.251855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.251855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.361027 (E_RNA)
where:
Base-Base interactions energy: -701.932
where: short stacking energy: -303.689
Base-Backbone interact. energy: 0.276
local terms energy: -299.705580
where:
bonds (distance) C4'-P energy: -47.384
bonds (distance) P-C4' energy: -62.790
flat angles C4'-P-C4' energy: -72.311
flat angles P-C4'-P energy: -35.106
tors. eta vs tors. theta energy: -82.115
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -920.219093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.219093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.746805 (E_RNA)
where:
Base-Base interactions energy: -634.779
where: short stacking energy: -277.785
Base-Backbone interact. energy: -0.525
local terms energy: -285.442281
where:
bonds (distance) C4'-P energy: -52.607
bonds (distance) P-C4' energy: -58.449
flat angles C4'-P-C4' energy: -62.584
flat angles P-C4'-P energy: -42.749
tors. eta vs tors. theta energy: -69.053
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -866.966210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.966210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.575913 (E_RNA)
where:
Base-Base interactions energy: -599.043
where: short stacking energy: -248.175
Base-Backbone interact. energy: 0.144
local terms energy: -268.677478
where:
bonds (distance) C4'-P energy: -53.437
bonds (distance) P-C4' energy: -58.814
flat angles C4'-P-C4' energy: -56.088
flat angles P-C4'-P energy: -46.737
tors. eta vs tors. theta energy: -53.601
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -813.021519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.021519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.784791 (E_RNA)
where:
Base-Base interactions energy: -562.878
where: short stacking energy: -219.498
Base-Backbone interact. energy: -1.145
local terms energy: -249.761681
where:
bonds (distance) C4'-P energy: -62.260
bonds (distance) P-C4' energy: -55.624
flat angles C4'-P-C4' energy: -55.790
flat angles P-C4'-P energy: -38.016
tors. eta vs tors. theta energy: -38.072
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -720.856611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.856611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.159672 (E_RNA)
where:
Base-Base interactions energy: -464.796
where: short stacking energy: -204.034
Base-Backbone interact. energy: -1.855
local terms energy: -254.508064
where:
bonds (distance) C4'-P energy: -51.271
bonds (distance) P-C4' energy: -69.963
flat angles C4'-P-C4' energy: -54.822
flat angles P-C4'-P energy: -39.159
tors. eta vs tors. theta energy: -39.293
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -770.262910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.262910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.995041 (E_RNA)
where:
Base-Base interactions energy: -487.344
where: short stacking energy: -221.286
Base-Backbone interact. energy: -1.781
local terms energy: -281.869853
where:
bonds (distance) C4'-P energy: -60.895
bonds (distance) P-C4' energy: -54.483
flat angles C4'-P-C4' energy: -61.422
flat angles P-C4'-P energy: -43.231
tors. eta vs tors. theta energy: -61.839
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -709.025652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.025652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.526523 (E_RNA)
where:
Base-Base interactions energy: -481.263
where: short stacking energy: -211.688
Base-Backbone interact. energy: -1.832
local terms energy: -226.431496
where:
bonds (distance) C4'-P energy: -56.775
bonds (distance) P-C4' energy: -53.211
flat angles C4'-P-C4' energy: -55.358
flat angles P-C4'-P energy: -25.823
tors. eta vs tors. theta energy: -35.264
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -661.114840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.114840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.250161 (E_RNA)
where:
Base-Base interactions energy: -483.011
where: short stacking energy: -189.783
Base-Backbone interact. energy: 0.433
local terms energy: -179.672032
where:
bonds (distance) C4'-P energy: -45.670
bonds (distance) P-C4' energy: -48.095
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -28.665
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1090.383606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.383606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.340582 (E_RNA)
where:
Base-Base interactions energy: -774.915
where: short stacking energy: -326.046
Base-Backbone interact. energy: -1.725
local terms energy: -314.700672
where:
bonds (distance) C4'-P energy: -57.870
bonds (distance) P-C4' energy: -61.356
flat angles C4'-P-C4' energy: -75.161
flat angles P-C4'-P energy: -36.878
tors. eta vs tors. theta energy: -83.436
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1043.165062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.165062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.137511 (E_RNA)
where:
Base-Base interactions energy: -716.704
where: short stacking energy: -316.767
Base-Backbone interact. energy: -0.026
local terms energy: -328.407446
where:
bonds (distance) C4'-P energy: -61.845
bonds (distance) P-C4' energy: -55.072
flat angles C4'-P-C4' energy: -74.714
flat angles P-C4'-P energy: -44.254
tors. eta vs tors. theta energy: -92.523
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -993.914192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.914192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.130391 (E_RNA)
where:
Base-Base interactions energy: -697.872
where: short stacking energy: -303.877
Base-Backbone interact. energy: -1.238
local terms energy: -295.020249
where:
bonds (distance) C4'-P energy: -50.732
bonds (distance) P-C4' energy: -61.198
flat angles C4'-P-C4' energy: -66.085
flat angles P-C4'-P energy: -37.500
tors. eta vs tors. theta energy: -79.505
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -880.222486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.222486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.058865 (E_RNA)
where:
Base-Base interactions energy: -606.648
where: short stacking energy: -257.406
Base-Backbone interact. energy: -1.879
local terms energy: -274.532097
where:
bonds (distance) C4'-P energy: -60.134
bonds (distance) P-C4' energy: -46.017
flat angles C4'-P-C4' energy: -65.444
flat angles P-C4'-P energy: -44.324
tors. eta vs tors. theta energy: -58.612
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -875.247268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.247268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.420791 (E_RNA)
where:
Base-Base interactions energy: -603.402
where: short stacking energy: -259.206
Base-Backbone interact. energy: -1.928
local terms energy: -270.090766
where:
bonds (distance) C4'-P energy: -57.876
bonds (distance) P-C4' energy: -59.978
flat angles C4'-P-C4' energy: -53.266
flat angles P-C4'-P energy: -42.499
tors. eta vs tors. theta energy: -56.472
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -854.581731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.581731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.305050 (E_RNA)
where:
Base-Base interactions energy: -594.266
where: short stacking energy: -264.141
Base-Backbone interact. energy: -1.083
local terms energy: -259.956278
where:
bonds (distance) C4'-P energy: -43.042
bonds (distance) P-C4' energy: -60.270
flat angles C4'-P-C4' energy: -52.689
flat angles P-C4'-P energy: -41.374
tors. eta vs tors. theta energy: -62.581
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -810.533774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.533774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.091166 (E_RNA)
where:
Base-Base interactions energy: -526.343
where: short stacking energy: -232.696
Base-Backbone interact. energy: -1.098
local terms energy: -283.649822
where:
bonds (distance) C4'-P energy: -55.016
bonds (distance) P-C4' energy: -68.549
flat angles C4'-P-C4' energy: -61.683
flat angles P-C4'-P energy: -44.553
tors. eta vs tors. theta energy: -53.848
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -723.774511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.774511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.444705 (E_RNA)
where:
Base-Base interactions energy: -491.300
where: short stacking energy: -208.639
Base-Backbone interact. energy: 0.938
local terms energy: -237.082812
where:
bonds (distance) C4'-P energy: -47.721
bonds (distance) P-C4' energy: -61.290
flat angles C4'-P-C4' energy: -54.783
flat angles P-C4'-P energy: -34.573
tors. eta vs tors. theta energy: -38.716
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: 9, replica: 10
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -679.509389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.509389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.984039 (E_RNA)
where:
Base-Base interactions energy: -469.091
where: short stacking energy: -199.531
Base-Backbone interact. energy: 0.768
local terms energy: -211.660773
where:
bonds (distance) C4'-P energy: -48.780
bonds (distance) P-C4' energy: -52.152
flat angles C4'-P-C4' energy: -44.682
flat angles P-C4'-P energy: -37.067
tors. eta vs tors. theta energy: -28.980
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -649.916952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.916952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.008238 (E_RNA)
where:
Base-Base interactions energy: -441.493
where: short stacking energy: -186.427
Base-Backbone interact. energy: -2.056
local terms energy: -207.459099
where:
bonds (distance) C4'-P energy: -44.248
bonds (distance) P-C4' energy: -48.553
flat angles C4'-P-C4' energy: -47.021
flat angles P-C4'-P energy: -32.967
tors. eta vs tors. theta energy: -34.670
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1087.011558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.011558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.482055 (E_RNA)
where:
Base-Base interactions energy: -773.173
where: short stacking energy: -324.776
Base-Backbone interact. energy: 4.953
local terms energy: -319.261506
where:
bonds (distance) C4'-P energy: -51.454
bonds (distance) P-C4' energy: -68.838
flat angles C4'-P-C4' energy: -68.837
flat angles P-C4'-P energy: -50.192
tors. eta vs tors. theta energy: -79.941
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1026.893187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.893187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.161103 (E_RNA)
where:
Base-Base interactions energy: -702.438
where: short stacking energy: -302.152
Base-Backbone interact. energy: -1.504
local terms energy: -323.219299
where:
bonds (distance) C4'-P energy: -59.865
bonds (distance) P-C4' energy: -69.166
flat angles C4'-P-C4' energy: -66.403
flat angles P-C4'-P energy: -52.649
tors. eta vs tors. theta energy: -75.136
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1034.061082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.061082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.246997 (E_RNA)
where:
Base-Base interactions energy: -710.853
where: short stacking energy: -302.064
Base-Backbone interact. energy: 1.162
local terms energy: -324.555724
where:
bonds (distance) C4'-P energy: -56.703
bonds (distance) P-C4' energy: -64.638
flat angles C4'-P-C4' energy: -67.694
flat angles P-C4'-P energy: -45.314
tors. eta vs tors. theta energy: -90.207
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -934.374689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.374689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.508293 (E_RNA)
where:
Base-Base interactions energy: -629.086
where: short stacking energy: -273.987
Base-Backbone interact. energy: -1.720
local terms energy: -303.701840
where:
bonds (distance) C4'-P energy: -68.715
bonds (distance) P-C4' energy: -62.012
flat angles C4'-P-C4' energy: -67.104
flat angles P-C4'-P energy: -39.762
tors. eta vs tors. theta energy: -66.109
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -843.055002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.055002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.349416 (E_RNA)
where:
Base-Base interactions energy: -579.075
where: short stacking energy: -264.374
Base-Backbone interact. energy: 0.413
local terms energy: -264.688092
where:
bonds (distance) C4'-P energy: -53.316
bonds (distance) P-C4' energy: -47.573
flat angles C4'-P-C4' energy: -62.996
flat angles P-C4'-P energy: -41.618
tors. eta vs tors. theta energy: -59.185
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -834.952719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.952719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.461353 (E_RNA)
where:
Base-Base interactions energy: -571.259
where: short stacking energy: -247.166
Base-Backbone interact. energy: -1.670
local terms energy: -262.532929
where:
bonds (distance) C4'-P energy: -52.792
bonds (distance) P-C4' energy: -52.971
flat angles C4'-P-C4' energy: -64.212
flat angles P-C4'-P energy: -36.064
tors. eta vs tors. theta energy: -56.494
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -793.206866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.206866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.842537 (E_RNA)
where:
Base-Base interactions energy: -550.355
where: short stacking energy: -257.485
Base-Backbone interact. energy: -0.166
local terms energy: -243.320839
where:
bonds (distance) C4'-P energy: -41.073
bonds (distance) P-C4' energy: -43.731
flat angles C4'-P-C4' energy: -58.807
flat angles P-C4'-P energy: -45.656
tors. eta vs tors. theta energy: -54.054
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -734.205378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.205378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.633197 (E_RNA)
where:
Base-Base interactions energy: -486.293
where: short stacking energy: -214.258
Base-Backbone interact. energy: 1.013
local terms energy: -249.352514
where:
bonds (distance) C4'-P energy: -47.321
bonds (distance) P-C4' energy: -70.477
flat angles C4'-P-C4' energy: -55.914
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -49.470
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -680.140931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.140931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.961911 (E_RNA)
where:
Base-Base interactions energy: -443.786
where: short stacking energy: -191.347
Base-Backbone interact. energy: -1.504
local terms energy: -235.672622
where:
bonds (distance) C4'-P energy: -47.326
bonds (distance) P-C4' energy: -64.589
flat angles C4'-P-C4' energy: -54.298
flat angles P-C4'-P energy: -32.284
tors. eta vs tors. theta energy: -37.176
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -654.006729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.006729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.850628 (E_RNA)
where:
Base-Base interactions energy: -427.479
where: short stacking energy: -186.917
Base-Backbone interact. energy: -1.616
local terms energy: -225.755326
where:
bonds (distance) C4'-P energy: -56.073
bonds (distance) P-C4' energy: -56.930
flat angles C4'-P-C4' energy: -49.496
flat angles P-C4'-P energy: -37.272
tors. eta vs tors. theta energy: -25.985
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1093.428578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.428578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.282297 (E_RNA)
where:
Base-Base interactions energy: -765.260
where: short stacking energy: -325.576
Base-Backbone interact. energy: -1.704
local terms energy: -327.318316
where:
bonds (distance) C4'-P energy: -67.597
bonds (distance) P-C4' energy: -69.555
flat angles C4'-P-C4' energy: -64.214
flat angles P-C4'-P energy: -41.461
tors. eta vs tors. theta energy: -84.492
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1038.303203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.303203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.523807 (E_RNA)
where:
Base-Base interactions energy: -713.087
where: short stacking energy: -298.772
Base-Backbone interact. energy: -1.598
local terms energy: -323.838797
where:
bonds (distance) C4'-P energy: -62.378
bonds (distance) P-C4' energy: -68.032
flat angles C4'-P-C4' energy: -65.407
flat angles P-C4'-P energy: -44.203
tors. eta vs tors. theta energy: -83.819
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1045.753039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.753039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.065628 (E_RNA)
where:
Base-Base interactions energy: -723.605
where: short stacking energy: -318.022
Base-Backbone interact. energy: -3.716
local terms energy: -318.744071
where:
bonds (distance) C4'-P energy: -60.381
bonds (distance) P-C4' energy: -58.038
flat angles C4'-P-C4' energy: -66.590
flat angles P-C4'-P energy: -44.449
tors. eta vs tors. theta energy: -89.286
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -924.150590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.150590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.653155 (E_RNA)
where:
Base-Base interactions energy: -636.122
where: short stacking energy: -269.146
Base-Backbone interact. energy: -0.796
local terms energy: -288.735970
where:
bonds (distance) C4'-P energy: -62.372
bonds (distance) P-C4' energy: -64.185
flat angles C4'-P-C4' energy: -59.857
flat angles P-C4'-P energy: -41.057
tors. eta vs tors. theta energy: -61.265
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -841.368990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.368990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.673673 (E_RNA)
where:
Base-Base interactions energy: -558.231
where: short stacking energy: -245.081
Base-Backbone interact. energy: 1.864
local terms energy: -285.306490
where:
bonds (distance) C4'-P energy: -48.681
bonds (distance) P-C4' energy: -62.655
flat angles C4'-P-C4' energy: -62.997
flat angles P-C4'-P energy: -47.900
tors. eta vs tors. theta energy: -63.074
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -827.438641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.438641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.074993 (E_RNA)
where:
Base-Base interactions energy: -565.095
where: short stacking energy: -242.240
Base-Backbone interact. energy: 0.170
local terms energy: -269.149930
where:
bonds (distance) C4'-P energy: -54.199
bonds (distance) P-C4' energy: -61.023
flat angles C4'-P-C4' energy: -58.929
flat angles P-C4'-P energy: -36.623
tors. eta vs tors. theta energy: -58.376
Dist. restrs. and SS energy: 6.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -743.154971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.154971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.629166 (E_RNA)
where:
Base-Base interactions energy: -509.573
where: short stacking energy: -214.294
Base-Backbone interact. energy: -0.812
local terms energy: -233.243435
where:
bonds (distance) C4'-P energy: -49.154
bonds (distance) P-C4' energy: -51.123
flat angles C4'-P-C4' energy: -48.981
flat angles P-C4'-P energy: -39.233
tors. eta vs tors. theta energy: -44.752
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -714.824725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.824725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.945734 (E_RNA)
where:
Base-Base interactions energy: -484.920
where: short stacking energy: -202.253
Base-Backbone interact. energy: -1.108
local terms energy: -229.917283
where:
bonds (distance) C4'-P energy: -50.788
bonds (distance) P-C4' energy: -45.450
flat angles C4'-P-C4' energy: -63.786
flat angles P-C4'-P energy: -33.801
tors. eta vs tors. theta energy: -36.091
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -647.249569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.249569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.928058 (E_RNA)
where:
Base-Base interactions energy: -434.394
where: short stacking energy: -164.464
Base-Backbone interact. energy: -2.321
local terms energy: -211.212897
where:
bonds (distance) C4'-P energy: -46.230
bonds (distance) P-C4' energy: -58.107
flat angles C4'-P-C4' energy: -54.599
flat angles P-C4'-P energy: -34.358
tors. eta vs tors. theta energy: -17.920
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -636.644396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.644396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.025683 (E_RNA)
where:
Base-Base interactions energy: -419.164
where: short stacking energy: -184.973
Base-Backbone interact. energy: -0.850
local terms energy: -218.011691
where:
bonds (distance) C4'-P energy: -53.750
bonds (distance) P-C4' energy: -52.522
flat angles C4'-P-C4' energy: -60.977
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -25.159
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1082.659584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.659584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.830277 (E_RNA)
where:
Base-Base interactions energy: -769.210
where: short stacking energy: -308.512
Base-Backbone interact. energy: -3.120
local terms energy: -311.500205
where:
bonds (distance) C4'-P energy: -53.201
bonds (distance) P-C4' energy: -66.253
flat angles C4'-P-C4' energy: -65.336
flat angles P-C4'-P energy: -51.653
tors. eta vs tors. theta energy: -75.058
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1052.049747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.049747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.150225 (E_RNA)
where:
Base-Base interactions energy: -724.685
where: short stacking energy: -313.072
Base-Backbone interact. energy: -2.926
local terms energy: -324.538725
where:
bonds (distance) C4'-P energy: -62.485
bonds (distance) P-C4' energy: -62.452
flat angles C4'-P-C4' energy: -73.499
flat angles P-C4'-P energy: -45.422
tors. eta vs tors. theta energy: -80.681
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -969.670342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.670342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.752977 (E_RNA)
where:
Base-Base interactions energy: -679.717
where: short stacking energy: -270.574
Base-Backbone interact. energy: -0.472
local terms energy: -289.563990
where:
bonds (distance) C4'-P energy: -56.945
bonds (distance) P-C4' energy: -58.550
flat angles C4'-P-C4' energy: -67.569
flat angles P-C4'-P energy: -41.314
tors. eta vs tors. theta energy: -65.186
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -933.857721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.857721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.968690 (E_RNA)
where:
Base-Base interactions energy: -648.377
where: short stacking energy: -261.206
Base-Backbone interact. energy: -1.390
local terms energy: -284.201473
where:
bonds (distance) C4'-P energy: -52.418
bonds (distance) P-C4' energy: -58.631
flat angles C4'-P-C4' energy: -59.277
flat angles P-C4'-P energy: -47.648
tors. eta vs tors. theta energy: -66.227
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -854.491113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.491113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.639057 (E_RNA)
where:
Base-Base interactions energy: -574.572
where: short stacking energy: -235.447
Base-Backbone interact. energy: -0.467
local terms energy: -280.600366
where:
bonds (distance) C4'-P energy: -57.436
bonds (distance) P-C4' energy: -58.406
flat angles C4'-P-C4' energy: -68.738
flat angles P-C4'-P energy: -37.249
tors. eta vs tors. theta energy: -58.771
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -794.918035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.918035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.684963 (E_RNA)
where:
Base-Base interactions energy: -532.004
where: short stacking energy: -213.320
Base-Backbone interact. energy: -1.517
local terms energy: -267.163084
where:
bonds (distance) C4'-P energy: -61.700
bonds (distance) P-C4' energy: -58.064
flat angles C4'-P-C4' energy: -60.595
flat angles P-C4'-P energy: -40.989
tors. eta vs tors. theta energy: -45.815
Dist. restrs. and SS energy: 5.767 (S_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: 167
Temperature: 1.200000
Total energy: -740.471884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.471884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.764822 (E_RNA)
where:
Base-Base interactions energy: -507.540
where: short stacking energy: -235.120
Base-Backbone interact. energy: -0.925
local terms energy: -233.299353
where:
bonds (distance) C4'-P energy: -60.799
bonds (distance) P-C4' energy: -55.950
flat angles C4'-P-C4' energy: -44.512
flat angles P-C4'-P energy: -32.310
tors. eta vs tors. theta energy: -39.728
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -729.410910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.410910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.550911 (E_RNA)
where:
Base-Base interactions energy: -489.301
where: short stacking energy: -217.263
Base-Backbone interact. energy: 5.985
local terms energy: -246.234903
where:
bonds (distance) C4'-P energy: -41.503
bonds (distance) P-C4' energy: -60.636
flat angles C4'-P-C4' energy: -68.801
flat angles P-C4'-P energy: -37.850
tors. eta vs tors. theta energy: -37.446
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -710.076949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.076949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.756988 (E_RNA)
where:
Base-Base interactions energy: -465.238
where: short stacking energy: -204.029
Base-Backbone interact. energy: -1.405
local terms energy: -244.114134
where:
bonds (distance) C4'-P energy: -45.500
bonds (distance) P-C4' energy: -57.189
flat angles C4'-P-C4' energy: -66.457
flat angles P-C4'-P energy: -32.836
tors. eta vs tors. theta energy: -42.132
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -668.188903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.188903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.684095 (E_RNA)
where:
Base-Base interactions energy: -434.547
where: short stacking energy: -186.656
Base-Backbone interact. energy: -1.274
local terms energy: -233.863428
where:
bonds (distance) C4'-P energy: -41.594
bonds (distance) P-C4' energy: -49.951
flat angles C4'-P-C4' energy: -55.343
flat angles P-C4'-P energy: -35.731
tors. eta vs tors. theta energy: -51.244
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1082.538617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.538617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.334964 (E_RNA)
where:
Base-Base interactions energy: -758.957
where: short stacking energy: -301.199
Base-Backbone interact. energy: -2.474
local terms energy: -321.904274
where:
bonds (distance) C4'-P energy: -60.277
bonds (distance) P-C4' energy: -70.928
flat angles C4'-P-C4' energy: -66.713
flat angles P-C4'-P energy: -45.634
tors. eta vs tors. theta energy: -78.352
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1033.499281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.499281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.953971 (E_RNA)
where:
Base-Base interactions energy: -712.753
where: short stacking energy: -332.348
Base-Backbone interact. energy: -2.948
local terms energy: -318.252648
where:
bonds (distance) C4'-P energy: -54.434
bonds (distance) P-C4' energy: -65.636
flat angles C4'-P-C4' energy: -67.844
flat angles P-C4'-P energy: -49.538
tors. eta vs tors. theta energy: -80.801
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -980.665732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.665732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.633235 (E_RNA)
where:
Base-Base interactions energy: -686.551
where: short stacking energy: -275.308
Base-Backbone interact. energy: -1.024
local terms energy: -297.058734
where:
bonds (distance) C4'-P energy: -60.936
bonds (distance) P-C4' energy: -62.084
flat angles C4'-P-C4' energy: -68.606
flat angles P-C4'-P energy: -39.074
tors. eta vs tors. theta energy: -66.359
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: 4, replica: 9
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -942.437651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.437651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.639020 (E_RNA)
where:
Base-Base interactions energy: -637.509
where: short stacking energy: -271.378
Base-Backbone interact. energy: -0.247
local terms energy: -304.882391
where:
bonds (distance) C4'-P energy: -58.943
bonds (distance) P-C4' energy: -67.538
flat angles C4'-P-C4' energy: -69.354
flat angles P-C4'-P energy: -38.413
tors. eta vs tors. theta energy: -70.634
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -838.637167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.637167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.954984 (E_RNA)
where:
Base-Base interactions energy: -552.733
where: short stacking energy: -257.327
Base-Backbone interact. energy: -1.807
local terms energy: -289.415279
where:
bonds (distance) C4'-P energy: -57.065
bonds (distance) P-C4' energy: -65.807
flat angles C4'-P-C4' energy: -67.364
flat angles P-C4'-P energy: -42.102
tors. eta vs tors. theta energy: -57.077
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: 6, replica: 7
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -833.060899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.060899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.048794 (E_RNA)
where:
Base-Base interactions energy: -572.488
where: short stacking energy: -235.366
Base-Backbone interact. energy: -1.138
local terms energy: -262.422093
where:
bonds (distance) C4'-P energy: -56.263
bonds (distance) P-C4' energy: -63.074
flat angles C4'-P-C4' energy: -64.107
flat angles P-C4'-P energy: -26.304
tors. eta vs tors. theta energy: -52.674
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -740.739435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.739435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.265891 (E_RNA)
where:
Base-Base interactions energy: -484.397
where: short stacking energy: -231.039
Base-Backbone interact. energy: 0.465
local terms energy: -257.334066
where:
bonds (distance) C4'-P energy: -54.982
bonds (distance) P-C4' energy: -58.987
flat angles C4'-P-C4' energy: -58.179
flat angles P-C4'-P energy: -36.663
tors. eta vs tors. theta energy: -48.524
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -719.497557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.497557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.116558 (E_RNA)
where:
Base-Base interactions energy: -483.878
where: short stacking energy: -203.432
Base-Backbone interact. energy: 4.324
local terms energy: -240.563098
where:
bonds (distance) C4'-P energy: -48.118
bonds (distance) P-C4' energy: -49.711
flat angles C4'-P-C4' energy: -64.022
flat angles P-C4'-P energy: -35.902
tors. eta vs tors. theta energy: -42.810
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -707.481630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.481630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.324208 (E_RNA)
where:
Base-Base interactions energy: -476.199
where: short stacking energy: -197.309
Base-Backbone interact. energy: -1.478
local terms energy: -230.647695
where:
bonds (distance) C4'-P energy: -55.753
bonds (distance) P-C4' energy: -42.310
flat angles C4'-P-C4' energy: -63.390
flat angles P-C4'-P energy: -30.280
tors. eta vs tors. theta energy: -38.915
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -656.737081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.737081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.394941 (E_RNA)
where:
Base-Base interactions energy: -446.761
where: short stacking energy: -194.526
Base-Backbone interact. energy: 0.572
local terms energy: -212.206015
where:
bonds (distance) C4'-P energy: -42.682
bonds (distance) P-C4' energy: -52.477
flat angles C4'-P-C4' energy: -53.812
flat angles P-C4'-P energy: -28.130
tors. eta vs tors. theta energy: -35.106
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: 1, replica: 6
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1075.905643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.905643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.616333 (E_RNA)
where:
Base-Base interactions energy: -781.583
where: short stacking energy: -319.921
Base-Backbone interact. energy: -2.836
local terms energy: -292.197695
where:
bonds (distance) C4'-P energy: -58.660
bonds (distance) P-C4' energy: -66.087
flat angles C4'-P-C4' energy: -62.748
flat angles P-C4'-P energy: -30.550
tors. eta vs tors. theta energy: -74.153
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1068.999374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.999374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.127633 (E_RNA)
where:
Base-Base interactions energy: -758.338
where: short stacking energy: -335.250
Base-Backbone interact. energy: -2.568
local terms energy: -308.221057
where:
bonds (distance) C4'-P energy: -54.181
bonds (distance) P-C4' energy: -52.349
flat angles C4'-P-C4' energy: -76.333
flat angles P-C4'-P energy: -36.564
tors. eta vs tors. theta energy: -88.795
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -969.804581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.804581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.444447 (E_RNA)
where:
Base-Base interactions energy: -678.448
where: short stacking energy: -301.679
Base-Backbone interact. energy: -2.602
local terms energy: -291.394580
where:
bonds (distance) C4'-P energy: -63.228
bonds (distance) P-C4' energy: -49.633
flat angles C4'-P-C4' energy: -69.719
flat angles P-C4'-P energy: -32.386
tors. eta vs tors. theta energy: -76.429
Dist. restrs. and SS energy: 2.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -942.333036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.333036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.591625 (E_RNA)
where:
Base-Base interactions energy: -649.325
where: short stacking energy: -266.324
Base-Backbone interact. energy: 0.946
local terms energy: -294.212596
where:
bonds (distance) C4'-P energy: -65.074
bonds (distance) P-C4' energy: -61.999
flat angles C4'-P-C4' energy: -59.607
flat angles P-C4'-P energy: -39.820
tors. eta vs tors. theta energy: -67.712
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -861.967926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.967926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.877005 (E_RNA)
where:
Base-Base interactions energy: -582.688
where: short stacking energy: -262.453
Base-Backbone interact. energy: 1.986
local terms energy: -287.174207
where:
bonds (distance) C4'-P energy: -52.136
bonds (distance) P-C4' energy: -61.978
flat angles C4'-P-C4' energy: -63.894
flat angles P-C4'-P energy: -42.160
tors. eta vs tors. theta energy: -67.007
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: 6, replica: 4
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -823.581545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.581545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.085944 (E_RNA)
where:
Base-Base interactions energy: -549.241
where: short stacking energy: -235.738
Base-Backbone interact. energy: 0.189
local terms energy: -275.034193
where:
bonds (distance) C4'-P energy: -59.728
bonds (distance) P-C4' energy: -58.995
flat angles C4'-P-C4' energy: -59.889
flat angles P-C4'-P energy: -48.220
tors. eta vs tors. theta energy: -48.202
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -787.437193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.437193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.707394 (E_RNA)
where:
Base-Base interactions energy: -542.629
where: short stacking energy: -209.747
Base-Backbone interact. energy: -2.256
local terms energy: -244.821509
where:
bonds (distance) C4'-P energy: -39.881
bonds (distance) P-C4' energy: -61.424
flat angles C4'-P-C4' energy: -66.393
flat angles P-C4'-P energy: -33.055
tors. eta vs tors. theta energy: -44.068
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -700.740565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.740565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.212457 (E_RNA)
where:
Base-Base interactions energy: -458.412
where: short stacking energy: -197.447
Base-Backbone interact. energy: 0.025
local terms energy: -242.825695
where:
bonds (distance) C4'-P energy: -65.245
bonds (distance) P-C4' energy: -52.199
flat angles C4'-P-C4' energy: -55.352
flat angles P-C4'-P energy: -34.097
tors. eta vs tors. theta energy: -35.934
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -683.472079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.472079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.014130 (E_RNA)
where:
Base-Base interactions energy: -457.811
where: short stacking energy: -199.777
Base-Backbone interact. energy: 2.640
local terms energy: -228.842675
where:
bonds (distance) C4'-P energy: -57.990
bonds (distance) P-C4' energy: -44.192
flat angles C4'-P-C4' energy: -52.243
flat angles P-C4'-P energy: -30.022
tors. eta vs tors. theta energy: -44.396
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -650.881783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.881783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.382958 (E_RNA)
where:
Base-Base interactions energy: -438.248
where: short stacking energy: -196.779
Base-Backbone interact. energy: -1.346
local terms energy: -212.788269
where:
bonds (distance) C4'-P energy: -48.498
bonds (distance) P-C4' energy: -49.824
flat angles C4'-P-C4' energy: -60.210
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -32.305
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1082.521312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.521312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.859474 (E_RNA)
where:
Base-Base interactions energy: -744.005
where: short stacking energy: -306.929
Base-Backbone interact. energy: -2.523
local terms energy: -336.331550
where:
bonds (distance) C4'-P energy: -74.788
bonds (distance) P-C4' energy: -66.260
flat angles C4'-P-C4' energy: -67.171
flat angles P-C4'-P energy: -47.423
tors. eta vs tors. theta energy: -80.689
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1053.244782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.244782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.105038 (E_RNA)
where:
Base-Base interactions energy: -744.774
where: short stacking energy: -307.337
Base-Backbone interact. energy: 4.285
local terms energy: -313.616376
where:
bonds (distance) C4'-P energy: -58.779
bonds (distance) P-C4' energy: -59.601
flat angles C4'-P-C4' energy: -69.887
flat angles P-C4'-P energy: -49.645
tors. eta vs tors. theta energy: -75.705
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -986.374977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.374977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.514545 (E_RNA)
where:
Base-Base interactions energy: -682.480
where: short stacking energy: -303.450
Base-Backbone interact. energy: 1.001
local terms energy: -305.035069
where:
bonds (distance) C4'-P energy: -56.458
bonds (distance) P-C4' energy: -68.212
flat angles C4'-P-C4' energy: -64.189
flat angles P-C4'-P energy: -35.499
tors. eta vs tors. theta energy: -80.677
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -931.399775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.399775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.092186 (E_RNA)
where:
Base-Base interactions energy: -658.690
where: short stacking energy: -275.179
Base-Backbone interact. energy: -0.128
local terms energy: -273.273865
where:
bonds (distance) C4'-P energy: -50.863
bonds (distance) P-C4' energy: -59.485
flat angles C4'-P-C4' energy: -58.300
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -68.459
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -867.472887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.472887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.307334 (E_RNA)
where:
Base-Base interactions energy: -600.549
where: short stacking energy: -246.728
Base-Backbone interact. energy: -2.756
local terms energy: -268.002474
where:
bonds (distance) C4'-P energy: -47.066
bonds (distance) P-C4' energy: -64.537
flat angles C4'-P-C4' energy: -70.372
flat angles P-C4'-P energy: -30.130
tors. eta vs tors. theta energy: -55.897
Dist. restrs. and SS energy: 3.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -830.219055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.219055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.617481 (E_RNA)
where:
Base-Base interactions energy: -559.345
where: short stacking energy: -260.193
Base-Backbone interact. energy: 0.067
local terms energy: -271.339575
where:
bonds (distance) C4'-P energy: -54.937
bonds (distance) P-C4' energy: -57.797
flat angles C4'-P-C4' energy: -54.748
flat angles P-C4'-P energy: -36.370
tors. eta vs tors. theta energy: -67.487
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -797.204000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.204000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.012754 (E_RNA)
where:
Base-Base interactions energy: -538.065
where: short stacking energy: -220.162
Base-Backbone interact. energy: -1.466
local terms energy: -258.481307
where:
bonds (distance) C4'-P energy: -55.927
bonds (distance) P-C4' energy: -63.494
flat angles C4'-P-C4' energy: -61.055
flat angles P-C4'-P energy: -34.754
tors. eta vs tors. theta energy: -43.252
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -688.817163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.817163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.228611 (E_RNA)
where:
Base-Base interactions energy: -452.309
where: short stacking energy: -189.629
Base-Backbone interact. energy: 0.185
local terms energy: -237.104850
where:
bonds (distance) C4'-P energy: -61.161
bonds (distance) P-C4' energy: -50.751
flat angles C4'-P-C4' energy: -47.524
flat angles P-C4'-P energy: -38.311
tors. eta vs tors. theta energy: -39.358
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -692.334494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.334494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.842253 (E_RNA)
where:
Base-Base interactions energy: -465.641
where: short stacking energy: -206.439
Base-Backbone interact. energy: -0.240
local terms energy: -226.961098
where:
bonds (distance) C4'-P energy: -51.461
bonds (distance) P-C4' energy: -52.625
flat angles C4'-P-C4' energy: -51.746
flat angles P-C4'-P energy: -34.222
tors. eta vs tors. theta energy: -36.907
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -670.425225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.425225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.822225 (E_RNA)
where:
Base-Base interactions energy: -458.098
where: short stacking energy: -180.101
Base-Backbone interact. energy: 1.170
local terms energy: -213.894408
where:
bonds (distance) C4'-P energy: -50.869
bonds (distance) P-C4' energy: -55.807
flat angles C4'-P-C4' energy: -46.666
flat angles P-C4'-P energy: -29.717
tors. eta vs tors. theta energy: -30.834
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: 1, replica: 5
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1050.633117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.633117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.928480 (E_RNA)
where:
Base-Base interactions energy: -732.147
where: short stacking energy: -312.154
Base-Backbone interact. energy: 6.012
local terms energy: -324.792846
where:
bonds (distance) C4'-P energy: -60.803
bonds (distance) P-C4' energy: -67.471
flat angles C4'-P-C4' energy: -68.487
flat angles P-C4'-P energy: -45.738
tors. eta vs tors. theta energy: -82.294
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1067.983352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.983352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.379297 (E_RNA)
where:
Base-Base interactions energy: -760.727
where: short stacking energy: -301.806
Base-Backbone interact. energy: 0.742
local terms energy: -308.394297
where:
bonds (distance) C4'-P energy: -59.114
bonds (distance) P-C4' energy: -55.330
flat angles C4'-P-C4' energy: -68.508
flat angles P-C4'-P energy: -51.650
tors. eta vs tors. theta energy: -73.792
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -997.912080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.912080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.109593 (E_RNA)
where:
Base-Base interactions energy: -698.010
where: short stacking energy: -302.493
Base-Backbone interact. energy: -0.798
local terms energy: -299.301382
where:
bonds (distance) C4'-P energy: -52.483
bonds (distance) P-C4' energy: -53.166
flat angles C4'-P-C4' energy: -71.549
flat angles P-C4'-P energy: -43.479
tors. eta vs tors. theta energy: -78.624
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -944.740915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.740915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.453973 (E_RNA)
where:
Base-Base interactions energy: -665.216
where: short stacking energy: -281.696
Base-Backbone interact. energy: -0.525
local terms energy: -282.712943
where:
bonds (distance) C4'-P energy: -55.129
bonds (distance) P-C4' energy: -60.544
flat angles C4'-P-C4' energy: -55.252
flat angles P-C4'-P energy: -43.616
tors. eta vs tors. theta energy: -68.171
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -912.452279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.452279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.556106 (E_RNA)
where:
Base-Base interactions energy: -633.372
where: short stacking energy: -254.295
Base-Backbone interact. energy: -1.704
local terms energy: -281.480127
where:
bonds (distance) C4'-P energy: -57.444
bonds (distance) P-C4' energy: -49.665
flat angles C4'-P-C4' energy: -74.921
flat angles P-C4'-P energy: -33.701
tors. eta vs tors. theta energy: -65.750
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: 6, replica: 4
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -834.250672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.250672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.881582 (E_RNA)
where:
Base-Base interactions energy: -563.028
where: short stacking energy: -235.185
Base-Backbone interact. energy: -1.058
local terms energy: -270.795196
where:
bonds (distance) C4'-P energy: -58.057
bonds (distance) P-C4' energy: -54.135
flat angles C4'-P-C4' energy: -59.609
flat angles P-C4'-P energy: -40.636
tors. eta vs tors. theta energy: -58.358
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -781.686967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.686967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.501820 (E_RNA)
where:
Base-Base interactions energy: -536.345
where: short stacking energy: -215.803
Base-Backbone interact. energy: 0.674
local terms energy: -246.830384
where:
bonds (distance) C4'-P energy: -51.339
bonds (distance) P-C4' energy: -62.079
flat angles C4'-P-C4' energy: -55.398
flat angles P-C4'-P energy: -27.441
tors. eta vs tors. theta energy: -50.573
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -736.558676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.558676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.191998 (E_RNA)
where:
Base-Base interactions energy: -481.861
where: short stacking energy: -205.529
Base-Backbone interact. energy: -2.192
local terms energy: -254.138442
where:
bonds (distance) C4'-P energy: -53.520
bonds (distance) P-C4' energy: -56.962
flat angles C4'-P-C4' energy: -61.508
flat angles P-C4'-P energy: -35.999
tors. eta vs tors. theta energy: -46.150
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -674.133872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.133872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.886446 (E_RNA)
where:
Base-Base interactions energy: -452.618
where: short stacking energy: -192.109
Base-Backbone interact. energy: -0.186
local terms energy: -222.081867
where:
bonds (distance) C4'-P energy: -60.281
bonds (distance) P-C4' energy: -47.053
flat angles C4'-P-C4' energy: -53.368
flat angles P-C4'-P energy: -33.023
tors. eta vs tors. theta energy: -28.356
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -699.398533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.398533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.274751 (E_RNA)
where:
Base-Base interactions energy: -478.162
where: short stacking energy: -184.005
Base-Backbone interact. energy: 10.901
local terms energy: -233.013225
where:
bonds (distance) C4'-P energy: -58.539
bonds (distance) P-C4' energy: -55.205
flat angles C4'-P-C4' energy: -54.502
flat angles P-C4'-P energy: -35.044
tors. eta vs tors. theta energy: -29.723
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1082.503650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.503650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.297727 (E_RNA)
where:
Base-Base interactions energy: -761.766
where: short stacking energy: -317.658
Base-Backbone interact. energy: -0.026
local terms energy: -321.506553
where:
bonds (distance) C4'-P energy: -63.508
bonds (distance) P-C4' energy: -63.209
flat angles C4'-P-C4' energy: -74.384
flat angles P-C4'-P energy: -43.934
tors. eta vs tors. theta energy: -76.470
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1034.607115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.607115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.856896 (E_RNA)
where:
Base-Base interactions energy: -721.462
where: short stacking energy: -294.134
Base-Backbone interact. energy: 0.239
local terms energy: -313.634028
where:
bonds (distance) C4'-P energy: -64.021
bonds (distance) P-C4' energy: -70.650
flat angles C4'-P-C4' energy: -66.834
flat angles P-C4'-P energy: -37.406
tors. eta vs tors. theta energy: -74.723
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -967.858111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.858111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.223829 (E_RNA)
where:
Base-Base interactions energy: -680.289
where: short stacking energy: -301.949
Base-Backbone interact. energy: -0.180
local terms energy: -290.754796
where:
bonds (distance) C4'-P energy: -65.412
bonds (distance) P-C4' energy: -43.864
flat angles C4'-P-C4' energy: -66.723
flat angles P-C4'-P energy: -42.291
tors. eta vs tors. theta energy: -72.464
Dist. restrs. and SS energy: 3.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -980.886625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.886625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.218360 (E_RNA)
where:
Base-Base interactions energy: -675.928
where: short stacking energy: -279.562
Base-Backbone interact. energy: -0.768
local terms energy: -304.521582
where:
bonds (distance) C4'-P energy: -57.042
bonds (distance) P-C4' energy: -61.102
flat angles C4'-P-C4' energy: -72.772
flat angles P-C4'-P energy: -45.042
tors. eta vs tors. theta energy: -68.564
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -861.078152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.078152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.289381 (E_RNA)
where:
Base-Base interactions energy: -603.233
where: short stacking energy: -269.814
Base-Backbone interact. energy: 0.719
local terms energy: -262.775386
where:
bonds (distance) C4'-P energy: -55.163
bonds (distance) P-C4' energy: -47.254
flat angles C4'-P-C4' energy: -66.982
flat angles P-C4'-P energy: -34.411
tors. eta vs tors. theta energy: -58.965
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: 6, replica: 4
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -830.031447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.031447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.397120 (E_RNA)
where:
Base-Base interactions energy: -561.450
where: short stacking energy: -251.917
Base-Backbone interact. energy: 0.435
local terms energy: -269.381738
where:
bonds (distance) C4'-P energy: -46.087
bonds (distance) P-C4' energy: -51.057
flat angles C4'-P-C4' energy: -63.574
flat angles P-C4'-P energy: -43.929
tors. eta vs tors. theta energy: -64.735
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -755.908969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.908969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.554486 (E_RNA)
where:
Base-Base interactions energy: -491.632
where: short stacking energy: -212.777
Base-Backbone interact. energy: -0.536
local terms energy: -264.386789
where:
bonds (distance) C4'-P energy: -57.177
bonds (distance) P-C4' energy: -59.786
flat angles C4'-P-C4' energy: -59.285
flat angles P-C4'-P energy: -38.401
tors. eta vs tors. theta energy: -49.737
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -705.808919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.808919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.209953 (E_RNA)
where:
Base-Base interactions energy: -487.883
where: short stacking energy: -210.800
Base-Backbone interact. energy: 2.757
local terms energy: -221.084166
where:
bonds (distance) C4'-P energy: -56.298
bonds (distance) P-C4' energy: -50.103
flat angles C4'-P-C4' energy: -46.632
flat angles P-C4'-P energy: -33.475
tors. eta vs tors. theta energy: -34.575
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -721.181445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.181445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.812909 (E_RNA)
where:
Base-Base interactions energy: -488.148
where: short stacking energy: -211.630
Base-Backbone interact. energy: -0.917
local terms energy: -232.748380
where:
bonds (distance) C4'-P energy: -51.453
bonds (distance) P-C4' energy: -58.090
flat angles C4'-P-C4' energy: -63.886
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -33.682
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -662.646239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.646239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.766889 (E_RNA)
where:
Base-Base interactions energy: -444.615
where: short stacking energy: -203.228
Base-Backbone interact. energy: 1.748
local terms energy: -220.899550
where:
bonds (distance) C4'-P energy: -48.180
bonds (distance) P-C4' energy: -44.589
flat angles C4'-P-C4' energy: -53.311
flat angles P-C4'-P energy: -34.465
tors. eta vs tors. theta energy: -40.355
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1068.699527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.699527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.546082 (E_RNA)
where:
Base-Base interactions energy: -758.475
where: short stacking energy: -313.675
Base-Backbone interact. energy: -0.072
local terms energy: -310.999436
where:
bonds (distance) C4'-P energy: -55.531
bonds (distance) P-C4' energy: -62.154
flat angles C4'-P-C4' energy: -68.403
flat angles P-C4'-P energy: -43.661
tors. eta vs tors. theta energy: -81.250
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1058.349835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.349835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.451676 (E_RNA)
where:
Base-Base interactions energy: -711.179
where: short stacking energy: -304.467
Base-Backbone interact. energy: -1.021
local terms energy: -346.251673
where:
bonds (distance) C4'-P energy: -68.441
bonds (distance) P-C4' energy: -68.400
flat angles C4'-P-C4' energy: -76.468
flat angles P-C4'-P energy: -41.965
tors. eta vs tors. theta energy: -90.979
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -970.723568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.723568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.187928 (E_RNA)
where:
Base-Base interactions energy: -669.542
where: short stacking energy: -296.990
Base-Backbone interact. energy: -1.174
local terms energy: -300.472534
where:
bonds (distance) C4'-P energy: -48.983
bonds (distance) P-C4' energy: -63.574
flat angles C4'-P-C4' energy: -67.747
flat angles P-C4'-P energy: -48.501
tors. eta vs tors. theta energy: -71.668
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -977.437920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.437920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.751931 (E_RNA)
where:
Base-Base interactions energy: -665.469
where: short stacking energy: -288.654
Base-Backbone interact. energy: -0.827
local terms energy: -311.455768
where:
bonds (distance) C4'-P energy: -54.079
bonds (distance) P-C4' energy: -66.099
flat angles C4'-P-C4' energy: -67.813
flat angles P-C4'-P energy: -43.525
tors. eta vs tors. theta energy: -79.939
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -878.470906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.470906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.243405 (E_RNA)
where:
Base-Base interactions energy: -595.653
where: short stacking energy: -246.032
Base-Backbone interact. energy: -1.426
local terms energy: -282.165323
where:
bonds (distance) C4'-P energy: -61.211
bonds (distance) P-C4' energy: -56.376
flat angles C4'-P-C4' energy: -68.526
flat angles P-C4'-P energy: -42.394
tors. eta vs tors. theta energy: -53.659
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -827.569618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.569618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.125650 (E_RNA)
where:
Base-Base interactions energy: -573.981
where: short stacking energy: -246.342
Base-Backbone interact. energy: -1.118
local terms energy: -253.027471
where:
bonds (distance) C4'-P energy: -47.053
bonds (distance) P-C4' energy: -57.127
flat angles C4'-P-C4' energy: -59.367
flat angles P-C4'-P energy: -28.853
tors. eta vs tors. theta energy: -60.628
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -719.200615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.200615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.825811 (E_RNA)
where:
Base-Base interactions energy: -478.856
where: short stacking energy: -204.445
Base-Backbone interact. energy: -0.768
local terms energy: -240.202463
where:
bonds (distance) C4'-P energy: -59.542
bonds (distance) P-C4' energy: -59.618
flat angles C4'-P-C4' energy: -44.609
flat angles P-C4'-P energy: -40.944
tors. eta vs tors. theta energy: -35.489
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -705.758611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.758611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.911909 (E_RNA)
where:
Base-Base interactions energy: -466.502
where: short stacking energy: -213.094
Base-Backbone interact. energy: -2.286
local terms energy: -238.123147
where:
bonds (distance) C4'-P energy: -55.236
bonds (distance) P-C4' energy: -53.535
flat angles C4'-P-C4' energy: -57.438
flat angles P-C4'-P energy: -35.546
tors. eta vs tors. theta energy: -36.369
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -742.432860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.432860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.019744 (E_RNA)
where:
Base-Base interactions energy: -507.331
where: short stacking energy: -206.372
Base-Backbone interact. energy: 1.652
local terms energy: -237.340117
where:
bonds (distance) C4'-P energy: -46.041
bonds (distance) P-C4' energy: -63.842
flat angles C4'-P-C4' energy: -54.961
flat angles P-C4'-P energy: -38.909
tors. eta vs tors. theta energy: -33.587
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: 2
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -663.719171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.719171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.506705 (E_RNA)
where:
Base-Base interactions energy: -457.362
where: short stacking energy: -191.859
Base-Backbone interact. energy: 4.670
local terms energy: -211.815483
where:
bonds (distance) C4'-P energy: -45.424
bonds (distance) P-C4' energy: -53.565
flat angles C4'-P-C4' energy: -54.307
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -34.283
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1086.998895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.998895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.326161 (E_RNA)
where:
Base-Base interactions energy: -767.232
where: short stacking energy: -345.686
Base-Backbone interact. energy: 0.956
local terms energy: -321.050147
where:
bonds (distance) C4'-P energy: -65.269
bonds (distance) P-C4' energy: -56.721
flat angles C4'-P-C4' energy: -76.109
flat angles P-C4'-P energy: -35.747
tors. eta vs tors. theta energy: -87.204
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1075.668691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.668691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.210827 (E_RNA)
where:
Base-Base interactions energy: -767.470
where: short stacking energy: -327.507
Base-Backbone interact. energy: -2.390
local terms energy: -306.350408
where:
bonds (distance) C4'-P energy: -63.936
bonds (distance) P-C4' energy: -62.760
flat angles C4'-P-C4' energy: -64.205
flat angles P-C4'-P energy: -45.013
tors. eta vs tors. theta energy: -70.437
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -973.406388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.406388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.729133 (E_RNA)
where:
Base-Base interactions energy: -666.142
where: short stacking energy: -270.346
Base-Backbone interact. energy: 1.162
local terms energy: -308.749618
where:
bonds (distance) C4'-P energy: -65.568
bonds (distance) P-C4' energy: -68.093
flat angles C4'-P-C4' energy: -62.514
flat angles P-C4'-P energy: -47.420
tors. eta vs tors. theta energy: -65.154
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -947.634638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.634638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.800024 (E_RNA)
where:
Base-Base interactions energy: -645.458
where: short stacking energy: -265.528
Base-Backbone interact. energy: -0.905
local terms energy: -301.437332
where:
bonds (distance) C4'-P energy: -47.961
bonds (distance) P-C4' energy: -69.543
flat angles C4'-P-C4' energy: -66.908
flat angles P-C4'-P energy: -41.811
tors. eta vs tors. theta energy: -75.214
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -901.401879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.401879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.589922 (E_RNA)
where:
Base-Base interactions energy: -610.236
where: short stacking energy: -281.651
Base-Backbone interact. energy: -2.508
local terms energy: -288.845603
where:
bonds (distance) C4'-P energy: -57.597
bonds (distance) P-C4' energy: -60.764
flat angles C4'-P-C4' energy: -66.493
flat angles P-C4'-P energy: -33.502
tors. eta vs tors. theta energy: -70.490
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -834.382914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.382914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.299541 (E_RNA)
where:
Base-Base interactions energy: -572.844
where: short stacking energy: -228.325
Base-Backbone interact. energy: -1.068
local terms energy: -261.387840
where:
bonds (distance) C4'-P energy: -64.220
bonds (distance) P-C4' energy: -51.860
flat angles C4'-P-C4' energy: -64.924
flat angles P-C4'-P energy: -26.929
tors. eta vs tors. theta energy: -53.454
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -743.227473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.227473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.905190 (E_RNA)
where:
Base-Base interactions energy: -494.673
where: short stacking energy: -223.043
Base-Backbone interact. energy: -1.923
local terms energy: -247.308511
where:
bonds (distance) C4'-P energy: -45.498
bonds (distance) P-C4' energy: -58.321
flat angles C4'-P-C4' energy: -54.607
flat angles P-C4'-P energy: -40.882
tors. eta vs tors. theta energy: -48.000
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -697.080420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.080420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.492640 (E_RNA)
where:
Base-Base interactions energy: -458.584
where: short stacking energy: -192.617
Base-Backbone interact. energy: -0.819
local terms energy: -238.089841
where:
bonds (distance) C4'-P energy: -45.686
bonds (distance) P-C4' energy: -56.562
flat angles C4'-P-C4' energy: -61.894
flat angles P-C4'-P energy: -43.085
tors. eta vs tors. theta energy: -30.863
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -708.339184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.339184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.500393 (E_RNA)
where:
Base-Base interactions energy: -486.087
where: short stacking energy: -204.633
Base-Backbone interact. energy: -0.395
local terms energy: -223.018994
where:
bonds (distance) C4'-P energy: -50.270
bonds (distance) P-C4' energy: -53.653
flat angles C4'-P-C4' energy: -48.726
flat angles P-C4'-P energy: -37.186
tors. eta vs tors. theta energy: -33.184
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: 10, replica: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -654.040924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.040924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.001761 (E_RNA)
where:
Base-Base interactions energy: -445.669
where: short stacking energy: -199.622
Base-Backbone interact. energy: -1.893
local terms energy: -207.439752
where:
bonds (distance) C4'-P energy: -45.847
bonds (distance) P-C4' energy: -59.245
flat angles C4'-P-C4' energy: -45.730
flat angles P-C4'-P energy: -26.134
tors. eta vs tors. theta energy: -30.484
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1080.637904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.637904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.951210 (E_RNA)
where:
Base-Base interactions energy: -749.689
where: short stacking energy: -304.985
Base-Backbone interact. energy: -2.511
local terms energy: -328.750983
where:
bonds (distance) C4'-P energy: -65.827
bonds (distance) P-C4' energy: -65.634
flat angles C4'-P-C4' energy: -71.521
flat angles P-C4'-P energy: -47.401
tors. eta vs tors. theta energy: -78.367
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1015.099873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.099873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.349111 (E_RNA)
where:
Base-Base interactions energy: -704.869
where: short stacking energy: -285.212
Base-Backbone interact. energy: -1.108
local terms energy: -309.372807
where:
bonds (distance) C4'-P energy: -65.174
bonds (distance) P-C4' energy: -61.337
flat angles C4'-P-C4' energy: -69.066
flat angles P-C4'-P energy: -47.819
tors. eta vs tors. theta energy: -65.976
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1034.420809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.420809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.406452 (E_RNA)
where:
Base-Base interactions energy: -718.330
where: short stacking energy: -295.474
Base-Backbone interact. energy: -3.172
local terms energy: -313.904516
where:
bonds (distance) C4'-P energy: -60.305
bonds (distance) P-C4' energy: -55.502
flat angles C4'-P-C4' energy: -72.267
flat angles P-C4'-P energy: -47.398
tors. eta vs tors. theta energy: -78.433
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -928.268771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.268771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.716368 (E_RNA)
where:
Base-Base interactions energy: -638.393
where: short stacking energy: -279.155
Base-Backbone interact. energy: -3.700
local terms energy: -286.623387
where:
bonds (distance) C4'-P energy: -58.609
bonds (distance) P-C4' energy: -60.452
flat angles C4'-P-C4' energy: -57.838
flat angles P-C4'-P energy: -38.223
tors. eta vs tors. theta energy: -71.501
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -894.550258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.550258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.721789 (E_RNA)
where:
Base-Base interactions energy: -608.894
where: short stacking energy: -274.071
Base-Backbone interact. energy: -0.059
local terms energy: -285.768872
where:
bonds (distance) C4'-P energy: -44.065
bonds (distance) P-C4' energy: -59.777
flat angles C4'-P-C4' energy: -70.397
flat angles P-C4'-P energy: -43.807
tors. eta vs tors. theta energy: -67.722
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -822.175308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.175308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.282886 (E_RNA)
where:
Base-Base interactions energy: -560.791
where: short stacking energy: -251.383
Base-Backbone interact. energy: -3.689
local terms energy: -257.802927
where:
bonds (distance) C4'-P energy: -54.920
bonds (distance) P-C4' energy: -55.826
flat angles C4'-P-C4' energy: -58.077
flat angles P-C4'-P energy: -32.822
tors. eta vs tors. theta energy: -56.159
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -745.726178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.726178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.853737 (E_RNA)
where:
Base-Base interactions energy: -515.744
where: short stacking energy: -230.238
Base-Backbone interact. energy: -1.155
local terms energy: -229.954645
where:
bonds (distance) C4'-P energy: -48.457
bonds (distance) P-C4' energy: -53.245
flat angles C4'-P-C4' energy: -53.919
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -54.323
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -739.706387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.706387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.899463 (E_RNA)
where:
Base-Base interactions energy: -510.620
where: short stacking energy: -209.993
Base-Backbone interact. energy: -0.673
local terms energy: -228.605927
where:
bonds (distance) C4'-P energy: -56.129
bonds (distance) P-C4' energy: -60.158
flat angles C4'-P-C4' energy: -51.788
flat angles P-C4'-P energy: -34.383
tors. eta vs tors. theta energy: -26.148
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -701.372726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.372726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.007194 (E_RNA)
where:
Base-Base interactions energy: -492.948
where: short stacking energy: -213.186
Base-Backbone interact. energy: 3.806
local terms energy: -212.865120
where:
bonds (distance) C4'-P energy: -34.596
bonds (distance) P-C4' energy: -53.168
flat angles C4'-P-C4' energy: -52.044
flat angles P-C4'-P energy: -27.400
tors. eta vs tors. theta energy: -45.656
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -630.487676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.487676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.271964 (E_RNA)
where:
Base-Base interactions energy: -430.977
where: short stacking energy: -189.545
Base-Backbone interact. energy: -2.961
local terms energy: -199.333942
where:
bonds (distance) C4'-P energy: -41.941
bonds (distance) P-C4' energy: -62.324
flat angles C4'-P-C4' energy: -38.831
flat angles P-C4'-P energy: -33.138
tors. eta vs tors. theta energy: -23.100
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: 1, replica: 5
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1070.833123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.833123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.949738 (E_RNA)
where:
Base-Base interactions energy: -738.841
where: short stacking energy: -331.818
Base-Backbone interact. energy: -1.471
local terms energy: -330.637722
where:
bonds (distance) C4'-P energy: -66.013
bonds (distance) P-C4' energy: -60.429
flat angles C4'-P-C4' energy: -70.384
flat angles P-C4'-P energy: -45.512
tors. eta vs tors. theta energy: -88.298
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1021.679212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.679212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.088825 (E_RNA)
where:
Base-Base interactions energy: -728.927
where: short stacking energy: -308.095
Base-Backbone interact. energy: 0.027
local terms energy: -293.188870
where:
bonds (distance) C4'-P energy: -54.120
bonds (distance) P-C4' energy: -56.291
flat angles C4'-P-C4' energy: -73.885
flat angles P-C4'-P energy: -34.789
tors. eta vs tors. theta energy: -74.103
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1019.058061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.058061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.839373 (E_RNA)
where:
Base-Base interactions energy: -730.806
where: short stacking energy: -291.625
Base-Backbone interact. energy: -1.384
local terms energy: -287.649033
where:
bonds (distance) C4'-P energy: -55.409
bonds (distance) P-C4' energy: -54.991
flat angles C4'-P-C4' energy: -69.700
flat angles P-C4'-P energy: -36.337
tors. eta vs tors. theta energy: -71.212
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -943.852552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.852552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.090512 (E_RNA)
where:
Base-Base interactions energy: -646.047
where: short stacking energy: -281.750
Base-Backbone interact. energy: -0.338
local terms energy: -297.705392
where:
bonds (distance) C4'-P energy: -54.669
bonds (distance) P-C4' energy: -64.846
flat angles C4'-P-C4' energy: -68.173
flat angles P-C4'-P energy: -43.090
tors. eta vs tors. theta energy: -66.927
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -868.158729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.158729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.637747 (E_RNA)
where:
Base-Base interactions energy: -589.179
where: short stacking energy: -248.203
Base-Backbone interact. energy: -0.293
local terms energy: -280.166206
where:
bonds (distance) C4'-P energy: -61.746
bonds (distance) P-C4' energy: -49.691
flat angles C4'-P-C4' energy: -65.240
flat angles P-C4'-P energy: -44.811
tors. eta vs tors. theta energy: -58.678
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -837.608563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.608563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.785630 (E_RNA)
where:
Base-Base interactions energy: -565.438
where: short stacking energy: -231.935
Base-Backbone interact. energy: -1.506
local terms energy: -270.842009
where:
bonds (distance) C4'-P energy: -50.768
bonds (distance) P-C4' energy: -59.051
flat angles C4'-P-C4' energy: -59.396
flat angles P-C4'-P energy: -44.671
tors. eta vs tors. theta energy: -56.956
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -767.442145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.442145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.874487 (E_RNA)
where:
Base-Base interactions energy: -527.359
where: short stacking energy: -227.186
Base-Backbone interact. energy: 1.032
local terms energy: -244.547153
where:
bonds (distance) C4'-P energy: -48.309
bonds (distance) P-C4' energy: -58.030
flat angles C4'-P-C4' energy: -55.723
flat angles P-C4'-P energy: -31.520
tors. eta vs tors. theta energy: -50.964
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -733.707233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.707233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.142620 (E_RNA)
where:
Base-Base interactions energy: -498.710
where: short stacking energy: -229.430
Base-Backbone interact. energy: -1.141
local terms energy: -234.290921
where:
bonds (distance) C4'-P energy: -44.481
bonds (distance) P-C4' energy: -49.164
flat angles C4'-P-C4' energy: -50.851
flat angles P-C4'-P energy: -38.582
tors. eta vs tors. theta energy: -51.212
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -693.265006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.265006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.486320 (E_RNA)
where:
Base-Base interactions energy: -459.423
where: short stacking energy: -201.589
Base-Backbone interact. energy: -0.539
local terms energy: -234.524853
where:
bonds (distance) C4'-P energy: -44.008
bonds (distance) P-C4' energy: -56.279
flat angles C4'-P-C4' energy: -53.881
flat angles P-C4'-P energy: -39.297
tors. eta vs tors. theta energy: -41.061
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -678.282921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.282921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.836001 (E_RNA)
where:
Base-Base interactions energy: -455.461
where: short stacking energy: -191.613
Base-Backbone interact. energy: -1.963
local terms energy: -221.411121
where:
bonds (distance) C4'-P energy: -59.092
bonds (distance) P-C4' energy: -50.039
flat angles C4'-P-C4' energy: -53.803
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -31.849
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1060.981499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.981499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.656948 (E_RNA)
where:
Base-Base interactions energy: -712.838
where: short stacking energy: -303.020
Base-Backbone interact. energy: -3.470
local terms energy: -345.349040
where:
bonds (distance) C4'-P energy: -69.165
bonds (distance) P-C4' energy: -72.201
flat angles C4'-P-C4' energy: -68.259
flat angles P-C4'-P energy: -57.075
tors. eta vs tors. theta energy: -78.649
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1060.524057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.524057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.160764 (E_RNA)
where:
Base-Base interactions energy: -758.405
where: short stacking energy: -312.439
Base-Backbone interact. energy: 7.828
local terms energy: -310.584083
where:
bonds (distance) C4'-P energy: -57.547
bonds (distance) P-C4' energy: -57.087
flat angles C4'-P-C4' energy: -66.377
flat angles P-C4'-P energy: -50.224
tors. eta vs tors. theta energy: -79.350
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1004.366909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.366909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.799441 (E_RNA)
where:
Base-Base interactions energy: -686.080
where: short stacking energy: -300.118
Base-Backbone interact. energy: 0.188
local terms energy: -318.907032
where:
bonds (distance) C4'-P energy: -63.689
bonds (distance) P-C4' energy: -64.242
flat angles C4'-P-C4' energy: -69.105
flat angles P-C4'-P energy: -41.098
tors. eta vs tors. theta energy: -80.773
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -969.149576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.149576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.717033 (E_RNA)
where:
Base-Base interactions energy: -682.024
where: short stacking energy: -293.992
Base-Backbone interact. energy: -0.261
local terms energy: -287.432111
where:
bonds (distance) C4'-P energy: -49.337
bonds (distance) P-C4' energy: -56.961
flat angles C4'-P-C4' energy: -61.842
flat angles P-C4'-P energy: -40.944
tors. eta vs tors. theta energy: -78.348
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -902.469778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.469778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.250163 (E_RNA)
where:
Base-Base interactions energy: -616.034
where: short stacking energy: -273.790
Base-Backbone interact. energy: -1.928
local terms energy: -288.287949
where:
bonds (distance) C4'-P energy: -56.171
bonds (distance) P-C4' energy: -57.148
flat angles C4'-P-C4' energy: -64.211
flat angles P-C4'-P energy: -44.721
tors. eta vs tors. theta energy: -66.036
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: 6, replica: 1
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -859.126813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.126813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.334725 (E_RNA)
where:
Base-Base interactions energy: -591.410
where: short stacking energy: -242.370
Base-Backbone interact. energy: -2.040
local terms energy: -265.884948
where:
bonds (distance) C4'-P energy: -55.984
bonds (distance) P-C4' energy: -59.171
flat angles C4'-P-C4' energy: -56.319
flat angles P-C4'-P energy: -36.367
tors. eta vs tors. theta energy: -58.045
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -787.933495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.933495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.001946 (E_RNA)
where:
Base-Base interactions energy: -547.946
where: short stacking energy: -242.393
Base-Backbone interact. energy: -1.288
local terms energy: -240.768133
where:
bonds (distance) C4'-P energy: -48.577
bonds (distance) P-C4' energy: -45.952
flat angles C4'-P-C4' energy: -56.181
flat angles P-C4'-P energy: -41.440
tors. eta vs tors. theta energy: -48.619
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -720.084980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.084980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.450739 (E_RNA)
where:
Base-Base interactions energy: -487.890
where: short stacking energy: -213.143
Base-Backbone interact. energy: 0.269
local terms energy: -232.830188
where:
bonds (distance) C4'-P energy: -51.519
bonds (distance) P-C4' energy: -54.173
flat angles C4'-P-C4' energy: -56.834
flat angles P-C4'-P energy: -30.511
tors. eta vs tors. theta energy: -39.793
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -727.194935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.194935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.012443 (E_RNA)
where:
Base-Base interactions energy: -487.742
where: short stacking energy: -202.052
Base-Backbone interact. energy: 0.682
local terms energy: -240.953042
where:
bonds (distance) C4'-P energy: -52.695
bonds (distance) P-C4' energy: -46.152
flat angles C4'-P-C4' energy: -59.537
flat angles P-C4'-P energy: -36.539
tors. eta vs tors. theta energy: -46.030
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -647.849056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.849056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.760440 (E_RNA)
where:
Base-Base interactions energy: -458.367
where: short stacking energy: -191.486
Base-Backbone interact. energy: -0.981
local terms energy: -190.412201
where:
bonds (distance) C4'-P energy: -42.927
bonds (distance) P-C4' energy: -53.412
flat angles C4'-P-C4' energy: -42.924
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -28.894
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1081.732907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.732907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.606105 (E_RNA)
where:
Base-Base interactions energy: -750.995
where: short stacking energy: -303.917
Base-Backbone interact. energy: -1.363
local terms energy: -330.248401
where:
bonds (distance) C4'-P energy: -60.864
bonds (distance) P-C4' energy: -67.836
flat angles C4'-P-C4' energy: -72.990
flat angles P-C4'-P energy: -50.946
tors. eta vs tors. theta energy: -77.612
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1055.974428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.974428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.875900 (E_RNA)
where:
Base-Base interactions energy: -732.509
where: short stacking energy: -314.364
Base-Backbone interact. energy: -0.874
local terms energy: -323.493026
where:
bonds (distance) C4'-P energy: -55.568
bonds (distance) P-C4' energy: -63.695
flat angles C4'-P-C4' energy: -68.538
flat angles P-C4'-P energy: -50.466
tors. eta vs tors. theta energy: -85.225
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -965.533906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.533906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.079387 (E_RNA)
where:
Base-Base interactions energy: -656.119
where: short stacking energy: -283.420
Base-Backbone interact. energy: -0.108
local terms energy: -309.851858
where:
bonds (distance) C4'-P energy: -57.179
bonds (distance) P-C4' energy: -62.769
flat angles C4'-P-C4' energy: -77.091
flat angles P-C4'-P energy: -40.599
tors. eta vs tors. theta energy: -72.214
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -966.419285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.419285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.030658 (E_RNA)
where:
Base-Base interactions energy: -665.192
where: short stacking energy: -289.808
Base-Backbone interact. energy: 0.008
local terms energy: -301.847296
where:
bonds (distance) C4'-P energy: -58.498
bonds (distance) P-C4' energy: -54.744
flat angles C4'-P-C4' energy: -63.640
flat angles P-C4'-P energy: -47.447
tors. eta vs tors. theta energy: -77.520
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -884.569810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.569810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.857830 (E_RNA)
where:
Base-Base interactions energy: -616.151
where: short stacking energy: -255.969
Base-Backbone interact. energy: 4.095
local terms energy: -272.801182
where:
bonds (distance) C4'-P energy: -49.038
bonds (distance) P-C4' energy: -61.290
flat angles C4'-P-C4' energy: -60.531
flat angles P-C4'-P energy: -31.293
tors. eta vs tors. theta energy: -70.649
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -823.932182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.932182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.736545 (E_RNA)
where:
Base-Base interactions energy: -561.075
where: short stacking energy: -250.134
Base-Backbone interact. energy: -1.123
local terms energy: -262.539155
where:
bonds (distance) C4'-P energy: -59.648
bonds (distance) P-C4' energy: -48.163
flat angles C4'-P-C4' energy: -62.216
flat angles P-C4'-P energy: -41.120
tors. eta vs tors. theta energy: -51.392
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -796.113574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.113574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.231778 (E_RNA)
where:
Base-Base interactions energy: -566.596
where: short stacking energy: -226.444
Base-Backbone interact. energy: -2.242
local terms energy: -228.394117
where:
bonds (distance) C4'-P energy: -49.939
bonds (distance) P-C4' energy: -53.423
flat angles C4'-P-C4' energy: -48.131
flat angles P-C4'-P energy: -32.206
tors. eta vs tors. theta energy: -44.695
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -700.463275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.463275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.857751 (E_RNA)
where:
Base-Base interactions energy: -483.096
where: short stacking energy: -212.805
Base-Backbone interact. energy: -0.145
local terms energy: -217.616459
where:
bonds (distance) C4'-P energy: -41.390
bonds (distance) P-C4' energy: -53.567
flat angles C4'-P-C4' energy: -53.007
flat angles P-C4'-P energy: -28.658
tors. eta vs tors. theta energy: -40.995
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -684.609354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.609354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.081240 (E_RNA)
where:
Base-Base interactions energy: -461.324
where: short stacking energy: -186.724
Base-Backbone interact. energy: -1.365
local terms energy: -222.392238
where:
bonds (distance) C4'-P energy: -58.179
bonds (distance) P-C4' energy: -54.533
flat angles C4'-P-C4' energy: -46.387
flat angles P-C4'-P energy: -29.884
tors. eta vs tors. theta energy: -33.409
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -661.192231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.192231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.102856 (E_RNA)
where:
Base-Base interactions energy: -446.674
where: short stacking energy: -186.105
Base-Backbone interact. energy: 6.235
local terms energy: -221.663669
where:
bonds (distance) C4'-P energy: -52.475
bonds (distance) P-C4' energy: -51.905
flat angles C4'-P-C4' energy: -42.836
flat angles P-C4'-P energy: -32.964
tors. eta vs tors. theta energy: -41.484
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1083.792625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.792625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.742483 (E_RNA)
where:
Base-Base interactions energy: -742.724
where: short stacking energy: -310.826
Base-Backbone interact. energy: -0.393
local terms energy: -341.626054
where:
bonds (distance) C4'-P energy: -59.728
bonds (distance) P-C4' energy: -70.798
flat angles C4'-P-C4' energy: -78.270
flat angles P-C4'-P energy: -41.957
tors. eta vs tors. theta energy: -90.873
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: 2, replica: 5
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1053.502593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.502593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.626662 (E_RNA)
where:
Base-Base interactions energy: -721.961
where: short stacking energy: -302.843
Base-Backbone interact. energy: -2.543
local terms energy: -329.123198
where:
bonds (distance) C4'-P energy: -66.535
bonds (distance) P-C4' energy: -57.366
flat angles C4'-P-C4' energy: -72.656
flat angles P-C4'-P energy: -44.342
tors. eta vs tors. theta energy: -88.225
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -958.004788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.004788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.337866 (E_RNA)
where:
Base-Base interactions energy: -662.958
where: short stacking energy: -286.063
Base-Backbone interact. energy: -0.363
local terms energy: -295.016671
where:
bonds (distance) C4'-P energy: -54.484
bonds (distance) P-C4' energy: -67.401
flat angles C4'-P-C4' energy: -63.932
flat angles P-C4'-P energy: -46.323
tors. eta vs tors. theta energy: -62.877
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -977.278607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.278607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.565536 (E_RNA)
where:
Base-Base interactions energy: -697.117
where: short stacking energy: -307.125
Base-Backbone interact. energy: -0.442
local terms energy: -280.006607
where:
bonds (distance) C4'-P energy: -48.754
bonds (distance) P-C4' energy: -61.130
flat angles C4'-P-C4' energy: -51.079
flat angles P-C4'-P energy: -42.005
tors. eta vs tors. theta energy: -77.038
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -879.124272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.124272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.365014 (E_RNA)
where:
Base-Base interactions energy: -599.456
where: short stacking energy: -235.450
Base-Backbone interact. energy: 1.471
local terms energy: -281.380446
where:
bonds (distance) C4'-P energy: -60.666
bonds (distance) P-C4' energy: -58.087
flat angles C4'-P-C4' energy: -60.605
flat angles P-C4'-P energy: -38.959
tors. eta vs tors. theta energy: -63.064
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -835.320500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.320500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.735344 (E_RNA)
where:
Base-Base interactions energy: -567.635
where: short stacking energy: -235.933
Base-Backbone interact. energy: -0.907
local terms energy: -267.193458
where:
bonds (distance) C4'-P energy: -52.758
bonds (distance) P-C4' energy: -50.715
flat angles C4'-P-C4' energy: -64.999
flat angles P-C4'-P energy: -38.718
tors. eta vs tors. theta energy: -60.004
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -756.768959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.768959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.223832 (E_RNA)
where:
Base-Base interactions energy: -516.876
where: short stacking energy: -203.685
Base-Backbone interact. energy: -0.730
local terms energy: -239.617653
where:
bonds (distance) C4'-P energy: -52.644
bonds (distance) P-C4' energy: -64.079
flat angles C4'-P-C4' energy: -51.807
flat angles P-C4'-P energy: -31.639
tors. eta vs tors. theta energy: -39.449
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -711.971019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.971019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.854375 (E_RNA)
where:
Base-Base interactions energy: -468.760
where: short stacking energy: -214.809
Base-Backbone interact. energy: -1.698
local terms energy: -242.396209
where:
bonds (distance) C4'-P energy: -45.519
bonds (distance) P-C4' energy: -62.027
flat angles C4'-P-C4' energy: -50.072
flat angles P-C4'-P energy: -37.833
tors. eta vs tors. theta energy: -46.945
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: 7
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -691.053384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.053384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.771949 (E_RNA)
where:
Base-Base interactions energy: -466.106
where: short stacking energy: -214.638
Base-Backbone interact. energy: 0.178
local terms energy: -225.843101
where:
bonds (distance) C4'-P energy: -55.802
bonds (distance) P-C4' energy: -59.381
flat angles C4'-P-C4' energy: -42.121
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -41.944
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -689.904925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.904925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.630245 (E_RNA)
where:
Base-Base interactions energy: -476.028
where: short stacking energy: -208.660
Base-Backbone interact. energy: -1.258
local terms energy: -213.343989
where:
bonds (distance) C4'-P energy: -53.215
bonds (distance) P-C4' energy: -49.889
flat angles C4'-P-C4' energy: -48.231
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -38.254
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1087.910444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.910444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.417995 (E_RNA)
where:
Base-Base interactions energy: -754.755
where: short stacking energy: -312.542
Base-Backbone interact. energy: -0.756
local terms energy: -332.906347
where:
bonds (distance) C4'-P energy: -57.538
bonds (distance) P-C4' energy: -68.597
flat angles C4'-P-C4' energy: -74.580
flat angles P-C4'-P energy: -45.125
tors. eta vs tors. theta energy: -87.066
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1060.486025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.486025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.870037 (E_RNA)
where:
Base-Base interactions energy: -742.931
where: short stacking energy: -311.551
Base-Backbone interact. energy: -2.155
local terms energy: -315.784132
where:
bonds (distance) C4'-P energy: -54.529
bonds (distance) P-C4' energy: -71.668
flat angles C4'-P-C4' energy: -63.452
flat angles P-C4'-P energy: -40.128
tors. eta vs tors. theta energy: -86.007
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -967.032625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.032625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.339830 (E_RNA)
where:
Base-Base interactions energy: -649.305
where: short stacking energy: -298.713
Base-Backbone interact. energy: -0.309
local terms energy: -317.725830
where:
bonds (distance) C4'-P energy: -55.353
bonds (distance) P-C4' energy: -71.911
flat angles C4'-P-C4' energy: -70.593
flat angles P-C4'-P energy: -46.469
tors. eta vs tors. theta energy: -73.400
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -965.636758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.636758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.892493 (E_RNA)
where:
Base-Base interactions energy: -668.811
where: short stacking energy: -290.674
Base-Backbone interact. energy: 1.374
local terms energy: -298.455604
where:
bonds (distance) C4'-P energy: -53.343
bonds (distance) P-C4' energy: -56.704
flat angles C4'-P-C4' energy: -64.211
flat angles P-C4'-P energy: -51.706
tors. eta vs tors. theta energy: -72.491
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -864.105143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.105143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.563694 (E_RNA)
where:
Base-Base interactions energy: -608.677
where: short stacking energy: -262.131
Base-Backbone interact. energy: 1.166
local terms energy: -257.052086
where:
bonds (distance) C4'-P energy: -50.510
bonds (distance) P-C4' energy: -59.372
flat angles C4'-P-C4' energy: -56.146
flat angles P-C4'-P energy: -31.119
tors. eta vs tors. theta energy: -59.906
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -810.184601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.184601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.280561 (E_RNA)
where:
Base-Base interactions energy: -573.562
where: short stacking energy: -242.437
Base-Backbone interact. energy: 3.169
local terms energy: -242.887088
where:
bonds (distance) C4'-P energy: -50.597
bonds (distance) P-C4' energy: -59.453
flat angles C4'-P-C4' energy: -47.330
flat angles P-C4'-P energy: -38.291
tors. eta vs tors. theta energy: -47.215
Dist. restrs. and SS energy: 3.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -795.827769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.827769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.553299 (E_RNA)
where:
Base-Base interactions energy: -540.652
where: short stacking energy: -228.869
Base-Backbone interact. energy: 0.076
local terms energy: -255.976989
where:
bonds (distance) C4'-P energy: -59.500
bonds (distance) P-C4' energy: -54.678
flat angles C4'-P-C4' energy: -58.228
flat angles P-C4'-P energy: -40.815
tors. eta vs tors. theta energy: -42.756
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -677.610989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.610989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.920514 (E_RNA)
where:
Base-Base interactions energy: -460.297
where: short stacking energy: -204.838
Base-Backbone interact. energy: 1.989
local terms energy: -220.612435
where:
bonds (distance) C4'-P energy: -44.515
bonds (distance) P-C4' energy: -48.258
flat angles C4'-P-C4' energy: -66.077
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -37.788
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -678.010473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.010473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.795356 (E_RNA)
where:
Base-Base interactions energy: -447.587
where: short stacking energy: -191.132
Base-Backbone interact. energy: 2.553
local terms energy: -233.761200
where:
bonds (distance) C4'-P energy: -59.784
bonds (distance) P-C4' energy: -48.036
flat angles C4'-P-C4' energy: -57.097
flat angles P-C4'-P energy: -30.386
tors. eta vs tors. theta energy: -38.459
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -671.571955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.571955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.051715 (E_RNA)
where:
Base-Base interactions energy: -464.959
where: short stacking energy: -198.765
Base-Backbone interact. energy: -0.578
local terms energy: -206.514637
where:
bonds (distance) C4'-P energy: -46.505
bonds (distance) P-C4' energy: -56.609
flat angles C4'-P-C4' energy: -40.712
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -38.406
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1105.159339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.159339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.158668 (E_RNA)
where:
Base-Base interactions energy: -770.370
where: short stacking energy: -320.201
Base-Backbone interact. energy: -2.410
local terms energy: -333.377882
where:
bonds (distance) C4'-P energy: -59.504
bonds (distance) P-C4' energy: -64.679
flat angles C4'-P-C4' energy: -72.321
flat angles P-C4'-P energy: -51.156
tors. eta vs tors. theta energy: -85.718
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: 2, replica: 5
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1059.717509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.717509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.918273 (E_RNA)
where:
Base-Base interactions energy: -735.958
where: short stacking energy: -319.610
Base-Backbone interact. energy: -1.365
local terms energy: -322.595962
where:
bonds (distance) C4'-P energy: -59.848
bonds (distance) P-C4' energy: -62.830
flat angles C4'-P-C4' energy: -66.175
flat angles P-C4'-P energy: -46.650
tors. eta vs tors. theta energy: -87.094
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -947.593626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.593626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.714347 (E_RNA)
where:
Base-Base interactions energy: -661.577
where: short stacking energy: -270.712
Base-Backbone interact. energy: -1.678
local terms energy: -284.459958
where:
bonds (distance) C4'-P energy: -71.202
bonds (distance) P-C4' energy: -57.062
flat angles C4'-P-C4' energy: -68.844
flat angles P-C4'-P energy: -36.594
tors. eta vs tors. theta energy: -50.757
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -970.358788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.358788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.208546 (E_RNA)
where:
Base-Base interactions energy: -681.039
where: short stacking energy: -285.758
Base-Backbone interact. energy: -2.530
local terms energy: -289.639036
where:
bonds (distance) C4'-P energy: -55.171
bonds (distance) P-C4' energy: -53.852
flat angles C4'-P-C4' energy: -61.833
flat angles P-C4'-P energy: -39.409
tors. eta vs tors. theta energy: -79.375
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -886.788713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.788713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.341359 (E_RNA)
where:
Base-Base interactions energy: -602.605
where: short stacking energy: -250.750
Base-Backbone interact. energy: 0.837
local terms energy: -285.574294
where:
bonds (distance) C4'-P energy: -59.424
bonds (distance) P-C4' energy: -63.494
flat angles C4'-P-C4' energy: -55.296
flat angles P-C4'-P energy: -42.936
tors. eta vs tors. theta energy: -64.424
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -838.325379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.325379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.085823 (E_RNA)
where:
Base-Base interactions energy: -543.886
where: short stacking energy: -251.719
Base-Backbone interact. energy: -2.373
local terms energy: -292.826081
where:
bonds (distance) C4'-P energy: -52.465
bonds (distance) P-C4' energy: -59.345
flat angles C4'-P-C4' energy: -69.201
flat angles P-C4'-P energy: -41.356
tors. eta vs tors. theta energy: -70.459
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -797.341036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.341036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.908045 (E_RNA)
where:
Base-Base interactions energy: -550.874
where: short stacking energy: -231.248
Base-Backbone interact. energy: -1.688
local terms energy: -248.345941
where:
bonds (distance) C4'-P energy: -55.161
bonds (distance) P-C4' energy: -44.970
flat angles C4'-P-C4' energy: -61.591
flat angles P-C4'-P energy: -30.431
tors. eta vs tors. theta energy: -56.193
Dist. restrs. and SS energy: 3.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -720.104783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.104783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.266934 (E_RNA)
where:
Base-Base interactions energy: -475.779
where: short stacking energy: -203.363
Base-Backbone interact. energy: -1.360
local terms energy: -244.127719
where:
bonds (distance) C4'-P energy: -57.230
bonds (distance) P-C4' energy: -59.215
flat angles C4'-P-C4' energy: -46.660
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -57.099
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -693.311631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.311631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.293924 (E_RNA)
where:
Base-Base interactions energy: -457.117
where: short stacking energy: -200.948
Base-Backbone interact. energy: 5.121
local terms energy: -242.297719
where:
bonds (distance) C4'-P energy: -51.298
bonds (distance) P-C4' energy: -67.207
flat angles C4'-P-C4' energy: -58.485
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -37.137
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -714.413435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.011688 (E_RNA)
where:
Base-Base interactions energy: -482.865
where: short stacking energy: -208.003
Base-Backbone interact. energy: -1.613
local terms energy: -230.533534
where:
bonds (distance) C4'-P energy: -53.614
bonds (distance) P-C4' energy: -48.359
flat angles C4'-P-C4' energy: -52.174
flat angles P-C4'-P energy: -28.694
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1086.917301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.917301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.382622 (E_RNA)
where:
Base-Base interactions energy: -754.297
where: short stacking energy: -325.131
Base-Backbone interact. energy: -1.307
local terms energy: -331.778312
where:
bonds (distance) C4'-P energy: -65.211
bonds (distance) P-C4' energy: -61.485
flat angles C4'-P-C4' energy: -69.569
flat angles P-C4'-P energy: -50.008
tors. eta vs tors. theta energy: -85.506
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1068.692772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.692772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.626145 (E_RNA)
where:
Base-Base interactions energy: -767.030
where: short stacking energy: -300.580
Base-Backbone interact. energy: -1.521
local terms energy: -301.074437
where:
bonds (distance) C4'-P energy: -48.785
bonds (distance) P-C4' energy: -64.532
flat angles C4'-P-C4' energy: -68.599
flat angles P-C4'-P energy: -43.825
tors. eta vs tors. theta energy: -75.333
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -989.915852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.915852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.646055 (E_RNA)
where:
Base-Base interactions energy: -698.244
where: short stacking energy: -310.343
Base-Backbone interact. energy: 0.405
local terms energy: -293.806603
where:
bonds (distance) C4'-P energy: -54.305
bonds (distance) P-C4' energy: -56.109
flat angles C4'-P-C4' energy: -68.896
flat angles P-C4'-P energy: -35.505
tors. eta vs tors. theta energy: -78.991
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -936.583487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.583487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.174687 (E_RNA)
where:
Base-Base interactions energy: -643.027
where: short stacking energy: -286.691
Base-Backbone interact. energy: -0.289
local terms energy: -293.858518
where:
bonds (distance) C4'-P energy: -46.027
bonds (distance) P-C4' energy: -61.853
flat angles C4'-P-C4' energy: -71.252
flat angles P-C4'-P energy: -51.025
tors. eta vs tors. theta energy: -63.701
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -876.936681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.936681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.642998 (E_RNA)
where:
Base-Base interactions energy: -585.603
where: short stacking energy: -262.539
Base-Backbone interact. energy: -1.777
local terms energy: -290.262120
where:
bonds (distance) C4'-P energy: -56.580
bonds (distance) P-C4' energy: -70.292
flat angles C4'-P-C4' energy: -58.133
flat angles P-C4'-P energy: -44.311
tors. eta vs tors. theta energy: -60.946
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -807.817833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.817833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.610290 (E_RNA)
where:
Base-Base interactions energy: -531.797
where: short stacking energy: -250.063
Base-Backbone interact. energy: -1.968
local terms energy: -275.845398
where:
bonds (distance) C4'-P energy: -47.915
bonds (distance) P-C4' energy: -64.472
flat angles C4'-P-C4' energy: -60.781
flat angles P-C4'-P energy: -49.567
tors. eta vs tors. theta energy: -53.110
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -751.198464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.198464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.750472 (E_RNA)
where:
Base-Base interactions energy: -503.026
where: short stacking energy: -218.458
Base-Backbone interact. energy: 1.542
local terms energy: -250.265972
where:
bonds (distance) C4'-P energy: -50.916
bonds (distance) P-C4' energy: -54.170
flat angles C4'-P-C4' energy: -64.311
flat angles P-C4'-P energy: -41.262
tors. eta vs tors. theta energy: -39.608
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -717.601084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.601084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.070504 (E_RNA)
where:
Base-Base interactions energy: -491.742
where: short stacking energy: -212.323
Base-Backbone interact. energy: 0.543
local terms energy: -226.871683
where:
bonds (distance) C4'-P energy: -55.649
bonds (distance) P-C4' energy: -46.222
flat angles C4'-P-C4' energy: -47.012
flat angles P-C4'-P energy: -33.153
tors. eta vs tors. theta energy: -44.836
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -738.891614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.891614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.629529 (E_RNA)
where:
Base-Base interactions energy: -497.741
where: short stacking energy: -214.306
Base-Backbone interact. energy: -1.113
local terms energy: -240.775732
where:
bonds (distance) C4'-P energy: -55.415
bonds (distance) P-C4' energy: -65.317
flat angles C4'-P-C4' energy: -51.270
flat angles P-C4'-P energy: -24.561
tors. eta vs tors. theta energy: -44.213
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -674.366948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.366948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.281472 (E_RNA)
where:
Base-Base interactions energy: -460.054
where: short stacking energy: -203.055
Base-Backbone interact. energy: 6.129
local terms energy: -221.356876
where:
bonds (distance) C4'-P energy: -53.636
bonds (distance) P-C4' energy: -53.608
flat angles C4'-P-C4' energy: -51.329
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -35.657
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1101.059000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.059000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.975490 (E_RNA)
where:
Base-Base interactions energy: -754.203
where: short stacking energy: -329.082
Base-Backbone interact. energy: -1.794
local terms energy: -345.978332
where:
bonds (distance) C4'-P energy: -74.324
bonds (distance) P-C4' energy: -66.877
flat angles C4'-P-C4' energy: -66.309
flat angles P-C4'-P energy: -50.115
tors. eta vs tors. theta energy: -88.354
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1052.167278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.167278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.644337 (E_RNA)
where:
Base-Base interactions energy: -744.265
where: short stacking energy: -297.331
Base-Backbone interact. energy: -2.015
local terms energy: -307.363904
where:
bonds (distance) C4'-P energy: -68.646
bonds (distance) P-C4' energy: -74.158
flat angles C4'-P-C4' energy: -63.465
flat angles P-C4'-P energy: -28.434
tors. eta vs tors. theta energy: -72.661
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -994.186076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.186076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.491222 (E_RNA)
where:
Base-Base interactions energy: -683.002
where: short stacking energy: -292.977
Base-Backbone interact. energy: -1.242
local terms energy: -310.247315
where:
bonds (distance) C4'-P energy: -56.031
bonds (distance) P-C4' energy: -62.653
flat angles C4'-P-C4' energy: -70.051
flat angles P-C4'-P energy: -45.438
tors. eta vs tors. theta energy: -76.075
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -947.453674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.453674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.099984 (E_RNA)
where:
Base-Base interactions energy: -637.632
where: short stacking energy: -279.105
Base-Backbone interact. energy: 4.228
local terms energy: -314.696051
where:
bonds (distance) C4'-P energy: -67.437
bonds (distance) P-C4' energy: -69.762
flat angles C4'-P-C4' energy: -68.209
flat angles P-C4'-P energy: -39.451
tors. eta vs tors. theta energy: -69.836
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -889.654254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.654254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.419340 (E_RNA)
where:
Base-Base interactions energy: -610.043
where: short stacking energy: -268.316
Base-Backbone interact. energy: -1.582
local terms energy: -278.794330
where:
bonds (distance) C4'-P energy: -57.180
bonds (distance) P-C4' energy: -54.822
flat angles C4'-P-C4' energy: -71.924
flat angles P-C4'-P energy: -27.443
tors. eta vs tors. theta energy: -67.425
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -798.213015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.213015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.692725 (E_RNA)
where:
Base-Base interactions energy: -529.116
where: short stacking energy: -224.087
Base-Backbone interact. energy: -2.887
local terms energy: -266.689219
where:
bonds (distance) C4'-P energy: -58.856
bonds (distance) P-C4' energy: -61.578
flat angles C4'-P-C4' energy: -64.460
flat angles P-C4'-P energy: -32.451
tors. eta vs tors. theta energy: -49.344
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -792.478116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.478116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.785590 (E_RNA)
where:
Base-Base interactions energy: -522.849
where: short stacking energy: -216.169
Base-Backbone interact. energy: 0.991
local terms energy: -270.927236
where:
bonds (distance) C4'-P energy: -57.795
bonds (distance) P-C4' energy: -60.215
flat angles C4'-P-C4' energy: -59.030
flat angles P-C4'-P energy: -44.392
tors. eta vs tors. theta energy: -49.495
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -723.760632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.760632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.465080 (E_RNA)
where:
Base-Base interactions energy: -491.436
where: short stacking energy: -222.252
Base-Backbone interact. energy: -1.733
local terms energy: -231.295468
where:
bonds (distance) C4'-P energy: -51.804
bonds (distance) P-C4' energy: -48.103
flat angles C4'-P-C4' energy: -45.337
flat angles P-C4'-P energy: -43.788
tors. eta vs tors. theta energy: -42.263
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -675.856928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.856928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.325191 (E_RNA)
where:
Base-Base interactions energy: -445.054
where: short stacking energy: -190.978
Base-Backbone interact. energy: -1.525
local terms energy: -233.746058
where:
bonds (distance) C4'-P energy: -57.765
bonds (distance) P-C4' energy: -57.709
flat angles C4'-P-C4' energy: -43.946
flat angles P-C4'-P energy: -33.242
tors. eta vs tors. theta energy: -41.084
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: 10, replica: 2
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -672.656809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.656809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.947359 (E_RNA)
where:
Base-Base interactions energy: -451.075
where: short stacking energy: -193.701
Base-Backbone interact. energy: 0.000
local terms energy: -222.872185
where:
bonds (distance) C4'-P energy: -53.352
bonds (distance) P-C4' energy: -51.384
flat angles C4'-P-C4' energy: -39.069
flat angles P-C4'-P energy: -40.596
tors. eta vs tors. theta energy: -38.472
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1087.420839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.420839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.527585 (E_RNA)
where:
Base-Base interactions energy: -766.781
where: short stacking energy: -315.983
Base-Backbone interact. energy: -1.316
local terms energy: -320.430298
where:
bonds (distance) C4'-P energy: -65.171
bonds (distance) P-C4' energy: -60.387
flat angles C4'-P-C4' energy: -69.538
flat angles P-C4'-P energy: -41.265
tors. eta vs tors. theta energy: -84.069
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1049.780497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.780497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.952993 (E_RNA)
where:
Base-Base interactions energy: -721.945
where: short stacking energy: -313.076
Base-Backbone interact. energy: -2.263
local terms energy: -325.744760
where:
bonds (distance) C4'-P energy: -59.099
bonds (distance) P-C4' energy: -68.240
flat angles C4'-P-C4' energy: -68.811
flat angles P-C4'-P energy: -45.940
tors. eta vs tors. theta energy: -83.655
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -996.064951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.064951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.556941 (E_RNA)
where:
Base-Base interactions energy: -684.197
where: short stacking energy: -281.402
Base-Backbone interact. energy: 0.456
local terms energy: -314.815575
where:
bonds (distance) C4'-P energy: -57.157
bonds (distance) P-C4' energy: -70.392
flat angles C4'-P-C4' energy: -67.002
flat angles P-C4'-P energy: -43.250
tors. eta vs tors. theta energy: -77.015
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -978.913217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.913217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.352793 (E_RNA)
where:
Base-Base interactions energy: -673.767
where: short stacking energy: -298.871
Base-Backbone interact. energy: -1.208
local terms energy: -307.377364
where:
bonds (distance) C4'-P energy: -54.154
bonds (distance) P-C4' energy: -59.269
flat angles C4'-P-C4' energy: -66.587
flat angles P-C4'-P energy: -47.271
tors. eta vs tors. theta energy: -80.097
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -880.853785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.853785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.229084 (E_RNA)
where:
Base-Base interactions energy: -614.005
where: short stacking energy: -261.947
Base-Backbone interact. energy: 1.431
local terms energy: -268.654806
where:
bonds (distance) C4'-P energy: -52.386
bonds (distance) P-C4' energy: -53.608
flat angles C4'-P-C4' energy: -65.554
flat angles P-C4'-P energy: -35.363
tors. eta vs tors. theta energy: -61.743
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -814.599775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.599775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.007681 (E_RNA)
where:
Base-Base interactions energy: -560.933
where: short stacking energy: -249.908
Base-Backbone interact. energy: -1.196
local terms energy: -252.878861
where:
bonds (distance) C4'-P energy: -50.348
bonds (distance) P-C4' energy: -47.298
flat angles C4'-P-C4' energy: -64.125
flat angles P-C4'-P energy: -35.091
tors. eta vs tors. theta energy: -56.016
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -765.723403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.723403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.109944 (E_RNA)
where:
Base-Base interactions energy: -504.927
where: short stacking energy: -224.241
Base-Backbone interact. energy: 3.416
local terms energy: -264.599187
where:
bonds (distance) C4'-P energy: -53.749
bonds (distance) P-C4' energy: -64.048
flat angles C4'-P-C4' energy: -60.076
flat angles P-C4'-P energy: -37.814
tors. eta vs tors. theta energy: -48.913
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -721.609861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.609861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.070047 (E_RNA)
where:
Base-Base interactions energy: -476.425
where: short stacking energy: -200.825
Base-Backbone interact. energy: 2.991
local terms energy: -248.636409
where:
bonds (distance) C4'-P energy: -54.427
bonds (distance) P-C4' energy: -62.525
flat angles C4'-P-C4' energy: -53.394
flat angles P-C4'-P energy: -32.009
tors. eta vs tors. theta energy: -46.281
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -683.821816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.821816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.747250 (E_RNA)
where:
Base-Base interactions energy: -453.559
where: short stacking energy: -191.714
Base-Backbone interact. energy: 0.492
local terms energy: -231.679745
where:
bonds (distance) C4'-P energy: -49.525
bonds (distance) P-C4' energy: -54.720
flat angles C4'-P-C4' energy: -52.601
flat angles P-C4'-P energy: -27.714
tors. eta vs tors. theta energy: -47.120
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -655.592978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.592978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.265088 (E_RNA)
where:
Base-Base interactions energy: -466.690
where: short stacking energy: -191.750
Base-Backbone interact. energy: 4.649
local terms energy: -194.224458
where:
bonds (distance) C4'-P energy: -45.503
bonds (distance) P-C4' energy: -54.081
flat angles C4'-P-C4' energy: -47.414
flat angles P-C4'-P energy: -18.166
tors. eta vs tors. theta energy: -29.061
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1107.329375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.329375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.041822 (E_RNA)
where:
Base-Base interactions energy: -794.707
where: short stacking energy: -312.164
Base-Backbone interact. energy: -0.014
local terms energy: -313.320491
where:
bonds (distance) C4'-P energy: -57.921
bonds (distance) P-C4' energy: -58.939
flat angles C4'-P-C4' energy: -66.580
flat angles P-C4'-P energy: -38.650
tors. eta vs tors. theta energy: -91.230
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1045.335865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.335865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.194460 (E_RNA)
where:
Base-Base interactions energy: -725.231
where: short stacking energy: -315.425
Base-Backbone interact. energy: -0.931
local terms energy: -320.031885
where:
bonds (distance) C4'-P energy: -66.942
bonds (distance) P-C4' energy: -56.879
flat angles C4'-P-C4' energy: -70.789
flat angles P-C4'-P energy: -46.535
tors. eta vs tors. theta energy: -78.887
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -977.496551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.496551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.060878 (E_RNA)
where:
Base-Base interactions energy: -663.510
where: short stacking energy: -284.074
Base-Backbone interact. energy: 1.597
local terms energy: -316.147324
where:
bonds (distance) C4'-P energy: -61.276
bonds (distance) P-C4' energy: -60.578
flat angles C4'-P-C4' energy: -71.361
flat angles P-C4'-P energy: -45.419
tors. eta vs tors. theta energy: -77.513
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -957.495749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.495749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.073130 (E_RNA)
where:
Base-Base interactions energy: -668.114
where: short stacking energy: -284.107
Base-Backbone interact. energy: -2.431
local terms energy: -289.527910
where:
bonds (distance) C4'-P energy: -40.675
bonds (distance) P-C4' energy: -62.300
flat angles C4'-P-C4' energy: -70.946
flat angles P-C4'-P energy: -46.798
tors. eta vs tors. theta energy: -68.808
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -901.264207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.264207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.598553 (E_RNA)
where:
Base-Base interactions energy: -617.217
where: short stacking energy: -289.280
Base-Backbone interact. energy: 0.473
local terms energy: -284.855115
where:
bonds (distance) C4'-P energy: -56.297
bonds (distance) P-C4' energy: -55.954
flat angles C4'-P-C4' energy: -56.327
flat angles P-C4'-P energy: -40.090
tors. eta vs tors. theta energy: -76.188
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -856.773708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.773708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.581178 (E_RNA)
where:
Base-Base interactions energy: -566.178
where: short stacking energy: -254.083
Base-Backbone interact. energy: 0.344
local terms energy: -291.747092
where:
bonds (distance) C4'-P energy: -64.740
bonds (distance) P-C4' energy: -56.876
flat angles C4'-P-C4' energy: -65.074
flat angles P-C4'-P energy: -40.280
tors. eta vs tors. theta energy: -64.777
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -795.928718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.928718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.415077 (E_RNA)
where:
Base-Base interactions energy: -548.116
where: short stacking energy: -234.942
Base-Backbone interact. energy: -0.313
local terms energy: -247.986198
where:
bonds (distance) C4'-P energy: -47.999
bonds (distance) P-C4' energy: -53.924
flat angles C4'-P-C4' energy: -57.483
flat angles P-C4'-P energy: -36.603
tors. eta vs tors. theta energy: -51.977
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -722.483277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.483277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.512215 (E_RNA)
where:
Base-Base interactions energy: -488.164
where: short stacking energy: -196.815
Base-Backbone interact. energy: -1.830
local terms energy: -233.518248
where:
bonds (distance) C4'-P energy: -38.933
bonds (distance) P-C4' energy: -66.976
flat angles C4'-P-C4' energy: -61.631
flat angles P-C4'-P energy: -34.326
tors. eta vs tors. theta energy: -31.652
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -704.575240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.575240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.201410 (E_RNA)
where:
Base-Base interactions energy: -481.870
where: short stacking energy: -195.966
Base-Backbone interact. energy: 3.801
local terms energy: -227.132230
where:
bonds (distance) C4'-P energy: -58.232
bonds (distance) P-C4' energy: -49.178
flat angles C4'-P-C4' energy: -56.900
flat angles P-C4'-P energy: -23.236
tors. eta vs tors. theta energy: -39.586
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -653.705079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.705079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.249968 (E_RNA)
where:
Base-Base interactions energy: -457.387
where: short stacking energy: -193.211
Base-Backbone interact. energy: 0.712
local terms energy: -197.575348
where:
bonds (distance) C4'-P energy: -45.929
bonds (distance) P-C4' energy: -48.216
flat angles C4'-P-C4' energy: -45.561
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -35.750
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1108.000430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.000430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.771746 (E_RNA)
where:
Base-Base interactions energy: -791.251
where: short stacking energy: -320.136
Base-Backbone interact. energy: -0.975
local terms energy: -316.545898
where:
bonds (distance) C4'-P energy: -57.260
bonds (distance) P-C4' energy: -61.517
flat angles C4'-P-C4' energy: -66.524
flat angles P-C4'-P energy: -46.899
tors. eta vs tors. theta energy: -84.346
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1028.920363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.920363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.031716 (E_RNA)
where:
Base-Base interactions energy: -708.685
where: short stacking energy: -288.026
Base-Backbone interact. energy: -0.874
local terms energy: -319.472351
where:
bonds (distance) C4'-P energy: -68.096
bonds (distance) P-C4' energy: -58.896
flat angles C4'-P-C4' energy: -71.106
flat angles P-C4'-P energy: -39.494
tors. eta vs tors. theta energy: -81.880
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -985.558873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.558873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.017998 (E_RNA)
where:
Base-Base interactions energy: -665.556
where: short stacking energy: -284.104
Base-Backbone interact. energy: -2.044
local terms energy: -318.418155
where:
bonds (distance) C4'-P energy: -60.844
bonds (distance) P-C4' energy: -64.518
flat angles C4'-P-C4' energy: -67.357
flat angles P-C4'-P energy: -44.342
tors. eta vs tors. theta energy: -81.357
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -945.525550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.525550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.750370 (E_RNA)
where:
Base-Base interactions energy: -652.192
where: short stacking energy: -276.411
Base-Backbone interact. energy: -0.843
local terms energy: -292.715551
where:
bonds (distance) C4'-P energy: -51.710
bonds (distance) P-C4' energy: -58.565
flat angles C4'-P-C4' energy: -68.856
flat angles P-C4'-P energy: -42.045
tors. eta vs tors. theta energy: -71.539
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -910.886030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.886030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.264185 (E_RNA)
where:
Base-Base interactions energy: -619.157
where: short stacking energy: -275.667
Base-Backbone interact. energy: 0.815
local terms energy: -292.921999
where:
bonds (distance) C4'-P energy: -71.081
bonds (distance) P-C4' energy: -47.307
flat angles C4'-P-C4' energy: -56.903
flat angles P-C4'-P energy: -45.785
tors. eta vs tors. theta energy: -71.846
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -818.873973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.873973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.394670 (E_RNA)
where:
Base-Base interactions energy: -546.580
where: short stacking energy: -257.782
Base-Backbone interact. energy: 2.877
local terms energy: -275.691712
where:
bonds (distance) C4'-P energy: -58.220
bonds (distance) P-C4' energy: -50.659
flat angles C4'-P-C4' energy: -67.802
flat angles P-C4'-P energy: -40.609
tors. eta vs tors. theta energy: -58.402
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -790.255689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.255689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.015008 (E_RNA)
where:
Base-Base interactions energy: -536.753
where: short stacking energy: -243.334
Base-Backbone interact. energy: -0.055
local terms energy: -255.206663
where:
bonds (distance) C4'-P energy: -43.758
bonds (distance) P-C4' energy: -56.938
flat angles C4'-P-C4' energy: -71.883
flat angles P-C4'-P energy: -34.972
tors. eta vs tors. theta energy: -47.655
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -737.618361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.618361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.978430 (E_RNA)
where:
Base-Base interactions energy: -507.773
where: short stacking energy: -213.153
Base-Backbone interact. energy: 5.077
local terms energy: -235.282231
where:
bonds (distance) C4'-P energy: -56.119
bonds (distance) P-C4' energy: -58.045
flat angles C4'-P-C4' energy: -49.481
flat angles P-C4'-P energy: -28.047
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -690.807847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.807847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.726396 (E_RNA)
where:
Base-Base interactions energy: -455.692
where: short stacking energy: -200.731
Base-Backbone interact. energy: 2.926
local terms energy: -238.960785
where:
bonds (distance) C4'-P energy: -51.950
bonds (distance) P-C4' energy: -62.102
flat angles C4'-P-C4' energy: -51.964
flat angles P-C4'-P energy: -38.317
tors. eta vs tors. theta energy: -34.627
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -683.511910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.511910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.461518 (E_RNA)
where:
Base-Base interactions energy: -452.437
where: short stacking energy: -197.132
Base-Backbone interact. energy: -0.901
local terms energy: -231.124082
where:
bonds (distance) C4'-P energy: -39.164
bonds (distance) P-C4' energy: -66.445
flat angles C4'-P-C4' energy: -54.571
flat angles P-C4'-P energy: -40.065
tors. eta vs tors. theta energy: -30.878
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1115.408154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.408154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.439925 (E_RNA)
where:
Base-Base interactions energy: -784.207
where: short stacking energy: -313.701
Base-Backbone interact. energy: -2.806
local terms energy: -329.427119
where:
bonds (distance) C4'-P energy: -60.500
bonds (distance) P-C4' energy: -68.096
flat angles C4'-P-C4' energy: -69.392
flat angles P-C4'-P energy: -47.197
tors. eta vs tors. theta energy: -84.243
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1038.775996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.775996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.029107 (E_RNA)
where:
Base-Base interactions energy: -728.287
where: short stacking energy: -285.927
Base-Backbone interact. energy: -2.254
local terms energy: -308.488344
where:
bonds (distance) C4'-P energy: -61.758
bonds (distance) P-C4' energy: -61.336
flat angles C4'-P-C4' energy: -68.352
flat angles P-C4'-P energy: -46.350
tors. eta vs tors. theta energy: -70.692
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1010.612987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.612987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.407272 (E_RNA)
where:
Base-Base interactions energy: -706.386
where: short stacking energy: -291.789
Base-Backbone interact. energy: -1.170
local terms energy: -304.850971
where:
bonds (distance) C4'-P energy: -60.703
bonds (distance) P-C4' energy: -52.092
flat angles C4'-P-C4' energy: -60.597
flat angles P-C4'-P energy: -48.451
tors. eta vs tors. theta energy: -83.008
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -972.340747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.340747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.476312 (E_RNA)
where:
Base-Base interactions energy: -676.501
where: short stacking energy: -292.641
Base-Backbone interact. energy: -1.902
local terms energy: -294.073620
where:
bonds (distance) C4'-P energy: -46.578
bonds (distance) P-C4' energy: -61.615
flat angles C4'-P-C4' energy: -68.599
flat angles P-C4'-P energy: -44.372
tors. eta vs tors. theta energy: -72.909
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -851.781197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.781197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.655075 (E_RNA)
where:
Base-Base interactions energy: -570.913
where: short stacking energy: -248.578
Base-Backbone interact. energy: -0.199
local terms energy: -281.543259
where:
bonds (distance) C4'-P energy: -52.888
bonds (distance) P-C4' energy: -55.070
flat angles C4'-P-C4' energy: -61.230
flat angles P-C4'-P energy: -46.368
tors. eta vs tors. theta energy: -65.987
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -850.508581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.508581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.352591 (E_RNA)
where:
Base-Base interactions energy: -546.432
where: short stacking energy: -261.894
Base-Backbone interact. energy: 0.532
local terms energy: -305.452609
where:
bonds (distance) C4'-P energy: -62.219
bonds (distance) P-C4' energy: -70.716
flat angles C4'-P-C4' energy: -68.000
flat angles P-C4'-P energy: -32.075
tors. eta vs tors. theta energy: -72.443
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -783.443706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.443706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.913381 (E_RNA)
where:
Base-Base interactions energy: -528.490
where: short stacking energy: -232.323
Base-Backbone interact. energy: -1.226
local terms energy: -254.197152
where:
bonds (distance) C4'-P energy: -55.030
bonds (distance) P-C4' energy: -56.364
flat angles C4'-P-C4' energy: -58.322
flat angles P-C4'-P energy: -37.850
tors. eta vs tors. theta energy: -46.631
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -693.974249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.974249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.404815 (E_RNA)
where:
Base-Base interactions energy: -456.608
where: short stacking energy: -188.607
Base-Backbone interact. energy: -0.200
local terms energy: -237.596879
where:
bonds (distance) C4'-P energy: -47.989
bonds (distance) P-C4' energy: -64.981
flat angles C4'-P-C4' energy: -60.348
flat angles P-C4'-P energy: -37.185
tors. eta vs tors. theta energy: -27.094
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -736.839075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.839075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.645126 (E_RNA)
where:
Base-Base interactions energy: -497.927
where: short stacking energy: -220.328
Base-Backbone interact. energy: -0.856
local terms energy: -238.862666
where:
bonds (distance) C4'-P energy: -61.049
bonds (distance) P-C4' energy: -52.183
flat angles C4'-P-C4' energy: -57.323
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -43.383
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -658.298801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.298801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.787904 (E_RNA)
where:
Base-Base interactions energy: -442.174
where: short stacking energy: -185.620
Base-Backbone interact. energy: -0.501
local terms energy: -216.112981
where:
bonds (distance) C4'-P energy: -47.740
bonds (distance) P-C4' energy: -61.440
flat angles C4'-P-C4' energy: -42.579
flat angles P-C4'-P energy: -26.703
tors. eta vs tors. theta energy: -37.650
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1106.831198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.831198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.344193 (E_RNA)
where:
Base-Base interactions energy: -781.359
where: short stacking energy: -323.266
Base-Backbone interact. energy: -3.097
local terms energy: -322.888255
where:
bonds (distance) C4'-P energy: -64.764
bonds (distance) P-C4' energy: -52.879
flat angles C4'-P-C4' energy: -73.227
flat angles P-C4'-P energy: -45.100
tors. eta vs tors. theta energy: -86.918
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1049.951606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.951606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.119751 (E_RNA)
where:
Base-Base interactions energy: -744.745
where: short stacking energy: -324.567
Base-Backbone interact. energy: -3.047
local terms energy: -302.327275
where:
bonds (distance) C4'-P energy: -51.030
bonds (distance) P-C4' energy: -52.362
flat angles C4'-P-C4' energy: -73.541
flat angles P-C4'-P energy: -40.231
tors. eta vs tors. theta energy: -85.163
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1015.157706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.157706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.542208 (E_RNA)
where:
Base-Base interactions energy: -690.389
where: short stacking energy: -303.962
Base-Backbone interact. energy: -1.860
local terms energy: -326.293935
where:
bonds (distance) C4'-P energy: -60.711
bonds (distance) P-C4' energy: -67.426
flat angles C4'-P-C4' energy: -75.421
flat angles P-C4'-P energy: -41.409
tors. eta vs tors. theta energy: -81.327
Dist. restrs. and SS energy: 3.385 (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: 188
Temperature: 1.050000
Total energy: -962.197409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.197409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.511526 (E_RNA)
where:
Base-Base interactions energy: -667.166
where: short stacking energy: -298.799
Base-Backbone interact. energy: -1.810
local terms energy: -293.535285
where:
bonds (distance) C4'-P energy: -41.344
bonds (distance) P-C4' energy: -66.693
flat angles C4'-P-C4' energy: -71.354
flat angles P-C4'-P energy: -41.264
tors. eta vs tors. theta energy: -72.880
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -857.652875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.652875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.729130 (E_RNA)
where:
Base-Base interactions energy: -587.904
where: short stacking energy: -248.970
Base-Backbone interact. energy: -1.724
local terms energy: -268.100782
where:
bonds (distance) C4'-P energy: -41.223
bonds (distance) P-C4' energy: -70.594
flat angles C4'-P-C4' energy: -65.856
flat angles P-C4'-P energy: -36.990
tors. eta vs tors. theta energy: -53.438
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -850.778678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.778678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.733910 (E_RNA)
where:
Base-Base interactions energy: -573.018
where: short stacking energy: -255.111
Base-Backbone interact. energy: -0.917
local terms energy: -278.798630
where:
bonds (distance) C4'-P energy: -48.809
bonds (distance) P-C4' energy: -61.363
flat angles C4'-P-C4' energy: -64.154
flat angles P-C4'-P energy: -41.776
tors. eta vs tors. theta energy: -62.697
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -781.596765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.596765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.383028 (E_RNA)
where:
Base-Base interactions energy: -530.149
where: short stacking energy: -228.835
Base-Backbone interact. energy: -2.393
local terms energy: -249.841732
where:
bonds (distance) C4'-P energy: -57.851
bonds (distance) P-C4' energy: -55.258
flat angles C4'-P-C4' energy: -63.648
flat angles P-C4'-P energy: -32.972
tors. eta vs tors. theta energy: -40.112
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -724.855780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.855780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.690272 (E_RNA)
where:
Base-Base interactions energy: -497.381
where: short stacking energy: -201.373
Base-Backbone interact. energy: 1.640
local terms energy: -229.949965
where:
bonds (distance) C4'-P energy: -55.518
bonds (distance) P-C4' energy: -43.978
flat angles C4'-P-C4' energy: -61.862
flat angles P-C4'-P energy: -30.243
tors. eta vs tors. theta energy: -38.348
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -666.526332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.526332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.870280 (E_RNA)
where:
Base-Base interactions energy: -461.210
where: short stacking energy: -195.621
Base-Backbone interact. energy: -0.337
local terms energy: -205.323223
where:
bonds (distance) C4'-P energy: -41.606
bonds (distance) P-C4' energy: -47.612
flat angles C4'-P-C4' energy: -53.779
flat angles P-C4'-P energy: -30.406
tors. eta vs tors. theta energy: -31.921
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -700.745974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.745974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.161660 (E_RNA)
where:
Base-Base interactions energy: -472.791
where: short stacking energy: -201.657
Base-Backbone interact. energy: 3.040
local terms energy: -231.409919
where:
bonds (distance) C4'-P energy: -49.708
bonds (distance) P-C4' energy: -55.723
flat angles C4'-P-C4' energy: -52.084
flat angles P-C4'-P energy: -27.891
tors. eta vs tors. theta energy: -46.004
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1097.858261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.858261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.532634 (E_RNA)
where:
Base-Base interactions energy: -766.555
where: short stacking energy: -311.000
Base-Backbone interact. energy: -1.519
local terms energy: -330.458421
where:
bonds (distance) C4'-P energy: -57.078
bonds (distance) P-C4' energy: -70.609
flat angles C4'-P-C4' energy: -72.490
flat angles P-C4'-P energy: -44.645
tors. eta vs tors. theta energy: -85.637
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1052.002487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.002487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.359595 (E_RNA)
where:
Base-Base interactions energy: -728.480
where: short stacking energy: -306.663
Base-Backbone interact. energy: -1.530
local terms energy: -322.349930
where:
bonds (distance) C4'-P energy: -62.564
bonds (distance) P-C4' energy: -56.975
flat angles C4'-P-C4' energy: -70.902
flat angles P-C4'-P energy: -43.003
tors. eta vs tors. theta energy: -88.905
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -993.428347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.428347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.816333 (E_RNA)
where:
Base-Base interactions energy: -715.388
where: short stacking energy: -281.871
Base-Backbone interact. energy: 0.332
local terms energy: -278.761186
where:
bonds (distance) C4'-P energy: -55.519
bonds (distance) P-C4' energy: -55.527
flat angles C4'-P-C4' energy: -68.184
flat angles P-C4'-P energy: -35.603
tors. eta vs tors. theta energy: -63.929
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -916.077047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.077047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.257003 (E_RNA)
where:
Base-Base interactions energy: -622.197
where: short stacking energy: -262.588
Base-Backbone interact. energy: -0.839
local terms energy: -293.221234
where:
bonds (distance) C4'-P energy: -63.979
bonds (distance) P-C4' energy: -69.164
flat angles C4'-P-C4' energy: -60.468
flat angles P-C4'-P energy: -42.420
tors. eta vs tors. theta energy: -57.190
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -881.561072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.561072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.886270 (E_RNA)
where:
Base-Base interactions energy: -591.924
where: short stacking energy: -257.521
Base-Backbone interact. energy: -1.867
local terms energy: -288.095974
where:
bonds (distance) C4'-P energy: -68.543
bonds (distance) P-C4' energy: -52.481
flat angles C4'-P-C4' energy: -69.991
flat angles P-C4'-P energy: -37.251
tors. eta vs tors. theta energy: -59.830
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -862.242433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.242433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.082708 (E_RNA)
where:
Base-Base interactions energy: -576.824
where: short stacking energy: -245.388
Base-Backbone interact. energy: -1.442
local terms energy: -287.816603
where:
bonds (distance) C4'-P energy: -56.145
bonds (distance) P-C4' energy: -59.129
flat angles C4'-P-C4' energy: -61.840
flat angles P-C4'-P energy: -38.565
tors. eta vs tors. theta energy: -72.137
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: 7, replica: 4
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -775.979724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.979724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.396318 (E_RNA)
where:
Base-Base interactions energy: -518.330
where: short stacking energy: -229.839
Base-Backbone interact. energy: -1.012
local terms energy: -257.054122
where:
bonds (distance) C4'-P energy: -60.161
bonds (distance) P-C4' energy: -58.398
flat angles C4'-P-C4' energy: -56.937
flat angles P-C4'-P energy: -32.390
tors. eta vs tors. theta energy: -49.167
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -748.191047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.191047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.961114 (E_RNA)
where:
Base-Base interactions energy: -490.153
where: short stacking energy: -218.351
Base-Backbone interact. energy: -0.709
local terms energy: -258.098800
where:
bonds (distance) C4'-P energy: -49.872
bonds (distance) P-C4' energy: -59.736
flat angles C4'-P-C4' energy: -58.727
flat angles P-C4'-P energy: -38.421
tors. eta vs tors. theta energy: -51.342
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -694.306716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.306716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.712180 (E_RNA)
where:
Base-Base interactions energy: -455.100
where: short stacking energy: -201.194
Base-Backbone interact. energy: -0.029
local terms energy: -240.582941
where:
bonds (distance) C4'-P energy: -52.975
bonds (distance) P-C4' energy: -48.985
flat angles C4'-P-C4' energy: -62.353
flat angles P-C4'-P energy: -33.727
tors. eta vs tors. theta energy: -42.542
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -661.083032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.083032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.829638 (E_RNA)
where:
Base-Base interactions energy: -438.445
where: short stacking energy: -188.733
Base-Backbone interact. energy: -1.980
local terms energy: -221.404163
where:
bonds (distance) C4'-P energy: -53.460
bonds (distance) P-C4' energy: -43.008
flat angles C4'-P-C4' energy: -59.313
flat angles P-C4'-P energy: -29.253
tors. eta vs tors. theta energy: -36.369
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1091.719186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.719186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.547309 (E_RNA)
where:
Base-Base interactions energy: -763.364
where: short stacking energy: -304.179
Base-Backbone interact. energy: -2.012
local terms energy: -327.170831
where:
bonds (distance) C4'-P energy: -61.897
bonds (distance) P-C4' energy: -66.223
flat angles C4'-P-C4' energy: -70.367
flat angles P-C4'-P energy: -45.610
tors. eta vs tors. theta energy: -83.075
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1048.981529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.981529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.117824 (E_RNA)
where:
Base-Base interactions energy: -731.246
where: short stacking energy: -317.543
Base-Backbone interact. energy: -1.039
local terms energy: -316.832963
where:
bonds (distance) C4'-P energy: -59.154
bonds (distance) P-C4' energy: -58.934
flat angles C4'-P-C4' energy: -68.172
flat angles P-C4'-P energy: -48.613
tors. eta vs tors. theta energy: -81.959
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -987.386568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.386568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.682854 (E_RNA)
where:
Base-Base interactions energy: -700.392
where: short stacking energy: -283.817
Base-Backbone interact. energy: 0.320
local terms energy: -287.610538
where:
bonds (distance) C4'-P energy: -48.949
bonds (distance) P-C4' energy: -66.697
flat angles C4'-P-C4' energy: -56.861
flat angles P-C4'-P energy: -46.376
tors. eta vs tors. theta energy: -68.729
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -960.646178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.646178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.660266 (E_RNA)
where:
Base-Base interactions energy: -673.586
where: short stacking energy: -276.433
Base-Backbone interact. energy: -1.610
local terms energy: -285.463971
where:
bonds (distance) C4'-P energy: -57.911
bonds (distance) P-C4' energy: -61.519
flat angles C4'-P-C4' energy: -65.434
flat angles P-C4'-P energy: -40.081
tors. eta vs tors. theta energy: -60.518
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -896.429564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.429564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.975142 (E_RNA)
where:
Base-Base interactions energy: -600.820
where: short stacking energy: -275.482
Base-Backbone interact. energy: -0.612
local terms energy: -298.543557
where:
bonds (distance) C4'-P energy: -60.164
bonds (distance) P-C4' energy: -55.415
flat angles C4'-P-C4' energy: -68.128
flat angles P-C4'-P energy: -35.832
tors. eta vs tors. theta energy: -79.004
Dist. restrs. and SS energy: 3.546 (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: 1
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -860.145865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.145865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.756248 (E_RNA)
where:
Base-Base interactions energy: -598.784
where: short stacking energy: -268.655
Base-Backbone interact. energy: 2.352
local terms energy: -264.324771
where:
bonds (distance) C4'-P energy: -46.223
bonds (distance) P-C4' energy: -53.557
flat angles C4'-P-C4' energy: -72.892
flat angles P-C4'-P energy: -29.823
tors. eta vs tors. theta energy: -61.830
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -759.986000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.986000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.163976 (E_RNA)
where:
Base-Base interactions energy: -503.556
where: short stacking energy: -216.891
Base-Backbone interact. energy: -0.441
local terms energy: -257.167060
where:
bonds (distance) C4'-P energy: -60.117
bonds (distance) P-C4' energy: -52.509
flat angles C4'-P-C4' energy: -59.720
flat angles P-C4'-P energy: -36.929
tors. eta vs tors. theta energy: -47.891
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: 8, replica: 4
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -782.788667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.788667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.499318 (E_RNA)
where:
Base-Base interactions energy: -529.207
where: short stacking energy: -232.554
Base-Backbone interact. energy: 0.660
local terms energy: -254.952489
where:
bonds (distance) C4'-P energy: -38.036
bonds (distance) P-C4' energy: -61.804
flat angles C4'-P-C4' energy: -54.580
flat angles P-C4'-P energy: -42.035
tors. eta vs tors. theta energy: -58.497
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -701.690155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.690155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.841054 (E_RNA)
where:
Base-Base interactions energy: -461.405
where: short stacking energy: -199.150
Base-Backbone interact. energy: 5.478
local terms energy: -246.913765
where:
bonds (distance) C4'-P energy: -53.643
bonds (distance) P-C4' energy: -52.911
flat angles C4'-P-C4' energy: -55.666
flat angles P-C4'-P energy: -32.003
tors. eta vs tors. theta energy: -52.689
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -664.045178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.045178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.612634 (E_RNA)
where:
Base-Base interactions energy: -442.466
where: short stacking energy: -188.646
Base-Backbone interact. energy: -0.360
local terms energy: -221.786481
where:
bonds (distance) C4'-P energy: -45.662
bonds (distance) P-C4' energy: -58.330
flat angles C4'-P-C4' energy: -57.508
flat angles P-C4'-P energy: -27.060
tors. eta vs tors. theta energy: -33.227
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1134.855956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.855956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.891160 (E_RNA)
where:
Base-Base interactions energy: -808.172
where: short stacking energy: -324.024
Base-Backbone interact. energy: 3.698
local terms energy: -331.416970
where:
bonds (distance) C4'-P energy: -62.879
bonds (distance) P-C4' energy: -66.895
flat angles C4'-P-C4' energy: -70.712
flat angles P-C4'-P energy: -47.200
tors. eta vs tors. theta energy: -83.731
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1032.497565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.497565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.006147 (E_RNA)
where:
Base-Base interactions energy: -719.406
where: short stacking energy: -322.494
Base-Backbone interact. energy: -2.043
local terms energy: -311.556937
where:
bonds (distance) C4'-P energy: -56.729
bonds (distance) P-C4' energy: -56.959
flat angles C4'-P-C4' energy: -72.123
flat angles P-C4'-P energy: -41.489
tors. eta vs tors. theta energy: -84.256
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1027.205578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.205578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.455363 (E_RNA)
where:
Base-Base interactions energy: -711.318
where: short stacking energy: -290.888
Base-Backbone interact. energy: -3.843
local terms energy: -312.294646
where:
bonds (distance) C4'-P energy: -53.456
bonds (distance) P-C4' energy: -66.869
flat angles C4'-P-C4' energy: -68.671
flat angles P-C4'-P energy: -39.135
tors. eta vs tors. theta energy: -84.164
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -940.569280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.569280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.346828 (E_RNA)
where:
Base-Base interactions energy: -653.767
where: short stacking energy: -277.458
Base-Backbone interact. energy: 0.147
local terms energy: -287.726793
where:
bonds (distance) C4'-P energy: -64.507
bonds (distance) P-C4' energy: -58.398
flat angles C4'-P-C4' energy: -65.710
flat angles P-C4'-P energy: -41.955
tors. eta vs tors. theta energy: -57.158
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -881.669307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.669307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.048692 (E_RNA)
where:
Base-Base interactions energy: -614.603
where: short stacking energy: -276.416
Base-Backbone interact. energy: -1.416
local terms energy: -266.029235
where:
bonds (distance) C4'-P energy: -58.640
bonds (distance) P-C4' energy: -53.081
flat angles C4'-P-C4' energy: -57.310
flat angles P-C4'-P energy: -38.369
tors. eta vs tors. theta energy: -58.628
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -799.532220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.532220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.381166 (E_RNA)
where:
Base-Base interactions energy: -540.555
where: short stacking energy: -237.806
Base-Backbone interact. energy: -0.474
local terms energy: -259.352555
where:
bonds (distance) C4'-P energy: -50.840
bonds (distance) P-C4' energy: -51.316
flat angles C4'-P-C4' energy: -62.029
flat angles P-C4'-P energy: -38.637
tors. eta vs tors. theta energy: -56.530
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -783.393966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.393966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.225794 (E_RNA)
where:
Base-Base interactions energy: -525.441
where: short stacking energy: -225.408
Base-Backbone interact. energy: -1.473
local terms energy: -257.311626
where:
bonds (distance) C4'-P energy: -50.045
bonds (distance) P-C4' energy: -61.361
flat angles C4'-P-C4' energy: -59.475
flat angles P-C4'-P energy: -38.826
tors. eta vs tors. theta energy: -47.605
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -755.934654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.934654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.619256 (E_RNA)
where:
Base-Base interactions energy: -512.407
where: short stacking energy: -205.679
Base-Backbone interact. energy: 0.025
local terms energy: -244.236502
where:
bonds (distance) C4'-P energy: -56.677
bonds (distance) P-C4' energy: -60.379
flat angles C4'-P-C4' energy: -44.599
flat angles P-C4'-P energy: -37.611
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -721.455199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.455199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.811429 (E_RNA)
where:
Base-Base interactions energy: -468.427
where: short stacking energy: -205.587
Base-Backbone interact. energy: 0.676
local terms energy: -257.061034
where:
bonds (distance) C4'-P energy: -50.123
bonds (distance) P-C4' energy: -65.316
flat angles C4'-P-C4' energy: -63.681
flat angles P-C4'-P energy: -33.155
tors. eta vs tors. theta energy: -44.785
Dist. restrs. and SS energy: 3.356 (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: 2
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -659.621671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.621671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.442105 (E_RNA)
where:
Base-Base interactions energy: -446.736
where: short stacking energy: -179.094
Base-Backbone interact. energy: -2.058
local terms energy: -211.648139
where:
bonds (distance) C4'-P energy: -37.389
bonds (distance) P-C4' energy: -63.007
flat angles C4'-P-C4' energy: -52.815
flat angles P-C4'-P energy: -33.489
tors. eta vs tors. theta energy: -24.949
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1118.130892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.130892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.605825 (E_RNA)
where:
Base-Base interactions energy: -782.222
where: short stacking energy: -315.010
Base-Backbone interact. energy: -1.577
local terms energy: -335.806859
where:
bonds (distance) C4'-P energy: -55.661
bonds (distance) P-C4' energy: -71.657
flat angles C4'-P-C4' energy: -73.279
flat angles P-C4'-P energy: -46.541
tors. eta vs tors. theta energy: -88.668
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1032.042306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.042306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.189638 (E_RNA)
where:
Base-Base interactions energy: -710.002
where: short stacking energy: -301.563
Base-Backbone interact. energy: -2.531
local terms energy: -322.656536
where:
bonds (distance) C4'-P energy: -54.161
bonds (distance) P-C4' energy: -69.769
flat angles C4'-P-C4' energy: -71.762
flat angles P-C4'-P energy: -47.901
tors. eta vs tors. theta energy: -79.063
Dist. restrs. and SS energy: 3.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1021.412750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.412750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.731797 (E_RNA)
where:
Base-Base interactions energy: -697.411
where: short stacking energy: -289.056
Base-Backbone interact. energy: 1.935
local terms energy: -326.255365
where:
bonds (distance) C4'-P energy: -58.780
bonds (distance) P-C4' energy: -63.093
flat angles C4'-P-C4' energy: -69.252
flat angles P-C4'-P energy: -48.697
tors. eta vs tors. theta energy: -86.433
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -928.874307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.874307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.137737 (E_RNA)
where:
Base-Base interactions energy: -631.367
where: short stacking energy: -291.902
Base-Backbone interact. energy: 0.799
local terms energy: -298.569987
where:
bonds (distance) C4'-P energy: -58.501
bonds (distance) P-C4' energy: -63.410
flat angles C4'-P-C4' energy: -62.310
flat angles P-C4'-P energy: -40.935
tors. eta vs tors. theta energy: -73.414
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -870.954729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.954729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.295401 (E_RNA)
where:
Base-Base interactions energy: -579.299
where: short stacking energy: -251.863
Base-Backbone interact. energy: -0.780
local terms energy: -294.216445
where:
bonds (distance) C4'-P energy: -61.262
bonds (distance) P-C4' energy: -59.783
flat angles C4'-P-C4' energy: -74.827
flat angles P-C4'-P energy: -35.491
tors. eta vs tors. theta energy: -62.853
Dist. restrs. and SS energy: 3.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -790.185941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.185941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.020592 (E_RNA)
where:
Base-Base interactions energy: -529.964
where: short stacking energy: -229.210
Base-Backbone interact. energy: -1.808
local terms energy: -259.248176
where:
bonds (distance) C4'-P energy: -41.715
bonds (distance) P-C4' energy: -65.498
flat angles C4'-P-C4' energy: -59.423
flat angles P-C4'-P energy: -36.737
tors. eta vs tors. theta energy: -55.876
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -750.670822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.670822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.169034 (E_RNA)
where:
Base-Base interactions energy: -505.476
where: short stacking energy: -228.915
Base-Backbone interact. energy: -0.463
local terms energy: -245.229463
where:
bonds (distance) C4'-P energy: -39.833
bonds (distance) P-C4' energy: -63.005
flat angles C4'-P-C4' energy: -59.833
flat angles P-C4'-P energy: -37.039
tors. eta vs tors. theta energy: -45.521
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -792.820914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.820914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.486720 (E_RNA)
where:
Base-Base interactions energy: -533.309
where: short stacking energy: -239.237
Base-Backbone interact. energy: -0.906
local terms energy: -259.271110
where:
bonds (distance) C4'-P energy: -48.198
bonds (distance) P-C4' energy: -61.439
flat angles C4'-P-C4' energy: -57.480
flat angles P-C4'-P energy: -30.821
tors. eta vs tors. theta energy: -61.334
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -688.358838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.358838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.936609 (E_RNA)
where:
Base-Base interactions energy: -453.558
where: short stacking energy: -184.852
Base-Backbone interact. energy: -2.576
local terms energy: -232.802744
where:
bonds (distance) C4'-P energy: -61.563
bonds (distance) P-C4' energy: -53.921
flat angles C4'-P-C4' energy: -59.385
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -35.231
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -656.682348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.682348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.390179 (E_RNA)
where:
Base-Base interactions energy: -433.761
where: short stacking energy: -172.404
Base-Backbone interact. energy: 1.449
local terms energy: -225.078839
where:
bonds (distance) C4'-P energy: -46.004
bonds (distance) P-C4' energy: -55.334
flat angles C4'-P-C4' energy: -63.860
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -33.608
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1118.142640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.142640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.137078 (E_RNA)
where:
Base-Base interactions energy: -786.797
where: short stacking energy: -304.627
Base-Backbone interact. energy: -1.583
local terms energy: -330.756919
where:
bonds (distance) C4'-P energy: -55.110
bonds (distance) P-C4' energy: -76.190
flat angles C4'-P-C4' energy: -70.860
flat angles P-C4'-P energy: -42.246
tors. eta vs tors. theta energy: -86.351
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1019.185961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.185961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.433799 (E_RNA)
where:
Base-Base interactions energy: -710.459
where: short stacking energy: -306.612
Base-Backbone interact. energy: -2.600
local terms energy: -306.374249
where:
bonds (distance) C4'-P energy: -55.363
bonds (distance) P-C4' energy: -51.143
flat angles C4'-P-C4' energy: -78.068
flat angles P-C4'-P energy: -37.140
tors. eta vs tors. theta energy: -84.660
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1010.861206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.861206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.105694 (E_RNA)
where:
Base-Base interactions energy: -714.524
where: short stacking energy: -312.488
Base-Backbone interact. energy: 1.847
local terms energy: -301.428304
where:
bonds (distance) C4'-P energy: -48.312
bonds (distance) P-C4' energy: -58.559
flat angles C4'-P-C4' energy: -73.386
flat angles P-C4'-P energy: -40.437
tors. eta vs tors. theta energy: -80.734
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -942.079002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.079002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.327437 (E_RNA)
where:
Base-Base interactions energy: -659.196
where: short stacking energy: -275.506
Base-Backbone interact. energy: -0.315
local terms energy: -282.816830
where:
bonds (distance) C4'-P energy: -48.474
bonds (distance) P-C4' energy: -61.191
flat angles C4'-P-C4' energy: -64.771
flat angles P-C4'-P energy: -43.555
tors. eta vs tors. theta energy: -64.826
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -846.587701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.587701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.159447 (E_RNA)
where:
Base-Base interactions energy: -579.728
where: short stacking energy: -260.609
Base-Backbone interact. energy: 1.572
local terms energy: -269.003403
where:
bonds (distance) C4'-P energy: -39.492
bonds (distance) P-C4' energy: -62.299
flat angles C4'-P-C4' energy: -64.803
flat angles P-C4'-P energy: -43.117
tors. eta vs tors. theta energy: -59.293
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -843.832040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.832040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.150830 (E_RNA)
where:
Base-Base interactions energy: -564.637
where: short stacking energy: -256.382
Base-Backbone interact. energy: 1.386
local terms energy: -280.899255
where:
bonds (distance) C4'-P energy: -52.086
bonds (distance) P-C4' energy: -61.112
flat angles C4'-P-C4' energy: -64.372
flat angles P-C4'-P energy: -38.213
tors. eta vs tors. theta energy: -65.116
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -745.668364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.668364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.152354 (E_RNA)
where:
Base-Base interactions energy: -483.998
where: short stacking energy: -202.142
Base-Backbone interact. energy: -0.659
local terms energy: -263.495772
where:
bonds (distance) C4'-P energy: -56.012
bonds (distance) P-C4' energy: -61.461
flat angles C4'-P-C4' energy: -58.865
flat angles P-C4'-P energy: -49.000
tors. eta vs tors. theta energy: -38.159
Dist. restrs. and SS energy: 2.484 (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: 193
Temperature: 1.250000
Total energy: -780.210514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.210514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.402688 (E_RNA)
where:
Base-Base interactions energy: -516.055
where: short stacking energy: -224.836
Base-Backbone interact. energy: -2.004
local terms energy: -262.343812
where:
bonds (distance) C4'-P energy: -56.048
bonds (distance) P-C4' energy: -55.035
flat angles C4'-P-C4' energy: -62.127
flat angles P-C4'-P energy: -39.665
tors. eta vs tors. theta energy: -49.469
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -737.998487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.998487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.034457 (E_RNA)
where:
Base-Base interactions energy: -501.804
where: short stacking energy: -208.382
Base-Backbone interact. energy: 3.732
local terms energy: -240.961660
where:
bonds (distance) C4'-P energy: -51.796
bonds (distance) P-C4' energy: -49.847
flat angles C4'-P-C4' energy: -68.461
flat angles P-C4'-P energy: -29.801
tors. eta vs tors. theta energy: -41.057
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -656.055874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.055874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.030069 (E_RNA)
where:
Base-Base interactions energy: -439.508
where: short stacking energy: -171.231
Base-Backbone interact. energy: 0.787
local terms energy: -219.309247
where:
bonds (distance) C4'-P energy: -42.150
bonds (distance) P-C4' energy: -59.074
flat angles C4'-P-C4' energy: -49.402
flat angles P-C4'-P energy: -42.536
tors. eta vs tors. theta energy: -26.147
Dist. restrs. and SS energy: 1.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1125.455671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.455671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.286608 (E_RNA)
where:
Base-Base interactions energy: -796.999
where: short stacking energy: -319.401
Base-Backbone interact. energy: -2.867
local terms energy: -326.420742
where:
bonds (distance) C4'-P energy: -60.659
bonds (distance) P-C4' energy: -59.868
flat angles C4'-P-C4' energy: -72.246
flat angles P-C4'-P energy: -46.453
tors. eta vs tors. theta energy: -87.196
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1021.961790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.961790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.277693 (E_RNA)
where:
Base-Base interactions energy: -696.440
where: short stacking energy: -304.556
Base-Backbone interact. energy: 1.251
local terms energy: -327.088923
where:
bonds (distance) C4'-P energy: -63.072
bonds (distance) P-C4' energy: -66.124
flat angles C4'-P-C4' energy: -63.511
flat angles P-C4'-P energy: -46.995
tors. eta vs tors. theta energy: -87.388
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1024.377214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.377214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.290704 (E_RNA)
where:
Base-Base interactions energy: -710.713
where: short stacking energy: -313.797
Base-Backbone interact. energy: 1.483
local terms energy: -318.060834
where:
bonds (distance) C4'-P energy: -64.642
bonds (distance) P-C4' energy: -68.388
flat angles C4'-P-C4' energy: -63.985
flat angles P-C4'-P energy: -44.409
tors. eta vs tors. theta energy: -76.637
Dist. restrs. and SS energy: 2.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -963.539867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.539867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.038120 (E_RNA)
where:
Base-Base interactions energy: -657.753
where: short stacking energy: -284.982
Base-Backbone interact. energy: -0.493
local terms energy: -308.791710
where:
bonds (distance) C4'-P energy: -61.645
bonds (distance) P-C4' energy: -67.992
flat angles C4'-P-C4' energy: -69.465
flat angles P-C4'-P energy: -45.068
tors. eta vs tors. theta energy: -64.622
Dist. restrs. and SS energy: 3.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -858.233263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.233263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.495038 (E_RNA)
where:
Base-Base interactions energy: -564.456
where: short stacking energy: -260.037
Base-Backbone interact. energy: 0.704
local terms energy: -294.742801
where:
bonds (distance) C4'-P energy: -60.044
bonds (distance) P-C4' energy: -60.236
flat angles C4'-P-C4' energy: -63.450
flat angles P-C4'-P energy: -36.392
tors. eta vs tors. theta energy: -74.622
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -825.850780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.850780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.010877 (E_RNA)
where:
Base-Base interactions energy: -560.677
where: short stacking energy: -241.581
Base-Backbone interact. energy: -0.349
local terms energy: -265.984931
where:
bonds (distance) C4'-P energy: -52.282
bonds (distance) P-C4' energy: -52.920
flat angles C4'-P-C4' energy: -73.691
flat angles P-C4'-P energy: -30.503
tors. eta vs tors. theta energy: -56.589
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -715.660912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.660912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.989077 (E_RNA)
where:
Base-Base interactions energy: -463.203
where: short stacking energy: -204.356
Base-Backbone interact. energy: 0.362
local terms energy: -253.148601
where:
bonds (distance) C4'-P energy: -66.055
bonds (distance) P-C4' energy: -57.724
flat angles C4'-P-C4' energy: -59.449
flat angles P-C4'-P energy: -35.331
tors. eta vs tors. theta energy: -34.590
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -764.438645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.438645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.209724 (E_RNA)
where:
Base-Base interactions energy: -511.282
where: short stacking energy: -220.688
Base-Backbone interact. energy: -1.876
local terms energy: -252.051716
where:
bonds (distance) C4'-P energy: -51.626
bonds (distance) P-C4' energy: -54.527
flat angles C4'-P-C4' energy: -56.844
flat angles P-C4'-P energy: -31.850
tors. eta vs tors. theta energy: -57.204
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -757.643897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.643897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.402762 (E_RNA)
where:
Base-Base interactions energy: -510.416
where: short stacking energy: -203.384
Base-Backbone interact. energy: -0.677
local terms energy: -247.309917
where:
bonds (distance) C4'-P energy: -51.552
bonds (distance) P-C4' energy: -59.009
flat angles C4'-P-C4' energy: -61.502
flat angles P-C4'-P energy: -37.861
tors. eta vs tors. theta energy: -37.386
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -665.953294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.953294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.457002 (E_RNA)
where:
Base-Base interactions energy: -433.944
where: short stacking energy: -183.123
Base-Backbone interact. energy: -1.076
local terms energy: -231.436497
where:
bonds (distance) C4'-P energy: -52.170
bonds (distance) P-C4' energy: -55.749
flat angles C4'-P-C4' energy: -50.037
flat angles P-C4'-P energy: -38.155
tors. eta vs tors. theta energy: -35.326
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1108.163904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.163904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.551863 (E_RNA)
where:
Base-Base interactions energy: -782.220
where: short stacking energy: -316.338
Base-Backbone interact. energy: 1.367
local terms energy: -327.699344
where:
bonds (distance) C4'-P energy: -58.858
bonds (distance) P-C4' energy: -63.046
flat angles C4'-P-C4' energy: -73.840
flat angles P-C4'-P energy: -49.615
tors. eta vs tors. theta energy: -82.340
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1038.969926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.969926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.785805 (E_RNA)
where:
Base-Base interactions energy: -731.713
where: short stacking energy: -301.961
Base-Backbone interact. energy: -0.625
local terms energy: -309.447724
where:
bonds (distance) C4'-P energy: -60.916
bonds (distance) P-C4' energy: -65.843
flat angles C4'-P-C4' energy: -62.352
flat angles P-C4'-P energy: -43.264
tors. eta vs tors. theta energy: -77.072
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1008.427266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.427266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.846924 (E_RNA)
where:
Base-Base interactions energy: -703.775
where: short stacking energy: -319.923
Base-Backbone interact. energy: -2.655
local terms energy: -306.416873
where:
bonds (distance) C4'-P energy: -64.247
bonds (distance) P-C4' energy: -57.055
flat angles C4'-P-C4' energy: -64.883
flat angles P-C4'-P energy: -42.552
tors. eta vs tors. theta energy: -77.680
Dist. restrs. and SS energy: 4.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -953.699588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.699588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.892700 (E_RNA)
where:
Base-Base interactions energy: -668.170
where: short stacking energy: -281.859
Base-Backbone interact. energy: -1.542
local terms energy: -284.181131
where:
bonds (distance) C4'-P energy: -54.225
bonds (distance) P-C4' energy: -57.245
flat angles C4'-P-C4' energy: -63.492
flat angles P-C4'-P energy: -47.706
tors. eta vs tors. theta energy: -61.512
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -861.659633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.659633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.256049 (E_RNA)
where:
Base-Base interactions energy: -581.860
where: short stacking energy: -250.645
Base-Backbone interact. energy: -2.276
local terms energy: -278.120694
where:
bonds (distance) C4'-P energy: -56.554
bonds (distance) P-C4' energy: -55.432
flat angles C4'-P-C4' energy: -60.970
flat angles P-C4'-P energy: -37.194
tors. eta vs tors. theta energy: -67.971
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -818.591244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.591244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.851349 (E_RNA)
where:
Base-Base interactions energy: -553.794
where: short stacking energy: -250.631
Base-Backbone interact. energy: -1.201
local terms energy: -263.856704
where:
bonds (distance) C4'-P energy: -48.078
bonds (distance) P-C4' energy: -63.440
flat angles C4'-P-C4' energy: -63.313
flat angles P-C4'-P energy: -37.689
tors. eta vs tors. theta energy: -51.337
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -705.479998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.479998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.854066 (E_RNA)
where:
Base-Base interactions energy: -490.215
where: short stacking energy: -202.039
Base-Backbone interact. energy: -0.957
local terms energy: -216.682207
where:
bonds (distance) C4'-P energy: -38.610
bonds (distance) P-C4' energy: -57.672
flat angles C4'-P-C4' energy: -50.044
flat angles P-C4'-P energy: -37.557
tors. eta vs tors. theta energy: -32.799
Dist. restrs. and SS energy: 2.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -762.958540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.958540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.815281 (E_RNA)
where:
Base-Base interactions energy: -524.536
where: short stacking energy: -227.687
Base-Backbone interact. energy: 0.642
local terms energy: -239.921350
where:
bonds (distance) C4'-P energy: -56.834
bonds (distance) P-C4' energy: -45.007
flat angles C4'-P-C4' energy: -46.227
flat angles P-C4'-P energy: -35.704
tors. eta vs tors. theta energy: -56.149
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: 9, replica: 1
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -700.236671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.236671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.662995 (E_RNA)
where:
Base-Base interactions energy: -476.848
where: short stacking energy: -223.319
Base-Backbone interact. energy: -0.601
local terms energy: -223.214065
where:
bonds (distance) C4'-P energy: -33.048
bonds (distance) P-C4' energy: -62.676
flat angles C4'-P-C4' energy: -46.335
flat angles P-C4'-P energy: -26.991
tors. eta vs tors. theta energy: -54.163
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -675.751650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.751650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.022445 (E_RNA)
where:
Base-Base interactions energy: -462.305
where: short stacking energy: -209.980
Base-Backbone interact. energy: 1.188
local terms energy: -214.905114
where:
bonds (distance) C4'-P energy: -43.588
bonds (distance) P-C4' energy: -48.747
flat angles C4'-P-C4' energy: -53.769
flat angles P-C4'-P energy: -26.995
tors. eta vs tors. theta energy: -41.806
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1088.648458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.648458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.896431 (E_RNA)
where:
Base-Base interactions energy: -750.269
where: short stacking energy: -311.935
Base-Backbone interact. energy: -2.176
local terms energy: -336.451043
where:
bonds (distance) C4'-P energy: -67.804
bonds (distance) P-C4' energy: -67.325
flat angles C4'-P-C4' energy: -74.468
flat angles P-C4'-P energy: -42.598
tors. eta vs tors. theta energy: -84.256
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1050.497875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.497875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.920247 (E_RNA)
where:
Base-Base interactions energy: -707.625
where: short stacking energy: -307.909
Base-Backbone interact. energy: -2.606
local terms energy: -340.689360
where:
bonds (distance) C4'-P energy: -59.635
bonds (distance) P-C4' energy: -72.822
flat angles C4'-P-C4' energy: -72.888
flat angles P-C4'-P energy: -46.508
tors. eta vs tors. theta energy: -88.836
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -961.406943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.406943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.637106 (E_RNA)
where:
Base-Base interactions energy: -660.297
where: short stacking energy: -264.314
Base-Backbone interact. energy: -1.684
local terms energy: -299.656640
where:
bonds (distance) C4'-P energy: -50.606
bonds (distance) P-C4' energy: -67.550
flat angles C4'-P-C4' energy: -71.099
flat angles P-C4'-P energy: -43.780
tors. eta vs tors. theta energy: -66.622
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -951.877203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.877203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.096865 (E_RNA)
where:
Base-Base interactions energy: -657.343
where: short stacking energy: -274.633
Base-Backbone interact. energy: -1.040
local terms energy: -293.714004
where:
bonds (distance) C4'-P energy: -58.421
bonds (distance) P-C4' energy: -60.458
flat angles C4'-P-C4' energy: -63.653
flat angles P-C4'-P energy: -43.867
tors. eta vs tors. theta energy: -67.315
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -850.013805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.013805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.517240 (E_RNA)
where:
Base-Base interactions energy: -571.434
where: short stacking energy: -246.624
Base-Backbone interact. energy: -0.277
local terms energy: -278.806210
where:
bonds (distance) C4'-P energy: -65.067
bonds (distance) P-C4' energy: -53.936
flat angles C4'-P-C4' energy: -66.860
flat angles P-C4'-P energy: -40.639
tors. eta vs tors. theta energy: -52.305
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -884.812313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.812313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.828655 (E_RNA)
where:
Base-Base interactions energy: -588.014
where: short stacking energy: -264.937
Base-Backbone interact. energy: -2.651
local terms energy: -295.163555
where:
bonds (distance) C4'-P energy: -64.597
bonds (distance) P-C4' energy: -60.801
flat angles C4'-P-C4' energy: -59.606
flat angles P-C4'-P energy: -43.972
tors. eta vs tors. theta energy: -66.187
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -802.724339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.035831 (E_RNA)
where:
Base-Base interactions energy: -530.628
where: short stacking energy: -216.414
Base-Backbone interact. energy: -1.370
local terms energy: -271.037368
where:
bonds (distance) C4'-P energy: -64.311
bonds (distance) P-C4' energy: -62.873
flat angles C4'-P-C4' energy: -54.879
flat angles P-C4'-P energy: -28.030
tors. eta vs tors. theta energy: -60.943
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -708.923891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.923891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.452082 (E_RNA)
where:
Base-Base interactions energy: -460.093
where: short stacking energy: -196.294
Base-Backbone interact. energy: -0.434
local terms energy: -248.924566
where:
bonds (distance) C4'-P energy: -71.246
bonds (distance) P-C4' energy: -57.647
flat angles C4'-P-C4' energy: -47.097
flat angles P-C4'-P energy: -37.122
tors. eta vs tors. theta energy: -35.813
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -696.802551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.802551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.074714 (E_RNA)
where:
Base-Base interactions energy: -467.526
where: short stacking energy: -198.709
Base-Backbone interact. energy: -1.265
local terms energy: -228.284208
where:
bonds (distance) C4'-P energy: -44.068
bonds (distance) P-C4' energy: -57.686
flat angles C4'-P-C4' energy: -52.336
flat angles P-C4'-P energy: -33.539
tors. eta vs tors. theta energy: -40.656
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -670.683327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.683327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.007535 (E_RNA)
where:
Base-Base interactions energy: -450.097
where: short stacking energy: -187.811
Base-Backbone interact. energy: 3.392
local terms energy: -227.302308
where:
bonds (distance) C4'-P energy: -46.553
bonds (distance) P-C4' energy: -55.295
flat angles C4'-P-C4' energy: -60.210
flat angles P-C4'-P energy: -31.846
tors. eta vs tors. theta energy: -33.398
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: 1, replica: 6
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1098.043516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.043516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.450045 (E_RNA)
where:
Base-Base interactions energy: -764.350
where: short stacking energy: -311.080
Base-Backbone interact. energy: -0.786
local terms energy: -333.313843
where:
bonds (distance) C4'-P energy: -68.564
bonds (distance) P-C4' energy: -69.871
flat angles C4'-P-C4' energy: -72.483
flat angles P-C4'-P energy: -45.332
tors. eta vs tors. theta energy: -77.064
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1042.278112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.278112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.584826 (E_RNA)
where:
Base-Base interactions energy: -701.536
where: short stacking energy: -305.046
Base-Backbone interact. energy: 0.239
local terms energy: -341.288404
where:
bonds (distance) C4'-P energy: -68.461
bonds (distance) P-C4' energy: -70.176
flat angles C4'-P-C4' energy: -65.293
flat angles P-C4'-P energy: -55.995
tors. eta vs tors. theta energy: -81.362
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -963.945242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.945242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.313245 (E_RNA)
where:
Base-Base interactions energy: -656.392
where: short stacking energy: -295.443
Base-Backbone interact. energy: -0.668
local terms energy: -307.252825
where:
bonds (distance) C4'-P energy: -65.613
bonds (distance) P-C4' energy: -62.369
flat angles C4'-P-C4' energy: -66.967
flat angles P-C4'-P energy: -41.379
tors. eta vs tors. theta energy: -70.924
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -989.637605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.637605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.095878 (E_RNA)
where:
Base-Base interactions energy: -699.556
where: short stacking energy: -292.661
Base-Backbone interact. energy: -2.720
local terms energy: -287.819227
where:
bonds (distance) C4'-P energy: -45.310
bonds (distance) P-C4' energy: -62.235
flat angles C4'-P-C4' energy: -65.811
flat angles P-C4'-P energy: -43.931
tors. eta vs tors. theta energy: -70.532
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -874.213484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.213484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.776243 (E_RNA)
where:
Base-Base interactions energy: -581.581
where: short stacking energy: -262.686
Base-Backbone interact. energy: 0.698
local terms energy: -293.893405
where:
bonds (distance) C4'-P energy: -64.314
bonds (distance) P-C4' energy: -49.432
flat angles C4'-P-C4' energy: -67.696
flat angles P-C4'-P energy: -48.308
tors. eta vs tors. theta energy: -64.143
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -870.612268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.612268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.170070 (E_RNA)
where:
Base-Base interactions energy: -596.473
where: short stacking energy: -269.720
Base-Backbone interact. energy: 0.758
local terms energy: -275.455316
where:
bonds (distance) C4'-P energy: -49.764
bonds (distance) P-C4' energy: -54.398
flat angles C4'-P-C4' energy: -64.107
flat angles P-C4'-P energy: -37.465
tors. eta vs tors. theta energy: -69.720
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -803.716089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.716089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.952974 (E_RNA)
where:
Base-Base interactions energy: -525.941
where: short stacking energy: -247.094
Base-Backbone interact. energy: -0.656
local terms energy: -277.356014
where:
bonds (distance) C4'-P energy: -57.286
bonds (distance) P-C4' energy: -62.547
flat angles C4'-P-C4' energy: -72.720
flat angles P-C4'-P energy: -39.597
tors. eta vs tors. theta energy: -45.206
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -728.704114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.704114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.318913 (E_RNA)
where:
Base-Base interactions energy: -492.081
where: short stacking energy: -210.512
Base-Backbone interact. energy: 0.480
local terms energy: -237.717724
where:
bonds (distance) C4'-P energy: -47.790
bonds (distance) P-C4' energy: -58.666
flat angles C4'-P-C4' energy: -56.411
flat angles P-C4'-P energy: -42.417
tors. eta vs tors. theta energy: -32.433
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -677.979469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.979469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.800617 (E_RNA)
where:
Base-Base interactions energy: -478.310
where: short stacking energy: -189.108
Base-Backbone interact. energy: 6.058
local terms energy: -206.548714
where:
bonds (distance) C4'-P energy: -46.309
bonds (distance) P-C4' energy: -59.636
flat angles C4'-P-C4' energy: -53.945
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -31.972
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -665.198456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.198456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.406604 (E_RNA)
where:
Base-Base interactions energy: -464.380
where: short stacking energy: -203.519
Base-Backbone interact. energy: 4.492
local terms energy: -205.518154
where:
bonds (distance) C4'-P energy: -53.721
bonds (distance) P-C4' energy: -52.780
flat angles C4'-P-C4' energy: -46.784
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -30.203
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1108.402641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.402641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.794583 (E_RNA)
where:
Base-Base interactions energy: -795.949
where: short stacking energy: -311.681
Base-Backbone interact. energy: 1.817
local terms energy: -314.662539
where:
bonds (distance) C4'-P energy: -54.770
bonds (distance) P-C4' energy: -63.158
flat angles C4'-P-C4' energy: -75.483
flat angles P-C4'-P energy: -44.132
tors. eta vs tors. theta energy: -77.120
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1024.506617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.506617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.963676 (E_RNA)
where:
Base-Base interactions energy: -701.824
where: short stacking energy: -299.209
Base-Backbone interact. energy: -1.360
local terms energy: -321.779442
where:
bonds (distance) C4'-P energy: -65.030
bonds (distance) P-C4' energy: -64.445
flat angles C4'-P-C4' energy: -68.323
flat angles P-C4'-P energy: -45.034
tors. eta vs tors. theta energy: -78.949
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -940.162843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.162843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.920669 (E_RNA)
where:
Base-Base interactions energy: -638.705
where: short stacking energy: -284.318
Base-Backbone interact. energy: -2.918
local terms energy: -299.298266
where:
bonds (distance) C4'-P energy: -61.222
bonds (distance) P-C4' energy: -64.741
flat angles C4'-P-C4' energy: -67.049
flat angles P-C4'-P energy: -40.675
tors. eta vs tors. theta energy: -65.611
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -956.202296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.202296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.489596 (E_RNA)
where:
Base-Base interactions energy: -660.959
where: short stacking energy: -277.254
Base-Backbone interact. energy: -2.638
local terms energy: -292.892248
where:
bonds (distance) C4'-P energy: -57.448
bonds (distance) P-C4' energy: -67.137
flat angles C4'-P-C4' energy: -60.877
flat angles P-C4'-P energy: -42.828
tors. eta vs tors. theta energy: -64.602
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -872.089119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.089119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.642962 (E_RNA)
where:
Base-Base interactions energy: -594.283
where: short stacking energy: -262.479
Base-Backbone interact. energy: 4.657
local terms energy: -283.017110
where:
bonds (distance) C4'-P energy: -56.074
bonds (distance) P-C4' energy: -62.955
flat angles C4'-P-C4' energy: -64.930
flat angles P-C4'-P energy: -35.412
tors. eta vs tors. theta energy: -63.646
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -850.493266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.493266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.432462 (E_RNA)
where:
Base-Base interactions energy: -584.991
where: short stacking energy: -256.055
Base-Backbone interact. energy: -1.512
local terms energy: -266.928853
where:
bonds (distance) C4'-P energy: -52.922
bonds (distance) P-C4' energy: -53.548
flat angles C4'-P-C4' energy: -59.611
flat angles P-C4'-P energy: -34.016
tors. eta vs tors. theta energy: -66.832
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: 7, replica: 2
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -794.746966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.746966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.939100 (E_RNA)
where:
Base-Base interactions energy: -547.265
where: short stacking energy: -250.258
Base-Backbone interact. energy: 0.749
local terms energy: -248.422482
where:
bonds (distance) C4'-P energy: -59.544
bonds (distance) P-C4' energy: -54.239
flat angles C4'-P-C4' energy: -46.867
flat angles P-C4'-P energy: -39.796
tors. eta vs tors. theta energy: -47.976
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -739.993871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.993871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.114405 (E_RNA)
where:
Base-Base interactions energy: -500.608
where: short stacking energy: -213.475
Base-Backbone interact. energy: -1.677
local terms energy: -238.829425
where:
bonds (distance) C4'-P energy: -63.010
bonds (distance) P-C4' energy: -44.705
flat angles C4'-P-C4' energy: -59.639
flat angles P-C4'-P energy: -31.239
tors. eta vs tors. theta energy: -40.236
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -716.776597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.776597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.944647 (E_RNA)
where:
Base-Base interactions energy: -484.901
where: short stacking energy: -209.406
Base-Backbone interact. energy: 0.657
local terms energy: -232.700850
where:
bonds (distance) C4'-P energy: -56.100
bonds (distance) P-C4' energy: -42.877
flat angles C4'-P-C4' energy: -63.716
flat angles P-C4'-P energy: -34.295
tors. eta vs tors. theta energy: -35.712
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -663.658572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.658572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.511758 (E_RNA)
where:
Base-Base interactions energy: -443.631
where: short stacking energy: -188.416
Base-Backbone interact. energy: -0.077
local terms energy: -220.803569
where:
bonds (distance) C4'-P energy: -44.007
bonds (distance) P-C4' energy: -62.172
flat angles C4'-P-C4' energy: -52.607
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -37.859
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1104.497952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.497952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.739573 (E_RNA)
where:
Base-Base interactions energy: -785.313
where: short stacking energy: -311.516
Base-Backbone interact. energy: -2.004
local terms energy: -317.422548
where:
bonds (distance) C4'-P energy: -62.711
bonds (distance) P-C4' energy: -66.828
flat angles C4'-P-C4' energy: -67.559
flat angles P-C4'-P energy: -42.216
tors. eta vs tors. theta energy: -78.109
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -984.641558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.641558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.823988 (E_RNA)
where:
Base-Base interactions energy: -679.434
where: short stacking energy: -301.061
Base-Backbone interact. energy: 1.162
local terms energy: -306.551977
where:
bonds (distance) C4'-P energy: -72.664
bonds (distance) P-C4' energy: -63.211
flat angles C4'-P-C4' energy: -59.556
flat angles P-C4'-P energy: -40.732
tors. eta vs tors. theta energy: -70.388
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1000.734809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.734809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.828255 (E_RNA)
where:
Base-Base interactions energy: -676.270
where: short stacking energy: -278.053
Base-Backbone interact. energy: -1.167
local terms energy: -323.391388
where:
bonds (distance) C4'-P energy: -61.997
bonds (distance) P-C4' energy: -60.799
flat angles C4'-P-C4' energy: -69.826
flat angles P-C4'-P energy: -49.008
tors. eta vs tors. theta energy: -81.762
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -967.150159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.150159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.866607 (E_RNA)
where:
Base-Base interactions energy: -654.626
where: short stacking energy: -281.404
Base-Backbone interact. energy: 0.340
local terms energy: -313.580872
where:
bonds (distance) C4'-P energy: -61.360
bonds (distance) P-C4' energy: -63.025
flat angles C4'-P-C4' energy: -71.453
flat angles P-C4'-P energy: -46.201
tors. eta vs tors. theta energy: -71.543
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -879.006635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.006635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.429795 (E_RNA)
where:
Base-Base interactions energy: -607.988
where: short stacking energy: -270.560
Base-Backbone interact. energy: 2.708
local terms energy: -274.149979
where:
bonds (distance) C4'-P energy: -56.996
bonds (distance) P-C4' energy: -56.606
flat angles C4'-P-C4' energy: -64.986
flat angles P-C4'-P energy: -36.226
tors. eta vs tors. theta energy: -59.336
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -860.565659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.565659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.163332 (E_RNA)
where:
Base-Base interactions energy: -576.610
where: short stacking energy: -257.424
Base-Backbone interact. energy: -0.824
local terms energy: -283.729405
where:
bonds (distance) C4'-P energy: -62.836
bonds (distance) P-C4' energy: -64.287
flat angles C4'-P-C4' energy: -58.302
flat angles P-C4'-P energy: -40.121
tors. eta vs tors. theta energy: -58.182
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -770.577162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.577162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.128769 (E_RNA)
where:
Base-Base interactions energy: -518.583
where: short stacking energy: -238.772
Base-Backbone interact. energy: -0.739
local terms energy: -251.806909
where:
bonds (distance) C4'-P energy: -46.645
bonds (distance) P-C4' energy: -64.991
flat angles C4'-P-C4' energy: -59.299
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -56.880
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -734.603264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.603264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.948017 (E_RNA)
where:
Base-Base interactions energy: -490.548
where: short stacking energy: -211.818
Base-Backbone interact. energy: -1.171
local terms energy: -245.228921
where:
bonds (distance) C4'-P energy: -52.421
bonds (distance) P-C4' energy: -64.597
flat angles C4'-P-C4' energy: -50.799
flat angles P-C4'-P energy: -27.161
tors. eta vs tors. theta energy: -50.251
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -702.255258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.255258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.066023 (E_RNA)
where:
Base-Base interactions energy: -489.613
where: short stacking energy: -205.356
Base-Backbone interact. energy: -0.410
local terms energy: -214.042930
where:
bonds (distance) C4'-P energy: -47.527
bonds (distance) P-C4' energy: -46.935
flat angles C4'-P-C4' energy: -49.700
flat angles P-C4'-P energy: -33.580
tors. eta vs tors. theta energy: -36.302
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -644.601677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.601677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.871497 (E_RNA)
where:
Base-Base interactions energy: -444.934
where: short stacking energy: -185.989
Base-Backbone interact. energy: 1.481
local terms energy: -201.417999
where:
bonds (distance) C4'-P energy: -45.553
bonds (distance) P-C4' energy: -45.339
flat angles C4'-P-C4' energy: -56.949
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -31.054
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1106.935407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.935407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.267246 (E_RNA)
where:
Base-Base interactions energy: -790.836
where: short stacking energy: -307.771
Base-Backbone interact. energy: -1.940
local terms energy: -314.490776
where:
bonds (distance) C4'-P energy: -56.161
bonds (distance) P-C4' energy: -70.776
flat angles C4'-P-C4' energy: -67.846
flat angles P-C4'-P energy: -41.082
tors. eta vs tors. theta energy: -78.626
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1008.998769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.998769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.633040 (E_RNA)
where:
Base-Base interactions energy: -683.026
where: short stacking energy: -301.471
Base-Backbone interact. energy: -2.984
local terms energy: -323.622491
where:
bonds (distance) C4'-P energy: -68.935
bonds (distance) P-C4' energy: -60.647
flat angles C4'-P-C4' energy: -65.095
flat angles P-C4'-P energy: -47.812
tors. eta vs tors. theta energy: -81.134
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -999.454206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.454206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.643308 (E_RNA)
where:
Base-Base interactions energy: -686.811
where: short stacking energy: -300.329
Base-Backbone interact. energy: -2.013
local terms energy: -310.819174
where:
bonds (distance) C4'-P energy: -55.371
bonds (distance) P-C4' energy: -51.739
flat angles C4'-P-C4' energy: -77.818
flat angles P-C4'-P energy: -36.053
tors. eta vs tors. theta energy: -89.839
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -979.829665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.829665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.859365 (E_RNA)
where:
Base-Base interactions energy: -685.748
where: short stacking energy: -276.259
Base-Backbone interact. energy: -1.527
local terms energy: -292.584171
where:
bonds (distance) C4'-P energy: -58.554
bonds (distance) P-C4' energy: -62.849
flat angles C4'-P-C4' energy: -64.687
flat angles P-C4'-P energy: -44.036
tors. eta vs tors. theta energy: -62.458
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -881.994810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.994810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.332460 (E_RNA)
where:
Base-Base interactions energy: -604.560
where: short stacking energy: -272.330
Base-Backbone interact. energy: -2.152
local terms energy: -275.620638
where:
bonds (distance) C4'-P energy: -58.101
bonds (distance) P-C4' energy: -47.182
flat angles C4'-P-C4' energy: -67.014
flat angles P-C4'-P energy: -34.634
tors. eta vs tors. theta energy: -68.689
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -783.197773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.197773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.783650 (E_RNA)
where:
Base-Base interactions energy: -520.444
where: short stacking energy: -235.575
Base-Backbone interact. energy: 1.987
local terms energy: -265.326486
where:
bonds (distance) C4'-P energy: -58.751
bonds (distance) P-C4' energy: -44.739
flat angles C4'-P-C4' energy: -64.063
flat angles P-C4'-P energy: -41.823
tors. eta vs tors. theta energy: -55.952
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -757.396761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.396761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.256232 (E_RNA)
where:
Base-Base interactions energy: -503.433
where: short stacking energy: -217.899
Base-Backbone interact. energy: -0.555
local terms energy: -254.268501
where:
bonds (distance) C4'-P energy: -63.841
bonds (distance) P-C4' energy: -48.813
flat angles C4'-P-C4' energy: -59.045
flat angles P-C4'-P energy: -34.308
tors. eta vs tors. theta energy: -48.262
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -715.909377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.909377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.714229 (E_RNA)
where:
Base-Base interactions energy: -479.900
where: short stacking energy: -215.752
Base-Backbone interact. energy: -0.545
local terms energy: -236.269383
where:
bonds (distance) C4'-P energy: -51.179
bonds (distance) P-C4' energy: -53.347
flat angles C4'-P-C4' energy: -55.617
flat angles P-C4'-P energy: -29.578
tors. eta vs tors. theta energy: -46.549
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -707.287005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.287005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.548411 (E_RNA)
where:
Base-Base interactions energy: -481.853
where: short stacking energy: -209.455
Base-Backbone interact. energy: 0.491
local terms energy: -228.186435
where:
bonds (distance) C4'-P energy: -55.123
bonds (distance) P-C4' energy: -55.236
flat angles C4'-P-C4' energy: -44.173
flat angles P-C4'-P energy: -35.817
tors. eta vs tors. theta energy: -37.838
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -644.600553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.600553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.242043 (E_RNA)
where:
Base-Base interactions energy: -438.291
where: short stacking energy: -188.755
Base-Backbone interact. energy: -2.053
local terms energy: -204.898336
where:
bonds (distance) C4'-P energy: -37.190
bonds (distance) P-C4' energy: -46.937
flat angles C4'-P-C4' energy: -51.444
flat angles P-C4'-P energy: -39.109
tors. eta vs tors. theta energy: -30.219
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1098.087528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.087528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.539664 (E_RNA)
where:
Base-Base interactions energy: -778.179
where: short stacking energy: -326.601
Base-Backbone interact. energy: -0.009
local terms energy: -320.351282
where:
bonds (distance) C4'-P energy: -61.449
bonds (distance) P-C4' energy: -55.314
flat angles C4'-P-C4' energy: -79.382
flat angles P-C4'-P energy: -44.256
tors. eta vs tors. theta energy: -79.950
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -999.456055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.456055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.933054 (E_RNA)
where:
Base-Base interactions energy: -683.845
where: short stacking energy: -304.596
Base-Backbone interact. energy: 1.935
local terms energy: -318.023024
where:
bonds (distance) C4'-P energy: -58.043
bonds (distance) P-C4' energy: -63.537
flat angles C4'-P-C4' energy: -72.454
flat angles P-C4'-P energy: -48.210
tors. eta vs tors. theta energy: -75.780
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -986.720656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.720656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.851227 (E_RNA)
where:
Base-Base interactions energy: -672.741
where: short stacking energy: -293.426
Base-Backbone interact. energy: -2.946
local terms energy: -311.164288
where:
bonds (distance) C4'-P energy: -56.537
bonds (distance) P-C4' energy: -57.159
flat angles C4'-P-C4' energy: -70.557
flat angles P-C4'-P energy: -45.167
tors. eta vs tors. theta energy: -81.744
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -965.587144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.587144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.730567 (E_RNA)
where:
Base-Base interactions energy: -667.855
where: short stacking energy: -293.214
Base-Backbone interact. energy: -1.546
local terms energy: -296.329541
where:
bonds (distance) C4'-P energy: -61.709
bonds (distance) P-C4' energy: -60.339
flat angles C4'-P-C4' energy: -63.064
flat angles P-C4'-P energy: -45.290
tors. eta vs tors. theta energy: -65.928
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -891.443121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.443121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.922154 (E_RNA)
where:
Base-Base interactions energy: -597.097
where: short stacking energy: -268.429
Base-Backbone interact. energy: -0.365
local terms energy: -294.460042
where:
bonds (distance) C4'-P energy: -60.645
bonds (distance) P-C4' energy: -62.393
flat angles C4'-P-C4' energy: -65.009
flat angles P-C4'-P energy: -37.320
tors. eta vs tors. theta energy: -69.092
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -794.232830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.232830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.952633 (E_RNA)
where:
Base-Base interactions energy: -539.476
where: short stacking energy: -231.771
Base-Backbone interact. energy: -0.967
local terms energy: -254.509700
where:
bonds (distance) C4'-P energy: -52.180
bonds (distance) P-C4' energy: -50.493
flat angles C4'-P-C4' energy: -60.944
flat angles P-C4'-P energy: -31.664
tors. eta vs tors. theta energy: -59.228
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -758.334779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.334779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.863751 (E_RNA)
where:
Base-Base interactions energy: -503.411
where: short stacking energy: -203.465
Base-Backbone interact. energy: -2.487
local terms energy: -252.965658
where:
bonds (distance) C4'-P energy: -60.925
bonds (distance) P-C4' energy: -55.003
flat angles C4'-P-C4' energy: -56.849
flat angles P-C4'-P energy: -41.031
tors. eta vs tors. theta energy: -39.158
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -737.817211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.817211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.575026 (E_RNA)
where:
Base-Base interactions energy: -511.950
where: short stacking energy: -204.204
Base-Backbone interact. energy: 1.801
local terms energy: -228.426128
where:
bonds (distance) C4'-P energy: -56.300
bonds (distance) P-C4' energy: -47.226
flat angles C4'-P-C4' energy: -62.183
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -37.509
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -670.550043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.550043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.325323 (E_RNA)
where:
Base-Base interactions energy: -462.039
where: short stacking energy: -199.081
Base-Backbone interact. energy: -1.508
local terms energy: -207.778441
where:
bonds (distance) C4'-P energy: -51.745
bonds (distance) P-C4' energy: -55.389
flat angles C4'-P-C4' energy: -46.387
flat angles P-C4'-P energy: -32.725
tors. eta vs tors. theta energy: -21.532
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -661.568928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.568928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.520961 (E_RNA)
where:
Base-Base interactions energy: -444.386
where: short stacking energy: -182.174
Base-Backbone interact. energy: -1.025
local terms energy: -217.110093
where:
bonds (distance) C4'-P energy: -48.334
bonds (distance) P-C4' energy: -52.011
flat angles C4'-P-C4' energy: -50.424
flat angles P-C4'-P energy: -32.992
tors. eta vs tors. theta energy: -33.348
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1108.634457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.634457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.894371 (E_RNA)
where:
Base-Base interactions energy: -783.381
where: short stacking energy: -319.698
Base-Backbone interact. energy: 0.131
local terms energy: -325.644707
where:
bonds (distance) C4'-P energy: -52.130
bonds (distance) P-C4' energy: -69.322
flat angles C4'-P-C4' energy: -69.668
flat angles P-C4'-P energy: -48.883
tors. eta vs tors. theta energy: -85.642
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1021.408010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.408010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.036828 (E_RNA)
where:
Base-Base interactions energy: -715.448
where: short stacking energy: -317.466
Base-Backbone interact. energy: 0.377
local terms energy: -306.966213
where:
bonds (distance) C4'-P energy: -51.449
bonds (distance) P-C4' energy: -69.354
flat angles C4'-P-C4' energy: -71.329
flat angles P-C4'-P energy: -41.767
tors. eta vs tors. theta energy: -73.067
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -994.264466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.264466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.598193 (E_RNA)
where:
Base-Base interactions energy: -687.452
where: short stacking energy: -288.197
Base-Backbone interact. energy: -3.296
local terms energy: -303.850128
where:
bonds (distance) C4'-P energy: -61.463
bonds (distance) P-C4' energy: -64.648
flat angles C4'-P-C4' energy: -66.106
flat angles P-C4'-P energy: -40.245
tors. eta vs tors. theta energy: -71.388
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -960.488774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.488774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.901454 (E_RNA)
where:
Base-Base interactions energy: -672.877
where: short stacking energy: -299.739
Base-Backbone interact. energy: -0.410
local terms energy: -288.615088
where:
bonds (distance) C4'-P energy: -49.377
bonds (distance) P-C4' energy: -56.217
flat angles C4'-P-C4' energy: -69.765
flat angles P-C4'-P energy: -48.842
tors. eta vs tors. theta energy: -64.414
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -838.611432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.611432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.131527 (E_RNA)
where:
Base-Base interactions energy: -563.800
where: short stacking energy: -238.836
Base-Backbone interact. energy: -1.596
local terms energy: -273.736172
where:
bonds (distance) C4'-P energy: -53.157
bonds (distance) P-C4' energy: -62.353
flat angles C4'-P-C4' energy: -66.390
flat angles P-C4'-P energy: -36.675
tors. eta vs tors. theta energy: -55.161
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -842.865865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.865865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.807828 (E_RNA)
where:
Base-Base interactions energy: -569.623
where: short stacking energy: -252.257
Base-Backbone interact. energy: 1.699
local terms energy: -275.883782
where:
bonds (distance) C4'-P energy: -52.039
bonds (distance) P-C4' energy: -65.270
flat angles C4'-P-C4' energy: -62.017
flat angles P-C4'-P energy: -38.629
tors. eta vs tors. theta energy: -57.929
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -781.862800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.862800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.445427 (E_RNA)
where:
Base-Base interactions energy: -521.831
where: short stacking energy: -225.561
Base-Backbone interact. energy: 0.571
local terms energy: -261.185568
where:
bonds (distance) C4'-P energy: -55.204
bonds (distance) P-C4' energy: -65.094
flat angles C4'-P-C4' energy: -53.474
flat angles P-C4'-P energy: -38.887
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -739.722322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.722322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.874047 (E_RNA)
where:
Base-Base interactions energy: -510.502
where: short stacking energy: -224.523
Base-Backbone interact. energy: -0.564
local terms energy: -229.807909
where:
bonds (distance) C4'-P energy: -58.153
bonds (distance) P-C4' energy: -56.819
flat angles C4'-P-C4' energy: -54.590
flat angles P-C4'-P energy: -17.384
tors. eta vs tors. theta energy: -42.863
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -736.776850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.776850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.298961 (E_RNA)
where:
Base-Base interactions energy: -484.842
where: short stacking energy: -213.300
Base-Backbone interact. energy: -1.428
local terms energy: -251.029674
where:
bonds (distance) C4'-P energy: -58.417
bonds (distance) P-C4' energy: -53.210
flat angles C4'-P-C4' energy: -59.832
flat angles P-C4'-P energy: -36.761
tors. eta vs tors. theta energy: -42.809
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: 4
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -655.168287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.168287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.613160 (E_RNA)
where:
Base-Base interactions energy: -441.096
where: short stacking energy: -179.664
Base-Backbone interact. energy: 0.910
local terms energy: -215.427049
where:
bonds (distance) C4'-P energy: -45.385
bonds (distance) P-C4' energy: -65.149
flat angles C4'-P-C4' energy: -41.734
flat angles P-C4'-P energy: -31.568
tors. eta vs tors. theta energy: -31.592
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1099.431587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.431587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.958258 (E_RNA)
where:
Base-Base interactions energy: -783.033
where: short stacking energy: -326.644
Base-Backbone interact. energy: -3.274
local terms energy: -313.651341
where:
bonds (distance) C4'-P energy: -57.947
bonds (distance) P-C4' energy: -69.508
flat angles C4'-P-C4' energy: -67.078
flat angles P-C4'-P energy: -41.659
tors. eta vs tors. theta energy: -77.460
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1033.433610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.433610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.602833 (E_RNA)
where:
Base-Base interactions energy: -719.205
where: short stacking energy: -304.000
Base-Backbone interact. energy: 1.438
local terms energy: -315.835914
where:
bonds (distance) C4'-P energy: -53.332
bonds (distance) P-C4' energy: -64.608
flat angles C4'-P-C4' energy: -69.577
flat angles P-C4'-P energy: -49.949
tors. eta vs tors. theta energy: -78.371
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -960.418721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.418721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.936867 (E_RNA)
where:
Base-Base interactions energy: -667.289
where: short stacking energy: -288.635
Base-Backbone interact. energy: -2.301
local terms energy: -291.346558
where:
bonds (distance) C4'-P energy: -58.449
bonds (distance) P-C4' energy: -59.986
flat angles C4'-P-C4' energy: -65.115
flat angles P-C4'-P energy: -40.509
tors. eta vs tors. theta energy: -67.287
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -961.096408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.096408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.299958 (E_RNA)
where:
Base-Base interactions energy: -662.910
where: short stacking energy: -272.677
Base-Backbone interact. energy: -2.953
local terms energy: -295.437080
where:
bonds (distance) C4'-P energy: -59.217
bonds (distance) P-C4' energy: -61.333
flat angles C4'-P-C4' energy: -63.671
flat angles P-C4'-P energy: -43.219
tors. eta vs tors. theta energy: -67.998
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -904.361678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.361678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.696754 (E_RNA)
where:
Base-Base interactions energy: -603.415
where: short stacking energy: -277.367
Base-Backbone interact. energy: -3.068
local terms energy: -298.214198
where:
bonds (distance) C4'-P energy: -59.451
bonds (distance) P-C4' energy: -56.299
flat angles C4'-P-C4' energy: -70.597
flat angles P-C4'-P energy: -35.625
tors. eta vs tors. theta energy: -76.242
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -789.468344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.468344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.856589 (E_RNA)
where:
Base-Base interactions energy: -518.781
where: short stacking energy: -215.129
Base-Backbone interact. energy: -1.180
local terms energy: -269.896232
where:
bonds (distance) C4'-P energy: -54.477
bonds (distance) P-C4' energy: -63.850
flat angles C4'-P-C4' energy: -64.571
flat angles P-C4'-P energy: -34.811
tors. eta vs tors. theta energy: -52.187
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -792.701524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.701524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.426758 (E_RNA)
where:
Base-Base interactions energy: -543.722
where: short stacking energy: -218.433
Base-Backbone interact. energy: -0.242
local terms energy: -249.462483
where:
bonds (distance) C4'-P energy: -50.775
bonds (distance) P-C4' energy: -53.346
flat angles C4'-P-C4' energy: -64.764
flat angles P-C4'-P energy: -35.734
tors. eta vs tors. theta energy: -44.843
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -746.047924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.047924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.631508 (E_RNA)
where:
Base-Base interactions energy: -492.582
where: short stacking energy: -208.234
Base-Backbone interact. energy: 0.975
local terms energy: -255.024122
where:
bonds (distance) C4'-P energy: -58.676
bonds (distance) P-C4' energy: -61.368
flat angles C4'-P-C4' energy: -57.369
flat angles P-C4'-P energy: -39.545
tors. eta vs tors. theta energy: -38.065
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -683.891727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.891727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.704081 (E_RNA)
where:
Base-Base interactions energy: -457.460
where: short stacking energy: -202.967
Base-Backbone interact. energy: 0.894
local terms energy: -228.137673
where:
bonds (distance) C4'-P energy: -38.596
bonds (distance) P-C4' energy: -53.363
flat angles C4'-P-C4' energy: -65.365
flat angles P-C4'-P energy: -28.946
tors. eta vs tors. theta energy: -41.867
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: 10, replica: 4
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -649.695651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.695651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.030647 (E_RNA)
where:
Base-Base interactions energy: -437.535
where: short stacking energy: -166.151
Base-Backbone interact. energy: -0.161
local terms energy: -212.334812
where:
bonds (distance) C4'-P energy: -51.178
bonds (distance) P-C4' energy: -53.023
flat angles C4'-P-C4' energy: -56.552
flat angles P-C4'-P energy: -30.492
tors. eta vs tors. theta energy: -21.090
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1112.012372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.012372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.847576 (E_RNA)
where:
Base-Base interactions energy: -802.539
where: short stacking energy: -329.488
Base-Backbone interact. energy: 0.602
local terms energy: -310.910096
where:
bonds (distance) C4'-P energy: -60.323
bonds (distance) P-C4' energy: -59.197
flat angles C4'-P-C4' energy: -70.467
flat angles P-C4'-P energy: -41.851
tors. eta vs tors. theta energy: -79.072
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1027.003071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.429676 (E_RNA)
where:
Base-Base interactions energy: -718.226
where: short stacking energy: -314.714
Base-Backbone interact. energy: -1.156
local terms energy: -308.047721
where:
bonds (distance) C4'-P energy: -53.939
bonds (distance) P-C4' energy: -72.072
flat angles C4'-P-C4' energy: -61.288
flat angles P-C4'-P energy: -40.039
tors. eta vs tors. theta energy: -80.709
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -976.557729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.557729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.439471 (E_RNA)
where:
Base-Base interactions energy: -670.418
where: short stacking energy: -291.275
Base-Backbone interact. energy: -0.681
local terms energy: -306.340146
where:
bonds (distance) C4'-P energy: -56.564
bonds (distance) P-C4' energy: -56.633
flat angles C4'-P-C4' energy: -72.368
flat angles P-C4'-P energy: -40.103
tors. eta vs tors. theta energy: -80.673
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -931.544574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.544574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.358073 (E_RNA)
where:
Base-Base interactions energy: -641.831
where: short stacking energy: -286.046
Base-Backbone interact. energy: 0.133
local terms energy: -290.660456
where:
bonds (distance) C4'-P energy: -57.600
bonds (distance) P-C4' energy: -53.393
flat angles C4'-P-C4' energy: -70.265
flat angles P-C4'-P energy: -36.084
tors. eta vs tors. theta energy: -73.320
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -888.606994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.606994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.201536 (E_RNA)
where:
Base-Base interactions energy: -607.646
where: short stacking energy: -264.302
Base-Backbone interact. energy: -0.171
local terms energy: -281.384048
where:
bonds (distance) C4'-P energy: -61.707
bonds (distance) P-C4' energy: -64.139
flat angles C4'-P-C4' energy: -58.108
flat angles P-C4'-P energy: -35.976
tors. eta vs tors. theta energy: -61.453
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -847.166910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.166910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.968870 (E_RNA)
where:
Base-Base interactions energy: -552.616
where: short stacking energy: -241.085
Base-Backbone interact. energy: 1.273
local terms energy: -296.626143
where:
bonds (distance) C4'-P energy: -62.956
bonds (distance) P-C4' energy: -69.623
flat angles C4'-P-C4' energy: -73.128
flat angles P-C4'-P energy: -34.951
tors. eta vs tors. theta energy: -55.968
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -776.365183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.365183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.925552 (E_RNA)
where:
Base-Base interactions energy: -542.411
where: short stacking energy: -216.875
Base-Backbone interact. energy: 2.444
local terms energy: -236.958476
where:
bonds (distance) C4'-P energy: -40.809
bonds (distance) P-C4' energy: -54.447
flat angles C4'-P-C4' energy: -64.373
flat angles P-C4'-P energy: -30.519
tors. eta vs tors. theta energy: -46.811
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -755.786993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.786993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.391499 (E_RNA)
where:
Base-Base interactions energy: -515.278
where: short stacking energy: -225.434
Base-Backbone interact. energy: -0.988
local terms energy: -240.124969
where:
bonds (distance) C4'-P energy: -48.438
bonds (distance) P-C4' energy: -48.697
flat angles C4'-P-C4' energy: -59.599
flat angles P-C4'-P energy: -34.494
tors. eta vs tors. theta energy: -48.897
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -676.870474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.419417 (E_RNA)
where:
Base-Base interactions energy: -463.845
where: short stacking energy: -184.281
Base-Backbone interact. energy: -0.055
local terms energy: -217.518865
where:
bonds (distance) C4'-P energy: -61.621
bonds (distance) P-C4' energy: -51.826
flat angles C4'-P-C4' energy: -48.553
flat angles P-C4'-P energy: -37.635
tors. eta vs tors. theta energy: -17.884
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: 10, replica: 4
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -662.514848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.514848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.157782 (E_RNA)
where:
Base-Base interactions energy: -468.451
where: short stacking energy: -187.619
Base-Backbone interact. energy: 3.477
local terms energy: -198.184105
where:
bonds (distance) C4'-P energy: -56.533
bonds (distance) P-C4' energy: -53.624
flat angles C4'-P-C4' energy: -38.916
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -33.919
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1123.209300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.209300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.971535 (E_RNA)
where:
Base-Base interactions energy: -804.311
where: short stacking energy: -330.818
Base-Backbone interact. energy: -2.701
local terms energy: -317.959042
where:
bonds (distance) C4'-P energy: -59.046
bonds (distance) P-C4' energy: -64.695
flat angles C4'-P-C4' energy: -73.877
flat angles P-C4'-P energy: -43.458
tors. eta vs tors. theta energy: -76.882
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1037.614618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.614618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.549191 (E_RNA)
where:
Base-Base interactions energy: -715.102
where: short stacking energy: -309.342
Base-Backbone interact. energy: -2.125
local terms energy: -321.322050
where:
bonds (distance) C4'-P energy: -65.944
bonds (distance) P-C4' energy: -69.329
flat angles C4'-P-C4' energy: -68.170
flat angles P-C4'-P energy: -42.117
tors. eta vs tors. theta energy: -75.762
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -966.978397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.978397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.687392 (E_RNA)
where:
Base-Base interactions energy: -670.082
where: short stacking energy: -277.746
Base-Backbone interact. energy: -0.363
local terms energy: -297.242977
where:
bonds (distance) C4'-P energy: -58.784
bonds (distance) P-C4' energy: -60.789
flat angles C4'-P-C4' energy: -61.916
flat angles P-C4'-P energy: -45.386
tors. eta vs tors. theta energy: -70.367
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -941.568305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.568305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.731437 (E_RNA)
where:
Base-Base interactions energy: -646.626
where: short stacking energy: -292.502
Base-Backbone interact. energy: -1.572
local terms energy: -293.533601
where:
bonds (distance) C4'-P energy: -59.014
bonds (distance) P-C4' energy: -66.322
flat angles C4'-P-C4' energy: -50.467
flat angles P-C4'-P energy: -40.582
tors. eta vs tors. theta energy: -77.148
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -896.336972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.336972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.208719 (E_RNA)
where:
Base-Base interactions energy: -595.338
where: short stacking energy: -255.110
Base-Backbone interact. energy: -1.145
local terms energy: -300.725974
where:
bonds (distance) C4'-P energy: -67.535
bonds (distance) P-C4' energy: -57.650
flat angles C4'-P-C4' energy: -62.987
flat angles P-C4'-P energy: -42.657
tors. eta vs tors. theta energy: -69.897
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -814.990774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.990774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.356790 (E_RNA)
where:
Base-Base interactions energy: -557.859
where: short stacking energy: -241.428
Base-Backbone interact. energy: 3.852
local terms energy: -261.349320
where:
bonds (distance) C4'-P energy: -53.382
bonds (distance) P-C4' energy: -59.475
flat angles C4'-P-C4' energy: -63.268
flat angles P-C4'-P energy: -29.966
tors. eta vs tors. theta energy: -55.259
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -824.509893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.509893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.670465 (E_RNA)
where:
Base-Base interactions energy: -585.667
where: short stacking energy: -246.073
Base-Backbone interact. energy: -1.226
local terms energy: -237.777369
where:
bonds (distance) C4'-P energy: -38.774
bonds (distance) P-C4' energy: -57.083
flat angles C4'-P-C4' energy: -52.099
flat angles P-C4'-P energy: -33.872
tors. eta vs tors. theta energy: -55.949
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -750.132690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.132690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.346151 (E_RNA)
where:
Base-Base interactions energy: -507.373
where: short stacking energy: -205.991
Base-Backbone interact. energy: -0.575
local terms energy: -242.397773
where:
bonds (distance) C4'-P energy: -59.396
bonds (distance) P-C4' energy: -57.774
flat angles C4'-P-C4' energy: -47.889
flat angles P-C4'-P energy: -34.531
tors. eta vs tors. theta energy: -42.807
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -738.231039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.231039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.635111 (E_RNA)
where:
Base-Base interactions energy: -515.191
where: short stacking energy: -224.712
Base-Backbone interact. energy: -1.344
local terms energy: -222.100564
where:
bonds (distance) C4'-P energy: -50.974
bonds (distance) P-C4' energy: -44.110
flat angles C4'-P-C4' energy: -50.716
flat angles P-C4'-P energy: -30.898
tors. eta vs tors. theta energy: -45.403
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -664.812697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.812697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.663462 (E_RNA)
where:
Base-Base interactions energy: -455.124
where: short stacking energy: -204.599
Base-Backbone interact. energy: -0.902
local terms energy: -209.637397
where:
bonds (distance) C4'-P energy: -36.886
bonds (distance) P-C4' energy: -53.887
flat angles C4'-P-C4' energy: -59.430
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -33.944
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1104.741461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.741461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.625745 (E_RNA)
where:
Base-Base interactions energy: -789.369
where: short stacking energy: -304.918
Base-Backbone interact. energy: -2.216
local terms energy: -314.040456
where:
bonds (distance) C4'-P energy: -70.054
bonds (distance) P-C4' energy: -60.286
flat angles C4'-P-C4' energy: -63.386
flat angles P-C4'-P energy: -46.123
tors. eta vs tors. theta energy: -74.192
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1054.194875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.194875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.376020 (E_RNA)
where:
Base-Base interactions energy: -737.144
where: short stacking energy: -311.138
Base-Backbone interact. energy: -0.677
local terms energy: -316.554933
where:
bonds (distance) C4'-P energy: -56.515
bonds (distance) P-C4' energy: -65.455
flat angles C4'-P-C4' energy: -75.847
flat angles P-C4'-P energy: -33.002
tors. eta vs tors. theta energy: -85.736
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -982.374875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.374875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.702725 (E_RNA)
where:
Base-Base interactions energy: -663.118
where: short stacking energy: -272.150
Base-Backbone interact. energy: -3.323
local terms energy: -316.261139
where:
bonds (distance) C4'-P energy: -68.783
bonds (distance) P-C4' energy: -59.855
flat angles C4'-P-C4' energy: -58.815
flat angles P-C4'-P energy: -53.387
tors. eta vs tors. theta energy: -75.422
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -956.862135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.862135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.519866 (E_RNA)
where:
Base-Base interactions energy: -660.974
where: short stacking energy: -277.417
Base-Backbone interact. energy: -1.827
local terms energy: -297.718282
where:
bonds (distance) C4'-P energy: -59.799
bonds (distance) P-C4' energy: -67.589
flat angles C4'-P-C4' energy: -63.354
flat angles P-C4'-P energy: -34.953
tors. eta vs tors. theta energy: -72.023
Dist. restrs. and SS energy: 3.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -900.738306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.738306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.270371 (E_RNA)
where:
Base-Base interactions energy: -624.808
where: short stacking energy: -277.546
Base-Backbone interact. energy: 2.192
local terms energy: -278.653619
where:
bonds (distance) C4'-P energy: -39.788
bonds (distance) P-C4' energy: -60.051
flat angles C4'-P-C4' energy: -72.634
flat angles P-C4'-P energy: -43.766
tors. eta vs tors. theta energy: -62.415
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -826.422885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.422885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.181825 (E_RNA)
where:
Base-Base interactions energy: -536.804
where: short stacking energy: -239.442
Base-Backbone interact. energy: -1.417
local terms energy: -288.960957
where:
bonds (distance) C4'-P energy: -57.641
bonds (distance) P-C4' energy: -67.470
flat angles C4'-P-C4' energy: -68.513
flat angles P-C4'-P energy: -41.916
tors. eta vs tors. theta energy: -53.421
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -806.972659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.972659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.415085 (E_RNA)
where:
Base-Base interactions energy: -540.236
where: short stacking energy: -216.855
Base-Backbone interact. energy: -2.067
local terms energy: -266.111804
where:
bonds (distance) C4'-P energy: -60.673
bonds (distance) P-C4' energy: -60.439
flat angles C4'-P-C4' energy: -59.137
flat angles P-C4'-P energy: -36.837
tors. eta vs tors. theta energy: -49.026
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -715.624633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.624633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.797854 (E_RNA)
where:
Base-Base interactions energy: -483.897
where: short stacking energy: -198.961
Base-Backbone interact. energy: -0.233
local terms energy: -233.667039
where:
bonds (distance) C4'-P energy: -49.992
bonds (distance) P-C4' energy: -63.517
flat angles C4'-P-C4' energy: -42.174
flat angles P-C4'-P energy: -36.220
tors. eta vs tors. theta energy: -41.764
Dist. restrs. and SS energy: 2.173 (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: 7
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -738.968889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.968889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.640997 (E_RNA)
where:
Base-Base interactions energy: -501.920
where: short stacking energy: -211.511
Base-Backbone interact. energy: -0.064
local terms energy: -237.657239
where:
bonds (distance) C4'-P energy: -50.123
bonds (distance) P-C4' energy: -49.834
flat angles C4'-P-C4' energy: -50.818
flat angles P-C4'-P energy: -43.157
tors. eta vs tors. theta energy: -43.724
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -642.298737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.298737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.176994 (E_RNA)
where:
Base-Base interactions energy: -440.916
where: short stacking energy: -181.389
Base-Backbone interact. energy: 1.933
local terms energy: -204.194526
where:
bonds (distance) C4'-P energy: -51.494
bonds (distance) P-C4' energy: -41.952
flat angles C4'-P-C4' energy: -64.221
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -26.750
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1117.082556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.082556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.082929 (E_RNA)
where:
Base-Base interactions energy: -801.246
where: short stacking energy: -316.880
Base-Backbone interact. energy: -2.550
local terms energy: -314.287243
where:
bonds (distance) C4'-P energy: -63.785
bonds (distance) P-C4' energy: -59.181
flat angles C4'-P-C4' energy: -73.685
flat angles P-C4'-P energy: -42.363
tors. eta vs tors. theta energy: -75.273
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1025.942626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.942626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.513092 (E_RNA)
where:
Base-Base interactions energy: -699.489
where: short stacking energy: -316.084
Base-Backbone interact. energy: 0.021
local terms energy: -327.045316
where:
bonds (distance) C4'-P energy: -61.363
bonds (distance) P-C4' energy: -67.807
flat angles C4'-P-C4' energy: -64.154
flat angles P-C4'-P energy: -44.661
tors. eta vs tors. theta energy: -89.060
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -984.919848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.919848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.308240 (E_RNA)
where:
Base-Base interactions energy: -674.250
where: short stacking energy: -282.227
Base-Backbone interact. energy: -0.707
local terms energy: -310.351106
where:
bonds (distance) C4'-P energy: -61.419
bonds (distance) P-C4' energy: -65.178
flat angles C4'-P-C4' energy: -68.692
flat angles P-C4'-P energy: -46.171
tors. eta vs tors. theta energy: -68.890
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -951.451647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.451647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.419443 (E_RNA)
where:
Base-Base interactions energy: -636.377
where: short stacking energy: -267.934
Base-Backbone interact. energy: -0.804
local terms energy: -315.238469
where:
bonds (distance) C4'-P energy: -53.449
bonds (distance) P-C4' energy: -70.205
flat angles C4'-P-C4' energy: -69.855
flat angles P-C4'-P energy: -48.057
tors. eta vs tors. theta energy: -73.672
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -886.427199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.427199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.907050 (E_RNA)
where:
Base-Base interactions energy: -615.705
where: short stacking energy: -264.279
Base-Backbone interact. energy: 0.816
local terms energy: -272.018502
where:
bonds (distance) C4'-P energy: -38.904
bonds (distance) P-C4' energy: -63.242
flat angles C4'-P-C4' energy: -71.922
flat angles P-C4'-P energy: -34.601
tors. eta vs tors. theta energy: -63.350
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -868.251728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.251728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.573314 (E_RNA)
where:
Base-Base interactions energy: -602.342
where: short stacking energy: -258.662
Base-Backbone interact. energy: -0.449
local terms energy: -265.782802
where:
bonds (distance) C4'-P energy: -40.885
bonds (distance) P-C4' energy: -61.469
flat angles C4'-P-C4' energy: -63.344
flat angles P-C4'-P energy: -43.961
tors. eta vs tors. theta energy: -56.124
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -822.468533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.468533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.525663 (E_RNA)
where:
Base-Base interactions energy: -548.788
where: short stacking energy: -242.591
Base-Backbone interact. energy: -1.795
local terms energy: -272.942769
where:
bonds (distance) C4'-P energy: -49.951
bonds (distance) P-C4' energy: -53.540
flat angles C4'-P-C4' energy: -61.665
flat angles P-C4'-P energy: -44.838
tors. eta vs tors. theta energy: -62.948
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -719.057081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.057081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.233860 (E_RNA)
where:
Base-Base interactions energy: -485.265
where: short stacking energy: -225.865
Base-Backbone interact. energy: 2.273
local terms energy: -236.242287
where:
bonds (distance) C4'-P energy: -52.072
bonds (distance) P-C4' energy: -42.684
flat angles C4'-P-C4' energy: -63.969
flat angles P-C4'-P energy: -27.784
tors. eta vs tors. theta energy: -49.733
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -700.991269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.991269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.849398 (E_RNA)
where:
Base-Base interactions energy: -470.266
where: short stacking energy: -190.271
Base-Backbone interact. energy: -0.650
local terms energy: -230.933130
where:
bonds (distance) C4'-P energy: -60.979
bonds (distance) P-C4' energy: -40.181
flat angles C4'-P-C4' energy: -55.400
flat angles P-C4'-P energy: -36.998
tors. eta vs tors. theta energy: -37.374
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -647.074156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.074156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.124017 (E_RNA)
where:
Base-Base interactions energy: -433.736
where: short stacking energy: -172.892
Base-Backbone interact. energy: 1.430
local terms energy: -215.817668
where:
bonds (distance) C4'-P energy: -58.850
bonds (distance) P-C4' energy: -55.975
flat angles C4'-P-C4' energy: -55.506
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -22.042
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1101.330175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.330175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.772660 (E_RNA)
where:
Base-Base interactions energy: -785.629
where: short stacking energy: -297.203
Base-Backbone interact. energy: -0.275
local terms energy: -315.868668
where:
bonds (distance) C4'-P energy: -69.496
bonds (distance) P-C4' energy: -68.641
flat angles C4'-P-C4' energy: -59.949
flat angles P-C4'-P energy: -46.467
tors. eta vs tors. theta energy: -71.316
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1037.303378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.303378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.861151 (E_RNA)
where:
Base-Base interactions energy: -708.130
where: short stacking energy: -306.982
Base-Backbone interact. energy: 0.777
local terms energy: -330.508027
where:
bonds (distance) C4'-P energy: -69.009
bonds (distance) P-C4' energy: -68.647
flat angles C4'-P-C4' energy: -69.894
flat angles P-C4'-P energy: -35.104
tors. eta vs tors. theta energy: -87.854
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -998.542057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.542057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.706639 (E_RNA)
where:
Base-Base interactions energy: -688.799
where: short stacking energy: -300.339
Base-Backbone interact. energy: -1.420
local terms energy: -308.487370
where:
bonds (distance) C4'-P energy: -61.714
bonds (distance) P-C4' energy: -54.729
flat angles C4'-P-C4' energy: -68.324
flat angles P-C4'-P energy: -47.852
tors. eta vs tors. theta energy: -75.868
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -979.038601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.038601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.618081 (E_RNA)
where:
Base-Base interactions energy: -659.782
where: short stacking energy: -283.345
Base-Backbone interact. energy: -1.663
local terms energy: -320.172878
where:
bonds (distance) C4'-P energy: -62.502
bonds (distance) P-C4' energy: -62.432
flat angles C4'-P-C4' energy: -69.311
flat angles P-C4'-P energy: -47.771
tors. eta vs tors. theta energy: -78.158
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -892.417319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.417319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.479684 (E_RNA)
where:
Base-Base interactions energy: -615.505
where: short stacking energy: -268.530
Base-Backbone interact. energy: -0.532
local terms energy: -276.441999
where:
bonds (distance) C4'-P energy: -57.961
bonds (distance) P-C4' energy: -53.903
flat angles C4'-P-C4' energy: -59.922
flat angles P-C4'-P energy: -44.411
tors. eta vs tors. theta energy: -60.244
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -845.698116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.698116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.266187 (E_RNA)
where:
Base-Base interactions energy: -582.402
where: short stacking energy: -246.272
Base-Backbone interact. energy: -0.215
local terms energy: -263.649001
where:
bonds (distance) C4'-P energy: -51.424
bonds (distance) P-C4' energy: -60.422
flat angles C4'-P-C4' energy: -61.675
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -65.687
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -791.772455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.150179 (E_RNA)
where:
Base-Base interactions energy: -529.254
where: short stacking energy: -221.579
Base-Backbone interact. energy: -3.175
local terms energy: -259.721233
where:
bonds (distance) C4'-P energy: -60.548
bonds (distance) P-C4' energy: -52.471
flat angles C4'-P-C4' energy: -63.478
flat angles P-C4'-P energy: -42.993
tors. eta vs tors. theta energy: -40.231
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -715.820144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.820144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.189226 (E_RNA)
where:
Base-Base interactions energy: -479.546
where: short stacking energy: -211.091
Base-Backbone interact. energy: -2.322
local terms energy: -234.321706
where:
bonds (distance) C4'-P energy: -47.133
bonds (distance) P-C4' energy: -47.342
flat angles C4'-P-C4' energy: -58.558
flat angles P-C4'-P energy: -41.034
tors. eta vs tors. theta energy: -40.255
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -701.949034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.949034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.579304 (E_RNA)
where:
Base-Base interactions energy: -488.323
where: short stacking energy: -219.959
Base-Backbone interact. energy: 1.472
local terms energy: -215.728762
where:
bonds (distance) C4'-P energy: -52.250
bonds (distance) P-C4' energy: -53.610
flat angles C4'-P-C4' energy: -42.739
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -43.506
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -658.407386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.407386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.349138 (E_RNA)
where:
Base-Base interactions energy: -465.323
where: short stacking energy: -188.753
Base-Backbone interact. energy: -1.147
local terms energy: -192.879197
where:
bonds (distance) C4'-P energy: -39.799
bonds (distance) P-C4' energy: -37.111
flat angles C4'-P-C4' energy: -48.576
flat angles P-C4'-P energy: -33.407
tors. eta vs tors. theta energy: -33.987
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1116.243738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.243738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.406071 (E_RNA)
where:
Base-Base interactions energy: -793.211
where: short stacking energy: -304.485
Base-Backbone interact. energy: -0.223
local terms energy: -323.971682
where:
bonds (distance) C4'-P energy: -59.180
bonds (distance) P-C4' energy: -66.715
flat angles C4'-P-C4' energy: -71.797
flat angles P-C4'-P energy: -48.907
tors. eta vs tors. theta energy: -77.374
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1033.370005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.370005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.607077 (E_RNA)
where:
Base-Base interactions energy: -721.280
where: short stacking energy: -307.886
Base-Backbone interact. energy: 2.237
local terms energy: -314.563929
where:
bonds (distance) C4'-P energy: -56.072
bonds (distance) P-C4' energy: -69.640
flat angles C4'-P-C4' energy: -75.874
flat angles P-C4'-P energy: -34.532
tors. eta vs tors. theta energy: -78.446
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -984.155012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.155012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.125676 (E_RNA)
where:
Base-Base interactions energy: -704.840
where: short stacking energy: -298.530
Base-Backbone interact. energy: 2.455
local terms energy: -284.740785
where:
bonds (distance) C4'-P energy: -50.446
bonds (distance) P-C4' energy: -60.446
flat angles C4'-P-C4' energy: -57.574
flat angles P-C4'-P energy: -41.656
tors. eta vs tors. theta energy: -74.619
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1008.232695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.232695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.477987 (E_RNA)
where:
Base-Base interactions energy: -675.333
where: short stacking energy: -284.648
Base-Backbone interact. energy: -3.889
local terms energy: -331.255980
where:
bonds (distance) C4'-P energy: -65.116
bonds (distance) P-C4' energy: -66.723
flat angles C4'-P-C4' energy: -74.609
flat angles P-C4'-P energy: -51.647
tors. eta vs tors. theta energy: -73.160
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -870.368053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.368053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.849434 (E_RNA)
where:
Base-Base interactions energy: -590.186
where: short stacking energy: -265.782
Base-Backbone interact. energy: 0.952
local terms energy: -281.615579
where:
bonds (distance) C4'-P energy: -50.800
bonds (distance) P-C4' energy: -55.423
flat angles C4'-P-C4' energy: -62.808
flat angles P-C4'-P energy: -49.111
tors. eta vs tors. theta energy: -63.474
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -758.472953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.472953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.321993 (E_RNA)
where:
Base-Base interactions energy: -516.240
where: short stacking energy: -220.280
Base-Backbone interact. energy: 1.698
local terms energy: -244.780134
where:
bonds (distance) C4'-P energy: -50.629
bonds (distance) P-C4' energy: -62.511
flat angles C4'-P-C4' energy: -51.556
flat angles P-C4'-P energy: -37.485
tors. eta vs tors. theta energy: -42.599
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -786.800009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.800009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.133744 (E_RNA)
where:
Base-Base interactions energy: -523.148
where: short stacking energy: -232.013
Base-Backbone interact. energy: -0.959
local terms energy: -263.026957
where:
bonds (distance) C4'-P energy: -48.151
bonds (distance) P-C4' energy: -57.341
flat angles C4'-P-C4' energy: -69.496
flat angles P-C4'-P energy: -39.661
tors. eta vs tors. theta energy: -48.377
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -747.444727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.444727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.975146 (E_RNA)
where:
Base-Base interactions energy: -506.673
where: short stacking energy: -226.970
Base-Backbone interact. energy: -0.164
local terms energy: -241.138224
where:
bonds (distance) C4'-P energy: -52.310
bonds (distance) P-C4' energy: -44.725
flat angles C4'-P-C4' energy: -53.359
flat angles P-C4'-P energy: -38.021
tors. eta vs tors. theta energy: -52.724
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -668.354043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.354043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.408700 (E_RNA)
where:
Base-Base interactions energy: -439.217
where: short stacking energy: -182.496
Base-Backbone interact. energy: -1.667
local terms energy: -228.524538
where:
bonds (distance) C4'-P energy: -49.663
bonds (distance) P-C4' energy: -60.362
flat angles C4'-P-C4' energy: -56.925
flat angles P-C4'-P energy: -41.243
tors. eta vs tors. theta energy: -20.331
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -656.665987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.665987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.434161 (E_RNA)
where:
Base-Base interactions energy: -446.945
where: short stacking energy: -176.789
Base-Backbone interact. energy: -2.596
local terms energy: -207.893433
where:
bonds (distance) C4'-P energy: -57.594
bonds (distance) P-C4' energy: -51.303
flat angles C4'-P-C4' energy: -47.336
flat angles P-C4'-P energy: -28.104
tors. eta vs tors. theta energy: -23.557
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1108.527025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.527025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.184397 (E_RNA)
where:
Base-Base interactions energy: -782.133
where: short stacking energy: -303.620
Base-Backbone interact. energy: -0.427
local terms energy: -326.624212
where:
bonds (distance) C4'-P energy: -61.337
bonds (distance) P-C4' energy: -64.253
flat angles C4'-P-C4' energy: -70.004
flat angles P-C4'-P energy: -50.070
tors. eta vs tors. theta energy: -80.960
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1026.698626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.698626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.868299 (E_RNA)
where:
Base-Base interactions energy: -696.222
where: short stacking energy: -323.091
Base-Backbone interact. energy: -2.090
local terms energy: -328.556434
where:
bonds (distance) C4'-P energy: -64.879
bonds (distance) P-C4' energy: -65.861
flat angles C4'-P-C4' energy: -69.646
flat angles P-C4'-P energy: -47.148
tors. eta vs tors. theta energy: -81.022
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -983.797050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.797050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.862006 (E_RNA)
where:
Base-Base interactions energy: -689.160
where: short stacking energy: -297.164
Base-Backbone interact. energy: -0.478
local terms energy: -294.223413
where:
bonds (distance) C4'-P energy: -60.756
bonds (distance) P-C4' energy: -61.371
flat angles C4'-P-C4' energy: -56.322
flat angles P-C4'-P energy: -44.613
tors. eta vs tors. theta energy: -71.163
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -944.749532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.749532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.875369 (E_RNA)
where:
Base-Base interactions energy: -654.991
where: short stacking energy: -255.498
Base-Backbone interact. energy: -0.703
local terms energy: -292.180646
where:
bonds (distance) C4'-P energy: -60.671
bonds (distance) P-C4' energy: -68.987
flat angles C4'-P-C4' energy: -57.495
flat angles P-C4'-P energy: -38.081
tors. eta vs tors. theta energy: -66.948
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -882.960636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.960636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.269636 (E_RNA)
where:
Base-Base interactions energy: -601.653
where: short stacking energy: -266.458
Base-Backbone interact. energy: -0.898
local terms energy: -280.718903
where:
bonds (distance) C4'-P energy: -56.279
bonds (distance) P-C4' energy: -57.754
flat angles C4'-P-C4' energy: -63.971
flat angles P-C4'-P energy: -47.367
tors. eta vs tors. theta energy: -55.348
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -769.908370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.908370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.429332 (E_RNA)
where:
Base-Base interactions energy: -521.666
where: short stacking energy: -234.173
Base-Backbone interact. energy: 3.937
local terms energy: -252.700749
where:
bonds (distance) C4'-P energy: -49.712
bonds (distance) P-C4' energy: -59.102
flat angles C4'-P-C4' energy: -62.476
flat angles P-C4'-P energy: -43.073
tors. eta vs tors. theta energy: -38.338
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -847.777185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.777185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.362609 (E_RNA)
where:
Base-Base interactions energy: -578.977
where: short stacking energy: -248.875
Base-Backbone interact. energy: 1.949
local terms energy: -271.334479
where:
bonds (distance) C4'-P energy: -61.708
bonds (distance) P-C4' energy: -58.058
flat angles C4'-P-C4' energy: -64.294
flat angles P-C4'-P energy: -30.311
tors. eta vs tors. theta energy: -56.964
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -765.616615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.616615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.991757 (E_RNA)
where:
Base-Base interactions energy: -514.904
where: short stacking energy: -209.182
Base-Backbone interact. energy: -1.265
local terms energy: -252.823110
where:
bonds (distance) C4'-P energy: -48.309
bonds (distance) P-C4' energy: -53.040
flat angles C4'-P-C4' energy: -57.539
flat angles P-C4'-P energy: -45.465
tors. eta vs tors. theta energy: -48.470
Dist. restrs. and SS energy: 3.375 (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: 4
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -680.258855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.258855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.529772 (E_RNA)
where:
Base-Base interactions energy: -461.214
where: short stacking energy: -195.788
Base-Backbone interact. energy: 0.819
local terms energy: -220.135462
where:
bonds (distance) C4'-P energy: -49.755
bonds (distance) P-C4' energy: -62.309
flat angles C4'-P-C4' energy: -53.567
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -31.450
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -637.006482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.006482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.871364 (E_RNA)
where:
Base-Base interactions energy: -415.807
where: short stacking energy: -166.962
Base-Backbone interact. energy: -1.159
local terms energy: -220.905391
where:
bonds (distance) C4'-P energy: -57.070
bonds (distance) P-C4' energy: -58.751
flat angles C4'-P-C4' energy: -52.185
flat angles P-C4'-P energy: -27.730
tors. eta vs tors. theta energy: -25.170
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1111.863947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.863947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.137188 (E_RNA)
where:
Base-Base interactions energy: -787.433
where: short stacking energy: -310.030
Base-Backbone interact. energy: -2.032
local terms energy: -322.672333
where:
bonds (distance) C4'-P energy: -55.369
bonds (distance) P-C4' energy: -65.181
flat angles C4'-P-C4' energy: -76.658
flat angles P-C4'-P energy: -45.002
tors. eta vs tors. theta energy: -80.463
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1023.137474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.137474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.973283 (E_RNA)
where:
Base-Base interactions energy: -707.223
where: short stacking energy: -295.741
Base-Backbone interact. energy: -0.818
local terms energy: -318.932270
where:
bonds (distance) C4'-P energy: -60.843
bonds (distance) P-C4' energy: -65.354
flat angles C4'-P-C4' energy: -69.312
flat angles P-C4'-P energy: -40.230
tors. eta vs tors. theta energy: -83.193
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: 5
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -993.676168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.676168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.219411 (E_RNA)
where:
Base-Base interactions energy: -666.753
where: short stacking energy: -298.442
Base-Backbone interact. energy: -1.486
local terms energy: -325.979667
where:
bonds (distance) C4'-P energy: -67.498
bonds (distance) P-C4' energy: -66.562
flat angles C4'-P-C4' energy: -75.557
flat angles P-C4'-P energy: -39.641
tors. eta vs tors. theta energy: -76.721
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -920.683101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.683101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.676847 (E_RNA)
where:
Base-Base interactions energy: -639.250
where: short stacking energy: -248.758
Base-Backbone interact. energy: 0.441
local terms energy: -283.867248
where:
bonds (distance) C4'-P energy: -58.894
bonds (distance) P-C4' energy: -63.082
flat angles C4'-P-C4' energy: -61.135
flat angles P-C4'-P energy: -40.378
tors. eta vs tors. theta energy: -60.378
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -893.975933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.975933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.286395 (E_RNA)
where:
Base-Base interactions energy: -617.442
where: short stacking energy: -278.118
Base-Backbone interact. energy: -1.477
local terms energy: -275.366465
where:
bonds (distance) C4'-P energy: -52.528
bonds (distance) P-C4' energy: -55.519
flat angles C4'-P-C4' energy: -60.800
flat angles P-C4'-P energy: -46.272
tors. eta vs tors. theta energy: -60.248
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -868.108273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.108273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.503910 (E_RNA)
where:
Base-Base interactions energy: -592.399
where: short stacking energy: -255.027
Base-Backbone interact. energy: -0.915
local terms energy: -275.190325
where:
bonds (distance) C4'-P energy: -46.305
bonds (distance) P-C4' energy: -65.889
flat angles C4'-P-C4' energy: -65.452
flat angles P-C4'-P energy: -38.132
tors. eta vs tors. theta energy: -59.411
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -731.966911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.966911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.238513 (E_RNA)
where:
Base-Base interactions energy: -498.580
where: short stacking energy: -208.987
Base-Backbone interact. energy: 0.340
local terms energy: -234.998974
where:
bonds (distance) C4'-P energy: -58.322
bonds (distance) P-C4' energy: -51.291
flat angles C4'-P-C4' energy: -54.320
flat angles P-C4'-P energy: -34.551
tors. eta vs tors. theta energy: -36.515
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -752.339320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.339320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.656444 (E_RNA)
where:
Base-Base interactions energy: -520.601
where: short stacking energy: -232.123
Base-Backbone interact. energy: 1.611
local terms energy: -233.666217
where:
bonds (distance) C4'-P energy: -46.347
bonds (distance) P-C4' energy: -43.998
flat angles C4'-P-C4' energy: -56.774
flat angles P-C4'-P energy: -37.833
tors. eta vs tors. theta energy: -48.715
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -669.806550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.806550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.087841 (E_RNA)
where:
Base-Base interactions energy: -460.679
where: short stacking energy: -194.376
Base-Backbone interact. energy: 0.196
local terms energy: -209.604085
where:
bonds (distance) C4'-P energy: -49.600
bonds (distance) P-C4' energy: -48.129
flat angles C4'-P-C4' energy: -41.179
flat angles P-C4'-P energy: -36.572
tors. eta vs tors. theta energy: -34.124
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -629.677795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.677795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.081777 (E_RNA)
where:
Base-Base interactions energy: -410.666
where: short stacking energy: -163.378
Base-Backbone interact. energy: -0.995
local terms energy: -223.420584
where:
bonds (distance) C4'-P energy: -50.601
bonds (distance) P-C4' energy: -53.960
flat angles C4'-P-C4' energy: -58.241
flat angles P-C4'-P energy: -30.434
tors. eta vs tors. theta energy: -30.184
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: 1, replica: 6
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1113.292870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.292870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.416439 (E_RNA)
where:
Base-Base interactions energy: -795.690
where: short stacking energy: -307.821
Base-Backbone interact. energy: -2.785
local terms energy: -314.941787
where:
bonds (distance) C4'-P energy: -56.093
bonds (distance) P-C4' energy: -66.253
flat angles C4'-P-C4' energy: -73.305
flat angles P-C4'-P energy: -39.865
tors. eta vs tors. theta energy: -79.426
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1029.368224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.368224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.838455 (E_RNA)
where:
Base-Base interactions energy: -713.834
where: short stacking energy: -300.120
Base-Backbone interact. energy: 0.211
local terms energy: -319.215140
where:
bonds (distance) C4'-P energy: -63.034
bonds (distance) P-C4' energy: -63.869
flat angles C4'-P-C4' energy: -73.957
flat angles P-C4'-P energy: -41.316
tors. eta vs tors. theta energy: -77.040
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -974.874449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.874449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.544421 (E_RNA)
where:
Base-Base interactions energy: -676.655
where: short stacking energy: -294.186
Base-Backbone interact. energy: -1.244
local terms energy: -297.645493
where:
bonds (distance) C4'-P energy: -48.190
bonds (distance) P-C4' energy: -59.373
flat angles C4'-P-C4' energy: -65.848
flat angles P-C4'-P energy: -46.407
tors. eta vs tors. theta energy: -77.828
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -953.645072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.645072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.674651 (E_RNA)
where:
Base-Base interactions energy: -672.150
where: short stacking energy: -272.542
Base-Backbone interact. energy: -0.411
local terms energy: -284.113258
where:
bonds (distance) C4'-P energy: -49.833
bonds (distance) P-C4' energy: -58.291
flat angles C4'-P-C4' energy: -71.595
flat angles P-C4'-P energy: -41.007
tors. eta vs tors. theta energy: -63.388
Dist. restrs. and SS energy: 3.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -902.582987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.582987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.985594 (E_RNA)
where:
Base-Base interactions energy: -617.374
where: short stacking energy: -276.099
Base-Backbone interact. energy: 0.547
local terms energy: -286.158162
where:
bonds (distance) C4'-P energy: -45.597
bonds (distance) P-C4' energy: -62.753
flat angles C4'-P-C4' energy: -64.975
flat angles P-C4'-P energy: -39.692
tors. eta vs tors. theta energy: -73.141
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -881.631361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.631361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.952648 (E_RNA)
where:
Base-Base interactions energy: -592.342
where: short stacking energy: -270.582
Base-Backbone interact. energy: -0.986
local terms energy: -289.624522
where:
bonds (distance) C4'-P energy: -52.631
bonds (distance) P-C4' energy: -61.612
flat angles C4'-P-C4' energy: -66.826
flat angles P-C4'-P energy: -34.299
tors. eta vs tors. theta energy: -74.256
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -727.627062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.627062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.851104 (E_RNA)
where:
Base-Base interactions energy: -490.349
where: short stacking energy: -217.011
Base-Backbone interact. energy: 0.431
local terms energy: -237.933802
where:
bonds (distance) C4'-P energy: -40.560
bonds (distance) P-C4' energy: -65.325
flat angles C4'-P-C4' energy: -54.257
flat angles P-C4'-P energy: -36.555
tors. eta vs tors. theta energy: -41.238
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -760.033889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.033889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.635290 (E_RNA)
where:
Base-Base interactions energy: -528.298
where: short stacking energy: -214.306
Base-Backbone interact. energy: 1.112
local terms energy: -233.449235
where:
bonds (distance) C4'-P energy: -54.808
bonds (distance) P-C4' energy: -50.423
flat angles C4'-P-C4' energy: -46.285
flat angles P-C4'-P energy: -33.297
tors. eta vs tors. theta energy: -48.636
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -661.078721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.078721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.886388 (E_RNA)
where:
Base-Base interactions energy: -465.335
where: short stacking energy: -187.841
Base-Backbone interact. energy: 4.090
local terms energy: -202.641460
where:
bonds (distance) C4'-P energy: -48.916
bonds (distance) P-C4' energy: -43.924
flat angles C4'-P-C4' energy: -63.932
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -31.424
Dist. restrs. and SS energy: 2.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -682.089211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.089211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.359310 (E_RNA)
where:
Base-Base interactions energy: -461.570
where: short stacking energy: -206.819
Base-Backbone interact. energy: 0.718
local terms energy: -221.507452
where:
bonds (distance) C4'-P energy: -49.124
bonds (distance) P-C4' energy: -54.359
flat angles C4'-P-C4' energy: -48.205
flat angles P-C4'-P energy: -33.652
tors. eta vs tors. theta energy: -36.168
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1123.585006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.585006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.901900 (E_RNA)
where:
Base-Base interactions energy: -794.776
where: short stacking energy: -320.605
Base-Backbone interact. energy: -1.646
local terms energy: -327.479313
where:
bonds (distance) C4'-P energy: -66.582
bonds (distance) P-C4' energy: -64.944
flat angles C4'-P-C4' energy: -69.667
flat angles P-C4'-P energy: -44.158
tors. eta vs tors. theta energy: -82.128
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1042.897334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.897334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.324437 (E_RNA)
where:
Base-Base interactions energy: -743.111
where: short stacking energy: -300.672
Base-Backbone interact. energy: -2.185
local terms energy: -298.028229
where:
bonds (distance) C4'-P energy: -57.537
bonds (distance) P-C4' energy: -54.088
flat angles C4'-P-C4' energy: -64.662
flat angles P-C4'-P energy: -46.465
tors. eta vs tors. theta energy: -75.277
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1009.689042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.689042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.787222 (E_RNA)
where:
Base-Base interactions energy: -690.211
where: short stacking energy: -294.700
Base-Backbone interact. energy: -1.653
local terms energy: -320.923557
where:
bonds (distance) C4'-P energy: -61.736
bonds (distance) P-C4' energy: -65.064
flat angles C4'-P-C4' energy: -67.264
flat angles P-C4'-P energy: -43.965
tors. eta vs tors. theta energy: -82.895
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -953.229502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.229502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.844777 (E_RNA)
where:
Base-Base interactions energy: -639.408
where: short stacking energy: -259.528
Base-Backbone interact. energy: -2.285
local terms energy: -312.151217
where:
bonds (distance) C4'-P energy: -64.659
bonds (distance) P-C4' energy: -63.261
flat angles C4'-P-C4' energy: -70.920
flat angles P-C4'-P energy: -42.875
tors. eta vs tors. theta energy: -70.437
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -864.879030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.879030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.503287 (E_RNA)
where:
Base-Base interactions energy: -599.436
where: short stacking energy: -274.813
Base-Backbone interact. energy: -0.448
local terms energy: -265.618911
where:
bonds (distance) C4'-P energy: -56.180
bonds (distance) P-C4' energy: -55.138
flat angles C4'-P-C4' energy: -66.905
flat angles P-C4'-P energy: -32.573
tors. eta vs tors. theta energy: -54.823
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -852.440403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.440403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.007412 (E_RNA)
where:
Base-Base interactions energy: -589.302
where: short stacking energy: -249.863
Base-Backbone interact. energy: -1.541
local terms energy: -262.164664
where:
bonds (distance) C4'-P energy: -58.796
bonds (distance) P-C4' energy: -64.279
flat angles C4'-P-C4' energy: -55.987
flat angles P-C4'-P energy: -28.249
tors. eta vs tors. theta energy: -54.854
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -748.262489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.262489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.159501 (E_RNA)
where:
Base-Base interactions energy: -514.315
where: short stacking energy: -241.639
Base-Backbone interact. energy: -0.287
local terms energy: -234.557399
where:
bonds (distance) C4'-P energy: -50.540
bonds (distance) P-C4' energy: -46.353
flat angles C4'-P-C4' energy: -53.025
flat angles P-C4'-P energy: -39.289
tors. eta vs tors. theta energy: -45.351
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -717.952404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.952404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.221457 (E_RNA)
where:
Base-Base interactions energy: -455.101
where: short stacking energy: -203.206
Base-Backbone interact. energy: -0.838
local terms energy: -262.283374
where:
bonds (distance) C4'-P energy: -53.633
bonds (distance) P-C4' energy: -69.403
flat angles C4'-P-C4' energy: -62.535
flat angles P-C4'-P energy: -37.479
tors. eta vs tors. theta energy: -39.234
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -723.320472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.320472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.005698 (E_RNA)
where:
Base-Base interactions energy: -476.226
where: short stacking energy: -192.289
Base-Backbone interact. energy: -3.410
local terms energy: -245.370189
where:
bonds (distance) C4'-P energy: -59.198
bonds (distance) P-C4' energy: -61.340
flat angles C4'-P-C4' energy: -60.811
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -44.026
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -666.861027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.861027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.559335 (E_RNA)
where:
Base-Base interactions energy: -456.931
where: short stacking energy: -202.224
Base-Backbone interact. energy: -1.328
local terms energy: -209.300379
where:
bonds (distance) C4'-P energy: -38.912
bonds (distance) P-C4' energy: -47.201
flat angles C4'-P-C4' energy: -59.583
flat angles P-C4'-P energy: -33.580
tors. eta vs tors. theta energy: -30.025
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1117.735361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.735361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.113652 (E_RNA)
where:
Base-Base interactions energy: -811.682
where: short stacking energy: -325.455
Base-Backbone interact. energy: -2.468
local terms energy: -303.964053
where:
bonds (distance) C4'-P energy: -59.612
bonds (distance) P-C4' energy: -63.026
flat angles C4'-P-C4' energy: -61.772
flat angles P-C4'-P energy: -36.325
tors. eta vs tors. theta energy: -83.230
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1033.051546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.051546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.529459 (E_RNA)
where:
Base-Base interactions energy: -728.126
where: short stacking energy: -299.656
Base-Backbone interact. energy: -1.545
local terms energy: -303.859305
where:
bonds (distance) C4'-P energy: -60.814
bonds (distance) P-C4' energy: -62.816
flat angles C4'-P-C4' energy: -67.881
flat angles P-C4'-P energy: -35.098
tors. eta vs tors. theta energy: -77.250
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1002.062977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.062977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.492282 (E_RNA)
where:
Base-Base interactions energy: -675.669
where: short stacking energy: -290.936
Base-Backbone interact. energy: 2.559
local terms energy: -329.382733
where:
bonds (distance) C4'-P energy: -57.109
bonds (distance) P-C4' energy: -69.506
flat angles C4'-P-C4' energy: -73.674
flat angles P-C4'-P energy: -56.766
tors. eta vs tors. theta energy: -72.327
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -941.272455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.272455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.744628 (E_RNA)
where:
Base-Base interactions energy: -644.036
where: short stacking energy: -276.187
Base-Backbone interact. energy: 0.366
local terms energy: -298.075057
where:
bonds (distance) C4'-P energy: -70.672
bonds (distance) P-C4' energy: -64.316
flat angles C4'-P-C4' energy: -59.057
flat angles P-C4'-P energy: -41.546
tors. eta vs tors. theta energy: -62.483
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -877.412902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.412902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.337938 (E_RNA)
where:
Base-Base interactions energy: -580.755
where: short stacking energy: -256.835
Base-Backbone interact. energy: -2.232
local terms energy: -298.351581
where:
bonds (distance) C4'-P energy: -56.908
bonds (distance) P-C4' energy: -71.804
flat angles C4'-P-C4' energy: -68.285
flat angles P-C4'-P energy: -37.867
tors. eta vs tors. theta energy: -63.488
Dist. restrs. and SS energy: 3.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -842.741042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.741042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.922120 (E_RNA)
where:
Base-Base interactions energy: -565.961
where: short stacking energy: -234.694
Base-Backbone interact. energy: 0.980
local terms energy: -277.940792
where:
bonds (distance) C4'-P energy: -57.399
bonds (distance) P-C4' energy: -59.744
flat angles C4'-P-C4' energy: -61.846
flat angles P-C4'-P energy: -40.099
tors. eta vs tors. theta energy: -58.852
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -747.342452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.342452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.745514 (E_RNA)
where:
Base-Base interactions energy: -523.821
where: short stacking energy: -218.060
Base-Backbone interact. energy: -1.172
local terms energy: -222.752620
where:
bonds (distance) C4'-P energy: -48.485
bonds (distance) P-C4' energy: -49.093
flat angles C4'-P-C4' energy: -52.375
flat angles P-C4'-P energy: -29.195
tors. eta vs tors. theta energy: -43.603
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -720.414025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.414025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.484619 (E_RNA)
where:
Base-Base interactions energy: -486.444
where: short stacking energy: -198.595
Base-Backbone interact. energy: -0.821
local terms energy: -234.219536
where:
bonds (distance) C4'-P energy: -47.386
bonds (distance) P-C4' energy: -57.000
flat angles C4'-P-C4' energy: -63.096
flat angles P-C4'-P energy: -36.445
tors. eta vs tors. theta energy: -30.292
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -703.459798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.459798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.743704 (E_RNA)
where:
Base-Base interactions energy: -483.445
where: short stacking energy: -213.434
Base-Backbone interact. energy: 0.814
local terms energy: -221.112822
where:
bonds (distance) C4'-P energy: -54.156
bonds (distance) P-C4' energy: -50.640
flat angles C4'-P-C4' energy: -48.163
flat angles P-C4'-P energy: -28.341
tors. eta vs tors. theta energy: -39.813
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -680.493960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.493960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.115849 (E_RNA)
where:
Base-Base interactions energy: -432.613
where: short stacking energy: -181.070
Base-Backbone interact. energy: -2.309
local terms energy: -246.194034
where:
bonds (distance) C4'-P energy: -60.415
bonds (distance) P-C4' energy: -59.490
flat angles C4'-P-C4' energy: -52.776
flat angles P-C4'-P energy: -41.138
tors. eta vs tors. theta energy: -32.375
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1104.334523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.334523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.842195 (E_RNA)
where:
Base-Base interactions energy: -778.994
where: short stacking energy: -313.736
Base-Backbone interact. energy: -1.721
local terms energy: -324.126249
where:
bonds (distance) C4'-P energy: -66.354
bonds (distance) P-C4' energy: -68.063
flat angles C4'-P-C4' energy: -72.619
flat angles P-C4'-P energy: -36.405
tors. eta vs tors. theta energy: -80.685
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1042.642403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.642403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.911330 (E_RNA)
where:
Base-Base interactions energy: -725.383
where: short stacking energy: -309.853
Base-Backbone interact. energy: -2.124
local terms energy: -315.404336
where:
bonds (distance) C4'-P energy: -60.923
bonds (distance) P-C4' energy: -60.938
flat angles C4'-P-C4' energy: -67.409
flat angles P-C4'-P energy: -45.960
tors. eta vs tors. theta energy: -80.174
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -971.620471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.620471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.844369 (E_RNA)
where:
Base-Base interactions energy: -681.723
where: short stacking energy: -270.650
Base-Backbone interact. energy: 1.070
local terms energy: -291.192140
where:
bonds (distance) C4'-P energy: -54.933
bonds (distance) P-C4' energy: -62.154
flat angles C4'-P-C4' energy: -64.356
flat angles P-C4'-P energy: -42.966
tors. eta vs tors. theta energy: -66.784
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -875.572880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.572880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.908499 (E_RNA)
where:
Base-Base interactions energy: -596.779
where: short stacking energy: -274.718
Base-Backbone interact. energy: -1.074
local terms energy: -278.055654
where:
bonds (distance) C4'-P energy: -58.937
bonds (distance) P-C4' energy: -58.276
flat angles C4'-P-C4' energy: -60.301
flat angles P-C4'-P energy: -34.897
tors. eta vs tors. theta energy: -65.645
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -933.480799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.480799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.819230 (E_RNA)
where:
Base-Base interactions energy: -639.376
where: short stacking energy: -289.155
Base-Backbone interact. energy: -0.302
local terms energy: -294.141549
where:
bonds (distance) C4'-P energy: -42.912
bonds (distance) P-C4' energy: -66.454
flat angles C4'-P-C4' energy: -63.257
flat angles P-C4'-P energy: -49.742
tors. eta vs tors. theta energy: -71.776
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -879.576457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.576457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.039090 (E_RNA)
where:
Base-Base interactions energy: -594.251
where: short stacking energy: -262.031
Base-Backbone interact. energy: -1.728
local terms energy: -284.060510
where:
bonds (distance) C4'-P energy: -53.424
bonds (distance) P-C4' energy: -66.904
flat angles C4'-P-C4' energy: -61.600
flat angles P-C4'-P energy: -36.665
tors. eta vs tors. theta energy: -65.467
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -723.773586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.773586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.093170 (E_RNA)
where:
Base-Base interactions energy: -489.691
where: short stacking energy: -218.662
Base-Backbone interact. energy: -0.844
local terms energy: -233.558409
where:
bonds (distance) C4'-P energy: -55.648
bonds (distance) P-C4' energy: -52.640
flat angles C4'-P-C4' energy: -43.585
flat angles P-C4'-P energy: -39.089
tors. eta vs tors. theta energy: -42.596
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -714.932411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.932411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.642917 (E_RNA)
where:
Base-Base interactions energy: -484.046
where: short stacking energy: -199.063
Base-Backbone interact. energy: 1.864
local terms energy: -233.461164
where:
bonds (distance) C4'-P energy: -52.498
bonds (distance) P-C4' energy: -56.367
flat angles C4'-P-C4' energy: -58.833
flat angles P-C4'-P energy: -28.215
tors. eta vs tors. theta energy: -37.548
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -671.229864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.229864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.756498 (E_RNA)
where:
Base-Base interactions energy: -448.787
where: short stacking energy: -196.901
Base-Backbone interact. energy: -1.256
local terms energy: -221.713517
where:
bonds (distance) C4'-P energy: -58.436
bonds (distance) P-C4' energy: -43.603
flat angles C4'-P-C4' energy: -53.880
flat angles P-C4'-P energy: -36.822
tors. eta vs tors. theta energy: -28.972
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -706.368817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.368817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.038813 (E_RNA)
where:
Base-Base interactions energy: -476.097
where: short stacking energy: -202.148
Base-Backbone interact. energy: 1.447
local terms energy: -232.388501
where:
bonds (distance) C4'-P energy: -52.098
bonds (distance) P-C4' energy: -50.764
flat angles C4'-P-C4' energy: -62.278
flat angles P-C4'-P energy: -27.104
tors. eta vs tors. theta energy: -40.145
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1116.408922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.408922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.196784 (E_RNA)
where:
Base-Base interactions energy: -801.005
where: short stacking energy: -310.425
Base-Backbone interact. energy: -0.010
local terms energy: -316.181707
where:
bonds (distance) C4'-P energy: -59.673
bonds (distance) P-C4' energy: -64.807
flat angles C4'-P-C4' energy: -66.488
flat angles P-C4'-P energy: -43.318
tors. eta vs tors. theta energy: -81.894
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1023.027749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.027749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.295600 (E_RNA)
where:
Base-Base interactions energy: -709.287
where: short stacking energy: -287.844
Base-Backbone interact. energy: -1.270
local terms energy: -312.738971
where:
bonds (distance) C4'-P energy: -66.489
bonds (distance) P-C4' energy: -64.872
flat angles C4'-P-C4' energy: -62.968
flat angles P-C4'-P energy: -47.109
tors. eta vs tors. theta energy: -71.301
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -983.415237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.415237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.746697 (E_RNA)
where:
Base-Base interactions energy: -680.882
where: short stacking energy: -303.695
Base-Backbone interact. energy: 0.426
local terms energy: -303.291324
where:
bonds (distance) C4'-P energy: -64.127
bonds (distance) P-C4' energy: -67.736
flat angles C4'-P-C4' energy: -55.149
flat angles P-C4'-P energy: -43.951
tors. eta vs tors. theta energy: -72.328
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -899.093525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.093525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.562011 (E_RNA)
where:
Base-Base interactions energy: -610.135
where: short stacking energy: -269.349
Base-Backbone interact. energy: -2.161
local terms energy: -287.265574
where:
bonds (distance) C4'-P energy: -57.850
bonds (distance) P-C4' energy: -63.280
flat angles C4'-P-C4' energy: -63.372
flat angles P-C4'-P energy: -35.816
tors. eta vs tors. theta energy: -66.948
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -907.186051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.186051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.583293 (E_RNA)
where:
Base-Base interactions energy: -631.055
where: short stacking energy: -272.810
Base-Backbone interact. energy: 1.405
local terms energy: -277.933227
where:
bonds (distance) C4'-P energy: -54.707
bonds (distance) P-C4' energy: -41.475
flat angles C4'-P-C4' energy: -70.079
flat angles P-C4'-P energy: -43.078
tors. eta vs tors. theta energy: -68.594
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: 6, replica: 1
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -864.425268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.425268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.817253 (E_RNA)
where:
Base-Base interactions energy: -583.456
where: short stacking energy: -251.116
Base-Backbone interact. energy: 0.399
local terms energy: -285.760613
where:
bonds (distance) C4'-P energy: -55.264
bonds (distance) P-C4' energy: -66.210
flat angles C4'-P-C4' energy: -61.109
flat angles P-C4'-P energy: -30.254
tors. eta vs tors. theta energy: -72.923
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: 7, replica: 10
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -736.828531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.828531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.344611 (E_RNA)
where:
Base-Base interactions energy: -475.589
where: short stacking energy: -198.408
Base-Backbone interact. energy: -1.629
local terms energy: -260.127118
where:
bonds (distance) C4'-P energy: -54.738
bonds (distance) P-C4' energy: -53.259
flat angles C4'-P-C4' energy: -59.152
flat angles P-C4'-P energy: -46.381
tors. eta vs tors. theta energy: -46.596
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -721.467546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.467546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.550882 (E_RNA)
where:
Base-Base interactions energy: -487.935
where: short stacking energy: -207.942
Base-Backbone interact. energy: -0.837
local terms energy: -233.778646
where:
bonds (distance) C4'-P energy: -54.500
bonds (distance) P-C4' energy: -54.073
flat angles C4'-P-C4' energy: -59.783
flat angles P-C4'-P energy: -33.619
tors. eta vs tors. theta energy: -31.803
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -673.837188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.837188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.176830 (E_RNA)
where:
Base-Base interactions energy: -441.908
where: short stacking energy: -173.973
Base-Backbone interact. energy: -1.481
local terms energy: -230.788253
where:
bonds (distance) C4'-P energy: -59.015
bonds (distance) P-C4' energy: -50.292
flat angles C4'-P-C4' energy: -66.018
flat angles P-C4'-P energy: -36.333
tors. eta vs tors. theta energy: -19.130
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -675.249061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.249061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.402712 (E_RNA)
where:
Base-Base interactions energy: -448.249
where: short stacking energy: -187.278
Base-Backbone interact. energy: 0.189
local terms energy: -228.343249
where:
bonds (distance) C4'-P energy: -49.715
bonds (distance) P-C4' energy: -54.630
flat angles C4'-P-C4' energy: -51.445
flat angles P-C4'-P energy: -38.660
tors. eta vs tors. theta energy: -33.894
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1106.598439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.598439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.042319 (E_RNA)
where:
Base-Base interactions energy: -777.708
where: short stacking energy: -305.595
Base-Backbone interact. energy: -4.354
local terms energy: -324.979979
where:
bonds (distance) C4'-P energy: -62.070
bonds (distance) P-C4' energy: -70.292
flat angles C4'-P-C4' energy: -72.581
flat angles P-C4'-P energy: -38.123
tors. eta vs tors. theta energy: -81.915
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1012.042016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.042016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.741272 (E_RNA)
where:
Base-Base interactions energy: -691.929
where: short stacking energy: -295.157
Base-Backbone interact. energy: -0.684
local terms energy: -320.128397
where:
bonds (distance) C4'-P energy: -72.728
bonds (distance) P-C4' energy: -61.289
flat angles C4'-P-C4' energy: -71.125
flat angles P-C4'-P energy: -42.778
tors. eta vs tors. theta energy: -72.208
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -978.395136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.395136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.695616 (E_RNA)
where:
Base-Base interactions energy: -690.795
where: short stacking energy: -278.145
Base-Backbone interact. energy: -1.805
local terms energy: -289.095207
where:
bonds (distance) C4'-P energy: -63.215
bonds (distance) P-C4' energy: -68.287
flat angles C4'-P-C4' energy: -60.784
flat angles P-C4'-P energy: -36.851
tors. eta vs tors. theta energy: -59.958
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: 4, replica: 9
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -973.828271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.828271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.879041 (E_RNA)
where:
Base-Base interactions energy: -683.980
where: short stacking energy: -283.265
Base-Backbone interact. energy: 0.595
local terms energy: -292.493705
where:
bonds (distance) C4'-P energy: -56.234
bonds (distance) P-C4' energy: -54.440
flat angles C4'-P-C4' energy: -65.294
flat angles P-C4'-P energy: -47.815
tors. eta vs tors. theta energy: -68.711
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -911.982022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.982022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.361466 (E_RNA)
where:
Base-Base interactions energy: -621.718
where: short stacking energy: -279.069
Base-Backbone interact. energy: 2.285
local terms energy: -294.928575
where:
bonds (distance) C4'-P energy: -61.948
bonds (distance) P-C4' energy: -47.795
flat angles C4'-P-C4' energy: -67.551
flat angles P-C4'-P energy: -47.116
tors. eta vs tors. theta energy: -70.519
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -858.050003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.050003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.322477 (E_RNA)
where:
Base-Base interactions energy: -592.665
where: short stacking energy: -258.125
Base-Backbone interact. energy: -2.025
local terms energy: -263.631738
where:
bonds (distance) C4'-P energy: -51.657
bonds (distance) P-C4' energy: -51.883
flat angles C4'-P-C4' energy: -67.747
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -65.962
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -742.184513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.184513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.631577 (E_RNA)
where:
Base-Base interactions energy: -485.363
where: short stacking energy: -205.052
Base-Backbone interact. energy: -1.146
local terms energy: -256.122444
where:
bonds (distance) C4'-P energy: -54.954
bonds (distance) P-C4' energy: -60.984
flat angles C4'-P-C4' energy: -66.416
flat angles P-C4'-P energy: -41.325
tors. eta vs tors. theta energy: -32.442
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -744.457184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.457184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.852791 (E_RNA)
where:
Base-Base interactions energy: -517.021
where: short stacking energy: -224.203
Base-Backbone interact. energy: -1.532
local terms energy: -226.298906
where:
bonds (distance) C4'-P energy: -60.237
bonds (distance) P-C4' energy: -58.752
flat angles C4'-P-C4' energy: -37.003
flat angles P-C4'-P energy: -15.892
tors. eta vs tors. theta energy: -54.415
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -677.972763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.972763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.506233 (E_RNA)
where:
Base-Base interactions energy: -442.390
where: short stacking energy: -192.827
Base-Backbone interact. energy: 0.877
local terms energy: -236.992637
where:
bonds (distance) C4'-P energy: -56.202
bonds (distance) P-C4' energy: -48.342
flat angles C4'-P-C4' energy: -57.887
flat angles P-C4'-P energy: -33.371
tors. eta vs tors. theta energy: -41.190
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -669.105011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.105011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.656271 (E_RNA)
where:
Base-Base interactions energy: -446.971
where: short stacking energy: -197.203
Base-Backbone interact. energy: -1.186
local terms energy: -221.499883
where:
bonds (distance) C4'-P energy: -48.873
bonds (distance) P-C4' energy: -58.119
flat angles C4'-P-C4' energy: -56.612
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -35.084
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1116.620486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.620486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.967516 (E_RNA)
where:
Base-Base interactions energy: -800.490
where: short stacking energy: -322.060
Base-Backbone interact. energy: 0.395
local terms energy: -316.873034
where:
bonds (distance) C4'-P energy: -61.349
bonds (distance) P-C4' energy: -67.865
flat angles C4'-P-C4' energy: -71.555
flat angles P-C4'-P energy: -31.852
tors. eta vs tors. theta energy: -84.252
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1010.587763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.587763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.200997 (E_RNA)
where:
Base-Base interactions energy: -691.088
where: short stacking energy: -309.992
Base-Backbone interact. energy: -2.196
local terms energy: -317.916450
where:
bonds (distance) C4'-P energy: -64.789
bonds (distance) P-C4' energy: -68.130
flat angles C4'-P-C4' energy: -72.497
flat angles P-C4'-P energy: -31.947
tors. eta vs tors. theta energy: -80.555
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1005.486869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.486869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.492563 (E_RNA)
where:
Base-Base interactions energy: -704.782
where: short stacking energy: -283.604
Base-Backbone interact. energy: -4.291
local terms energy: -298.420009
where:
bonds (distance) C4'-P energy: -59.648
bonds (distance) P-C4' energy: -55.995
flat angles C4'-P-C4' energy: -65.587
flat angles P-C4'-P energy: -50.190
tors. eta vs tors. theta energy: -67.000
Dist. restrs. and SS energy: 2.006 (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: 218
Temperature: 1.050000
Total energy: -964.292563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.292563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.683695 (E_RNA)
where:
Base-Base interactions energy: -670.875
where: short stacking energy: -278.976
Base-Backbone interact. energy: -2.358
local terms energy: -293.450675
where:
bonds (distance) C4'-P energy: -54.493
bonds (distance) P-C4' energy: -65.557
flat angles C4'-P-C4' energy: -56.502
flat angles P-C4'-P energy: -42.652
tors. eta vs tors. theta energy: -74.246
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -862.190238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.190238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.685717 (E_RNA)
where:
Base-Base interactions energy: -585.435
where: short stacking energy: -254.453
Base-Backbone interact. energy: -0.391
local terms energy: -276.859812
where:
bonds (distance) C4'-P energy: -58.947
bonds (distance) P-C4' energy: -51.324
flat angles C4'-P-C4' energy: -59.242
flat angles P-C4'-P energy: -48.717
tors. eta vs tors. theta energy: -58.630
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -881.860655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.860655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.192417 (E_RNA)
where:
Base-Base interactions energy: -590.304
where: short stacking energy: -270.610
Base-Backbone interact. energy: 1.762
local terms energy: -293.650465
where:
bonds (distance) C4'-P energy: -49.285
bonds (distance) P-C4' energy: -70.492
flat angles C4'-P-C4' energy: -61.835
flat angles P-C4'-P energy: -44.643
tors. eta vs tors. theta energy: -67.395
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -832.437940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.437940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.179668 (E_RNA)
where:
Base-Base interactions energy: -544.221
where: short stacking energy: -230.932
Base-Backbone interact. energy: -2.694
local terms energy: -286.264785
where:
bonds (distance) C4'-P energy: -64.175
bonds (distance) P-C4' energy: -58.655
flat angles C4'-P-C4' energy: -58.479
flat angles P-C4'-P energy: -50.126
tors. eta vs tors. theta energy: -54.829
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -737.859332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.859332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.140941 (E_RNA)
where:
Base-Base interactions energy: -505.948
where: short stacking energy: -204.471
Base-Backbone interact. energy: -1.711
local terms energy: -230.481818
where:
bonds (distance) C4'-P energy: -46.934
bonds (distance) P-C4' energy: -57.510
flat angles C4'-P-C4' energy: -47.509
flat angles P-C4'-P energy: -34.493
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -664.266983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.266983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.267915 (E_RNA)
where:
Base-Base interactions energy: -442.903
where: short stacking energy: -192.664
Base-Backbone interact. energy: 1.723
local terms energy: -224.087709
where:
bonds (distance) C4'-P energy: -51.029
bonds (distance) P-C4' energy: -58.605
flat angles C4'-P-C4' energy: -55.250
flat angles P-C4'-P energy: -26.905
tors. eta vs tors. theta energy: -32.299
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -663.429491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.429491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.832072 (E_RNA)
where:
Base-Base interactions energy: -451.634
where: short stacking energy: -183.484
Base-Backbone interact. energy: 1.708
local terms energy: -213.906012
where:
bonds (distance) C4'-P energy: -54.307
bonds (distance) P-C4' energy: -47.614
flat angles C4'-P-C4' energy: -66.655
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -20.929
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1125.579378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.579378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.841629 (E_RNA)
where:
Base-Base interactions energy: -794.091
where: short stacking energy: -319.390
Base-Backbone interact. energy: -2.901
local terms energy: -328.849006
where:
bonds (distance) C4'-P energy: -64.599
bonds (distance) P-C4' energy: -71.819
flat angles C4'-P-C4' energy: -67.066
flat angles P-C4'-P energy: -41.573
tors. eta vs tors. theta energy: -83.792
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1039.365577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.365577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.950911 (E_RNA)
where:
Base-Base interactions energy: -718.866
where: short stacking energy: -317.942
Base-Backbone interact. energy: -3.363
local terms energy: -317.721843
where:
bonds (distance) C4'-P energy: -63.173
bonds (distance) P-C4' energy: -59.127
flat angles C4'-P-C4' energy: -68.063
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -78.587
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -992.334192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.334192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.735512 (E_RNA)
where:
Base-Base interactions energy: -682.235
where: short stacking energy: -301.481
Base-Backbone interact. energy: -2.221
local terms energy: -308.279213
where:
bonds (distance) C4'-P energy: -56.986
bonds (distance) P-C4' energy: -64.134
flat angles C4'-P-C4' energy: -68.980
flat angles P-C4'-P energy: -42.206
tors. eta vs tors. theta energy: -75.974
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -899.619046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.619046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.940130 (E_RNA)
where:
Base-Base interactions energy: -599.864
where: short stacking energy: -274.321
Base-Backbone interact. energy: -0.811
local terms energy: -299.265623
where:
bonds (distance) C4'-P energy: -61.632
bonds (distance) P-C4' energy: -59.404
flat angles C4'-P-C4' energy: -68.104
flat angles P-C4'-P energy: -39.005
tors. eta vs tors. theta energy: -71.121
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -946.661246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.661246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.333330 (E_RNA)
where:
Base-Base interactions energy: -649.819
where: short stacking energy: -279.924
Base-Backbone interact. energy: -0.988
local terms energy: -296.526755
where:
bonds (distance) C4'-P energy: -57.121
bonds (distance) P-C4' energy: -60.589
flat angles C4'-P-C4' energy: -63.276
flat angles P-C4'-P energy: -41.859
tors. eta vs tors. theta energy: -73.682
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -832.762732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.762732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.371952 (E_RNA)
where:
Base-Base interactions energy: -559.354
where: short stacking energy: -252.651
Base-Backbone interact. energy: -1.284
local terms energy: -272.734564
where:
bonds (distance) C4'-P energy: -49.691
bonds (distance) P-C4' energy: -59.159
flat angles C4'-P-C4' energy: -64.862
flat angles P-C4'-P energy: -44.866
tors. eta vs tors. theta energy: -54.156
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -788.632795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.632795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.015400 (E_RNA)
where:
Base-Base interactions energy: -510.002
where: short stacking energy: -219.447
Base-Backbone interact. energy: 0.202
local terms energy: -279.215187
where:
bonds (distance) C4'-P energy: -63.367
bonds (distance) P-C4' energy: -53.052
flat angles C4'-P-C4' energy: -68.331
flat angles P-C4'-P energy: -39.382
tors. eta vs tors. theta energy: -55.083
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -737.748184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.748184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.378199 (E_RNA)
where:
Base-Base interactions energy: -490.967
where: short stacking energy: -213.822
Base-Backbone interact. energy: -1.589
local terms energy: -245.821544
where:
bonds (distance) C4'-P energy: -50.357
bonds (distance) P-C4' energy: -60.144
flat angles C4'-P-C4' energy: -51.610
flat angles P-C4'-P energy: -33.888
tors. eta vs tors. theta energy: -49.823
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -668.933399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.250770 (E_RNA)
where:
Base-Base interactions energy: -470.325
where: short stacking energy: -184.010
Base-Backbone interact. energy: -0.849
local terms energy: -198.077267
where:
bonds (distance) C4'-P energy: -44.362
bonds (distance) P-C4' energy: -53.910
flat angles C4'-P-C4' energy: -54.230
flat angles P-C4'-P energy: -17.528
tors. eta vs tors. theta energy: -28.047
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -639.960484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.960484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.397062 (E_RNA)
where:
Base-Base interactions energy: -433.430
where: short stacking energy: -200.958
Base-Backbone interact. energy: 4.089
local terms energy: -211.055767
where:
bonds (distance) C4'-P energy: -51.554
bonds (distance) P-C4' energy: -51.962
flat angles C4'-P-C4' energy: -46.097
flat angles P-C4'-P energy: -27.985
tors. eta vs tors. theta energy: -33.458
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1120.373369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.373369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.532620 (E_RNA)
where:
Base-Base interactions energy: -803.503
where: short stacking energy: -325.271
Base-Backbone interact. energy: -0.745
local terms energy: -316.284144
where:
bonds (distance) C4'-P energy: -61.115
bonds (distance) P-C4' energy: -61.167
flat angles C4'-P-C4' energy: -73.723
flat angles P-C4'-P energy: -36.429
tors. eta vs tors. theta energy: -83.851
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1032.839128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.839128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.044303 (E_RNA)
where:
Base-Base interactions energy: -719.247
where: short stacking energy: -307.750
Base-Backbone interact. energy: -0.148
local terms energy: -313.648979
where:
bonds (distance) C4'-P energy: -56.086
bonds (distance) P-C4' energy: -60.708
flat angles C4'-P-C4' energy: -73.584
flat angles P-C4'-P energy: -43.252
tors. eta vs tors. theta energy: -80.019
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1002.256871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.256871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.457702 (E_RNA)
where:
Base-Base interactions energy: -697.148
where: short stacking energy: -301.620
Base-Backbone interact. energy: -2.563
local terms energy: -302.746590
where:
bonds (distance) C4'-P energy: -61.231
bonds (distance) P-C4' energy: -53.456
flat angles C4'-P-C4' energy: -73.277
flat angles P-C4'-P energy: -36.692
tors. eta vs tors. theta energy: -78.091
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -881.856351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.856351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.768871 (E_RNA)
where:
Base-Base interactions energy: -591.305
where: short stacking energy: -273.508
Base-Backbone interact. energy: 0.628
local terms energy: -292.091645
where:
bonds (distance) C4'-P energy: -57.489
bonds (distance) P-C4' energy: -63.812
flat angles C4'-P-C4' energy: -61.277
flat angles P-C4'-P energy: -34.294
tors. eta vs tors. theta energy: -75.219
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -904.038391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.038391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.250310 (E_RNA)
where:
Base-Base interactions energy: -618.956
where: short stacking energy: -267.242
Base-Backbone interact. energy: 1.606
local terms energy: -286.900246
where:
bonds (distance) C4'-P energy: -50.361
bonds (distance) P-C4' energy: -57.444
flat angles C4'-P-C4' energy: -62.979
flat angles P-C4'-P energy: -39.773
tors. eta vs tors. theta energy: -76.343
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -841.993680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.993680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.819087 (E_RNA)
where:
Base-Base interactions energy: -582.519
where: short stacking energy: -259.911
Base-Backbone interact. energy: 0.319
local terms energy: -260.618333
where:
bonds (distance) C4'-P energy: -44.469
bonds (distance) P-C4' energy: -50.812
flat angles C4'-P-C4' energy: -60.468
flat angles P-C4'-P energy: -39.639
tors. eta vs tors. theta energy: -65.231
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -763.999992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.999992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.059617 (E_RNA)
where:
Base-Base interactions energy: -508.660
where: short stacking energy: -227.040
Base-Backbone interact. energy: 1.055
local terms energy: -257.455251
where:
bonds (distance) C4'-P energy: -56.000
bonds (distance) P-C4' energy: -52.790
flat angles C4'-P-C4' energy: -67.507
flat angles P-C4'-P energy: -36.137
tors. eta vs tors. theta energy: -45.021
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -706.801108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.801108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.598595 (E_RNA)
where:
Base-Base interactions energy: -460.551
where: short stacking energy: -196.753
Base-Backbone interact. energy: 0.455
local terms energy: -247.502291
where:
bonds (distance) C4'-P energy: -50.258
bonds (distance) P-C4' energy: -60.473
flat angles C4'-P-C4' energy: -57.506
flat angles P-C4'-P energy: -39.691
tors. eta vs tors. theta energy: -39.575
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -675.435377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.435377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.576071 (E_RNA)
where:
Base-Base interactions energy: -451.134
where: short stacking energy: -179.645
Base-Backbone interact. energy: 2.298
local terms energy: -227.740133
where:
bonds (distance) C4'-P energy: -59.175
bonds (distance) P-C4' energy: -49.501
flat angles C4'-P-C4' energy: -54.650
flat angles P-C4'-P energy: -32.164
tors. eta vs tors. theta energy: -32.250
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -640.263022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.263022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.135803 (E_RNA)
where:
Base-Base interactions energy: -427.105
where: short stacking energy: -183.448
Base-Backbone interact. energy: -2.212
local terms energy: -212.818963
where:
bonds (distance) C4'-P energy: -37.557
bonds (distance) P-C4' energy: -49.299
flat angles C4'-P-C4' energy: -51.737
flat angles P-C4'-P energy: -43.737
tors. eta vs tors. theta energy: -30.490
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1121.853497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.853497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.207935 (E_RNA)
where:
Base-Base interactions energy: -793.992
where: short stacking energy: -315.454
Base-Backbone interact. energy: -3.119
local terms energy: -325.096498
where:
bonds (distance) C4'-P energy: -66.916
bonds (distance) P-C4' energy: -63.613
flat angles C4'-P-C4' energy: -70.009
flat angles P-C4'-P energy: -44.518
tors. eta vs tors. theta energy: -80.040
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1027.947287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.947287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.203780 (E_RNA)
where:
Base-Base interactions energy: -708.723
where: short stacking energy: -312.787
Base-Backbone interact. energy: -0.456
local terms energy: -319.024358
where:
bonds (distance) C4'-P energy: -62.986
bonds (distance) P-C4' energy: -65.953
flat angles C4'-P-C4' energy: -67.858
flat angles P-C4'-P energy: -42.954
tors. eta vs tors. theta energy: -79.274
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1007.940399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.940399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.159222 (E_RNA)
where:
Base-Base interactions energy: -697.229
where: short stacking energy: -285.850
Base-Backbone interact. energy: -1.674
local terms energy: -309.255739
where:
bonds (distance) C4'-P energy: -58.029
bonds (distance) P-C4' energy: -61.456
flat angles C4'-P-C4' energy: -72.352
flat angles P-C4'-P energy: -39.400
tors. eta vs tors. theta energy: -78.019
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -951.092549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.092549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.534198 (E_RNA)
where:
Base-Base interactions energy: -655.799
where: short stacking energy: -271.212
Base-Backbone interact. energy: -1.480
local terms energy: -294.255417
where:
bonds (distance) C4'-P energy: -54.110
bonds (distance) P-C4' energy: -60.427
flat angles C4'-P-C4' energy: -64.779
flat angles P-C4'-P energy: -41.910
tors. eta vs tors. theta energy: -73.029
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -879.447210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.447210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.711764 (E_RNA)
where:
Base-Base interactions energy: -592.106
where: short stacking energy: -252.678
Base-Backbone interact. energy: 0.951
local terms energy: -288.556430
where:
bonds (distance) C4'-P energy: -64.797
bonds (distance) P-C4' energy: -59.133
flat angles C4'-P-C4' energy: -59.345
flat angles P-C4'-P energy: -42.449
tors. eta vs tors. theta energy: -62.832
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -802.118033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.118033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.914922 (E_RNA)
where:
Base-Base interactions energy: -527.732
where: short stacking energy: -239.403
Base-Backbone interact. energy: 0.564
local terms energy: -275.747014
where:
bonds (distance) C4'-P energy: -59.826
bonds (distance) P-C4' energy: -62.234
flat angles C4'-P-C4' energy: -56.636
flat angles P-C4'-P energy: -43.442
tors. eta vs tors. theta energy: -53.609
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -767.020631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.020631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.190015 (E_RNA)
where:
Base-Base interactions energy: -517.982
where: short stacking energy: -228.739
Base-Backbone interact. energy: -1.475
local terms energy: -248.733866
where:
bonds (distance) C4'-P energy: -58.118
bonds (distance) P-C4' energy: -48.238
flat angles C4'-P-C4' energy: -65.410
flat angles P-C4'-P energy: -30.840
tors. eta vs tors. theta energy: -46.128
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -718.605448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.605448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.408499 (E_RNA)
where:
Base-Base interactions energy: -496.747
where: short stacking energy: -206.817
Base-Backbone interact. energy: 1.373
local terms energy: -226.034362
where:
bonds (distance) C4'-P energy: -36.528
bonds (distance) P-C4' energy: -54.369
flat angles C4'-P-C4' energy: -58.344
flat angles P-C4'-P energy: -33.316
tors. eta vs tors. theta energy: -43.477
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -713.270120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.270120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.709784 (E_RNA)
where:
Base-Base interactions energy: -470.477
where: short stacking energy: -198.766
Base-Backbone interact. energy: 4.468
local terms energy: -247.701087
where:
bonds (distance) C4'-P energy: -48.627
bonds (distance) P-C4' energy: -65.849
flat angles C4'-P-C4' energy: -53.413
flat angles P-C4'-P energy: -38.413
tors. eta vs tors. theta energy: -41.398
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -655.155182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.155182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.101173 (E_RNA)
where:
Base-Base interactions energy: -435.286
where: short stacking energy: -183.703
Base-Backbone interact. energy: -0.238
local terms energy: -220.576809
where:
bonds (distance) C4'-P energy: -54.941
bonds (distance) P-C4' energy: -53.089
flat angles C4'-P-C4' energy: -50.591
flat angles P-C4'-P energy: -32.216
tors. eta vs tors. theta energy: -29.739
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1123.881943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.881943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.400293 (E_RNA)
where:
Base-Base interactions energy: -789.397
where: short stacking energy: -303.637
Base-Backbone interact. energy: -2.652
local terms energy: -332.351075
where:
bonds (distance) C4'-P energy: -64.267
bonds (distance) P-C4' energy: -64.026
flat angles C4'-P-C4' energy: -74.234
flat angles P-C4'-P energy: -46.108
tors. eta vs tors. theta energy: -83.716
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1025.492167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.492167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.987945 (E_RNA)
where:
Base-Base interactions energy: -709.607
where: short stacking energy: -328.696
Base-Backbone interact. energy: -2.363
local terms energy: -314.018166
where:
bonds (distance) C4'-P energy: -63.167
bonds (distance) P-C4' energy: -54.441
flat angles C4'-P-C4' energy: -67.556
flat angles P-C4'-P energy: -44.324
tors. eta vs tors. theta energy: -84.531
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -999.157389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.157389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.368513 (E_RNA)
where:
Base-Base interactions energy: -699.866
where: short stacking energy: -297.484
Base-Backbone interact. energy: -1.898
local terms energy: -297.605273
where:
bonds (distance) C4'-P energy: -54.353
bonds (distance) P-C4' energy: -54.990
flat angles C4'-P-C4' energy: -75.470
flat angles P-C4'-P energy: -37.642
tors. eta vs tors. theta energy: -75.150
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -945.114767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.114767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.709734 (E_RNA)
where:
Base-Base interactions energy: -636.282
where: short stacking energy: -270.392
Base-Backbone interact. energy: -1.120
local terms energy: -308.307829
where:
bonds (distance) C4'-P energy: -70.486
bonds (distance) P-C4' energy: -61.564
flat angles C4'-P-C4' energy: -67.191
flat angles P-C4'-P energy: -46.885
tors. eta vs tors. theta energy: -62.182
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -849.103386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.103386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.765233 (E_RNA)
where:
Base-Base interactions energy: -580.552
where: short stacking energy: -255.283
Base-Backbone interact. energy: -1.475
local terms energy: -267.737677
where:
bonds (distance) C4'-P energy: -59.258
bonds (distance) P-C4' energy: -59.630
flat angles C4'-P-C4' energy: -55.521
flat angles P-C4'-P energy: -34.696
tors. eta vs tors. theta energy: -58.633
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -774.215148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.215148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.811589 (E_RNA)
where:
Base-Base interactions energy: -525.903
where: short stacking energy: -225.862
Base-Backbone interact. energy: -2.186
local terms energy: -246.722313
where:
bonds (distance) C4'-P energy: -43.599
bonds (distance) P-C4' energy: -64.524
flat angles C4'-P-C4' energy: -60.865
flat angles P-C4'-P energy: -39.967
tors. eta vs tors. theta energy: -37.766
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -729.898698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.898698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.185751 (E_RNA)
where:
Base-Base interactions energy: -489.672
where: short stacking energy: -218.264
Base-Backbone interact. energy: 0.849
local terms energy: -241.362560
where:
bonds (distance) C4'-P energy: -55.919
bonds (distance) P-C4' energy: -55.518
flat angles C4'-P-C4' energy: -57.200
flat angles P-C4'-P energy: -32.676
tors. eta vs tors. theta energy: -40.050
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -750.516993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.516993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.608965 (E_RNA)
where:
Base-Base interactions energy: -487.201
where: short stacking energy: -211.571
Base-Backbone interact. energy: -0.852
local terms energy: -263.556094
where:
bonds (distance) C4'-P energy: -60.390
bonds (distance) P-C4' energy: -61.488
flat angles C4'-P-C4' energy: -56.834
flat angles P-C4'-P energy: -30.781
tors. eta vs tors. theta energy: -54.063
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -655.557491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.557491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.020636 (E_RNA)
where:
Base-Base interactions energy: -430.193
where: short stacking energy: -186.716
Base-Backbone interact. energy: -1.370
local terms energy: -224.457761
where:
bonds (distance) C4'-P energy: -53.392
bonds (distance) P-C4' energy: -51.281
flat angles C4'-P-C4' energy: -60.523
flat angles P-C4'-P energy: -23.686
tors. eta vs tors. theta energy: -35.575
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -671.980457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.980457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.660510 (E_RNA)
where:
Base-Base interactions energy: -454.569
where: short stacking energy: -192.711
Base-Backbone interact. energy: 1.106
local terms energy: -220.197605
where:
bonds (distance) C4'-P energy: -37.192
bonds (distance) P-C4' energy: -50.019
flat angles C4'-P-C4' energy: -56.126
flat angles P-C4'-P energy: -27.638
tors. eta vs tors. theta energy: -49.224
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1127.691083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.691083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.144142 (E_RNA)
where:
Base-Base interactions energy: -801.367
where: short stacking energy: -303.724
Base-Backbone interact. energy: 2.005
local terms energy: -328.781943
where:
bonds (distance) C4'-P energy: -65.867
bonds (distance) P-C4' energy: -65.761
flat angles C4'-P-C4' energy: -68.841
flat angles P-C4'-P energy: -49.731
tors. eta vs tors. theta energy: -78.582
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1030.825952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.825952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.285849 (E_RNA)
where:
Base-Base interactions energy: -705.403
where: short stacking energy: -318.139
Base-Backbone interact. energy: -2.269
local terms energy: -323.613117
where:
bonds (distance) C4'-P energy: -60.304
bonds (distance) P-C4' energy: -61.629
flat angles C4'-P-C4' energy: -73.764
flat angles P-C4'-P energy: -40.002
tors. eta vs tors. theta energy: -87.914
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1001.968163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.968163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.118051 (E_RNA)
where:
Base-Base interactions energy: -684.786
where: short stacking energy: -298.124
Base-Backbone interact. energy: -1.434
local terms energy: -315.898064
where:
bonds (distance) C4'-P energy: -66.134
bonds (distance) P-C4' energy: -57.646
flat angles C4'-P-C4' energy: -71.193
flat angles P-C4'-P energy: -46.834
tors. eta vs tors. theta energy: -74.091
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -933.265739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.265739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.528189 (E_RNA)
where:
Base-Base interactions energy: -637.300
where: short stacking energy: -274.926
Base-Backbone interact. energy: 0.211
local terms energy: -296.439924
where:
bonds (distance) C4'-P energy: -63.606
bonds (distance) P-C4' energy: -61.540
flat angles C4'-P-C4' energy: -66.038
flat angles P-C4'-P energy: -41.616
tors. eta vs tors. theta energy: -63.640
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -888.722821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.722821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.165243 (E_RNA)
where:
Base-Base interactions energy: -607.261
where: short stacking energy: -263.645
Base-Backbone interact. energy: -2.352
local terms energy: -280.551993
where:
bonds (distance) C4'-P energy: -46.999
bonds (distance) P-C4' energy: -58.040
flat angles C4'-P-C4' energy: -66.851
flat angles P-C4'-P energy: -39.262
tors. eta vs tors. theta energy: -69.399
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -805.856059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.856059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.185132 (E_RNA)
where:
Base-Base interactions energy: -564.099
where: short stacking energy: -250.034
Base-Backbone interact. energy: 3.518
local terms energy: -245.603428
where:
bonds (distance) C4'-P energy: -43.568
bonds (distance) P-C4' energy: -63.294
flat angles C4'-P-C4' energy: -49.230
flat angles P-C4'-P energy: -37.621
tors. eta vs tors. theta energy: -51.890
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -733.470439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.470439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.915599 (E_RNA)
where:
Base-Base interactions energy: -490.439
where: short stacking energy: -212.050
Base-Backbone interact. energy: -0.697
local terms energy: -242.779815
where:
bonds (distance) C4'-P energy: -58.098
bonds (distance) P-C4' energy: -58.733
flat angles C4'-P-C4' energy: -57.437
flat angles P-C4'-P energy: -27.324
tors. eta vs tors. theta energy: -41.188
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -705.556795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.556795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.310838 (E_RNA)
where:
Base-Base interactions energy: -474.998
where: short stacking energy: -208.944
Base-Backbone interact. energy: -1.556
local terms energy: -229.756571
where:
bonds (distance) C4'-P energy: -46.093
bonds (distance) P-C4' energy: -59.268
flat angles C4'-P-C4' energy: -57.370
flat angles P-C4'-P energy: -27.065
tors. eta vs tors. theta energy: -39.961
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -727.638932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.638932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.401370 (E_RNA)
where:
Base-Base interactions energy: -480.236
where: short stacking energy: -207.012
Base-Backbone interact. energy: 2.728
local terms energy: -250.893689
where:
bonds (distance) C4'-P energy: -46.713
bonds (distance) P-C4' energy: -60.113
flat angles C4'-P-C4' energy: -60.043
flat angles P-C4'-P energy: -37.216
tors. eta vs tors. theta energy: -46.808
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -671.783728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.783728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.539385 (E_RNA)
where:
Base-Base interactions energy: -448.239
where: short stacking energy: -204.233
Base-Backbone interact. energy: 0.285
local terms energy: -226.585593
where:
bonds (distance) C4'-P energy: -45.790
bonds (distance) P-C4' energy: -44.655
flat angles C4'-P-C4' energy: -61.921
flat angles P-C4'-P energy: -30.875
tors. eta vs tors. theta energy: -43.344
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1141.342394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.342394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.264220 (E_RNA)
where:
Base-Base interactions energy: -811.671
where: short stacking energy: -318.782
Base-Backbone interact. energy: -0.543
local terms energy: -330.050538
where:
bonds (distance) C4'-P energy: -68.443
bonds (distance) P-C4' energy: -62.152
flat angles C4'-P-C4' energy: -70.484
flat angles P-C4'-P energy: -42.759
tors. eta vs tors. theta energy: -86.212
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1021.769144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.769144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.038665 (E_RNA)
where:
Base-Base interactions energy: -722.419
where: short stacking energy: -317.095
Base-Backbone interact. energy: -2.501
local terms energy: -297.118110
where:
bonds (distance) C4'-P energy: -66.815
bonds (distance) P-C4' energy: -54.996
flat angles C4'-P-C4' energy: -58.201
flat angles P-C4'-P energy: -38.569
tors. eta vs tors. theta energy: -78.537
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -978.381557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.381557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.755262 (E_RNA)
where:
Base-Base interactions energy: -676.150
where: short stacking energy: -296.991
Base-Backbone interact. energy: 0.665
local terms energy: -303.269652
where:
bonds (distance) C4'-P energy: -54.215
bonds (distance) P-C4' energy: -63.575
flat angles C4'-P-C4' energy: -70.632
flat angles P-C4'-P energy: -44.766
tors. eta vs tors. theta energy: -70.081
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -952.443553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.443553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.324290 (E_RNA)
where:
Base-Base interactions energy: -646.946
where: short stacking energy: -258.160
Base-Backbone interact. energy: 1.071
local terms energy: -307.449662
where:
bonds (distance) C4'-P energy: -58.797
bonds (distance) P-C4' energy: -68.824
flat angles C4'-P-C4' energy: -65.222
flat angles P-C4'-P energy: -44.654
tors. eta vs tors. theta energy: -69.953
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -853.923590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.923590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.109855 (E_RNA)
where:
Base-Base interactions energy: -566.469
where: short stacking energy: -246.104
Base-Backbone interact. energy: -1.806
local terms energy: -285.834630
where:
bonds (distance) C4'-P energy: -57.068
bonds (distance) P-C4' energy: -66.314
flat angles C4'-P-C4' energy: -54.217
flat angles P-C4'-P energy: -47.134
tors. eta vs tors. theta energy: -61.102
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -791.055213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.055213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.266535 (E_RNA)
where:
Base-Base interactions energy: -532.950
where: short stacking energy: -221.328
Base-Backbone interact. energy: -1.922
local terms energy: -256.395340
where:
bonds (distance) C4'-P energy: -48.240
bonds (distance) P-C4' energy: -62.979
flat angles C4'-P-C4' energy: -63.490
flat angles P-C4'-P energy: -39.512
tors. eta vs tors. theta energy: -42.174
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -722.236698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.236698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.611884 (E_RNA)
where:
Base-Base interactions energy: -489.429
where: short stacking energy: -210.848
Base-Backbone interact. energy: 1.042
local terms energy: -234.224119
where:
bonds (distance) C4'-P energy: -54.321
bonds (distance) P-C4' energy: -61.355
flat angles C4'-P-C4' energy: -57.851
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -38.063
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -696.264555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.264555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.638995 (E_RNA)
where:
Base-Base interactions energy: -460.370
where: short stacking energy: -193.066
Base-Backbone interact. energy: -0.137
local terms energy: -236.132362
where:
bonds (distance) C4'-P energy: -54.791
bonds (distance) P-C4' energy: -61.414
flat angles C4'-P-C4' energy: -55.230
flat angles P-C4'-P energy: -23.353
tors. eta vs tors. theta energy: -41.344
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -705.432744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.432744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.935257 (E_RNA)
where:
Base-Base interactions energy: -481.283
where: short stacking energy: -208.669
Base-Backbone interact. energy: 1.244
local terms energy: -225.896058
where:
bonds (distance) C4'-P energy: -44.730
bonds (distance) P-C4' energy: -57.404
flat angles C4'-P-C4' energy: -53.823
flat angles P-C4'-P energy: -36.148
tors. eta vs tors. theta energy: -33.791
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -652.682346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.682346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.989286 (E_RNA)
where:
Base-Base interactions energy: -451.354
where: short stacking energy: -179.068
Base-Backbone interact. energy: 1.701
local terms energy: -206.336329
where:
bonds (distance) C4'-P energy: -51.507
bonds (distance) P-C4' energy: -48.828
flat angles C4'-P-C4' energy: -42.422
flat angles P-C4'-P energy: -40.800
tors. eta vs tors. theta energy: -22.778
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: 1, replica: 6
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1119.202007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.202007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.662353 (E_RNA)
where:
Base-Base interactions energy: -799.376
where: short stacking energy: -315.046
Base-Backbone interact. energy: -1.274
local terms energy: -319.011947
where:
bonds (distance) C4'-P energy: -59.043
bonds (distance) P-C4' energy: -62.100
flat angles C4'-P-C4' energy: -67.794
flat angles P-C4'-P energy: -46.973
tors. eta vs tors. theta energy: -83.102
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -995.204244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.204244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.041688 (E_RNA)
where:
Base-Base interactions energy: -688.654
where: short stacking energy: -288.167
Base-Backbone interact. energy: -2.204
local terms energy: -305.183851
where:
bonds (distance) C4'-P energy: -59.918
bonds (distance) P-C4' energy: -69.796
flat angles C4'-P-C4' energy: -61.880
flat angles P-C4'-P energy: -45.574
tors. eta vs tors. theta energy: -68.016
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: 3, replica: 5
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1007.648678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.648678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.860853 (E_RNA)
where:
Base-Base interactions energy: -704.955
where: short stacking energy: -318.250
Base-Backbone interact. energy: -3.166
local terms energy: -299.739718
where:
bonds (distance) C4'-P energy: -49.238
bonds (distance) P-C4' energy: -61.897
flat angles C4'-P-C4' energy: -72.960
flat angles P-C4'-P energy: -38.319
tors. eta vs tors. theta energy: -77.326
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -984.566162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.566162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.950272 (E_RNA)
where:
Base-Base interactions energy: -674.332
where: short stacking energy: -278.305
Base-Backbone interact. energy: -0.410
local terms energy: -310.208105
where:
bonds (distance) C4'-P energy: -63.666
bonds (distance) P-C4' energy: -58.949
flat angles C4'-P-C4' energy: -74.044
flat angles P-C4'-P energy: -44.796
tors. eta vs tors. theta energy: -68.754
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -863.733980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.733980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.900683 (E_RNA)
where:
Base-Base interactions energy: -581.665
where: short stacking energy: -256.406
Base-Backbone interact. energy: -0.289
local terms energy: -281.946996
where:
bonds (distance) C4'-P energy: -62.095
bonds (distance) P-C4' energy: -60.284
flat angles C4'-P-C4' energy: -67.363
flat angles P-C4'-P energy: -32.452
tors. eta vs tors. theta energy: -59.754
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -802.447735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.447735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.378132 (E_RNA)
where:
Base-Base interactions energy: -530.948
where: short stacking energy: -238.725
Base-Backbone interact. energy: -1.048
local terms energy: -271.381952
where:
bonds (distance) C4'-P energy: -65.983
bonds (distance) P-C4' energy: -63.212
flat angles C4'-P-C4' energy: -59.462
flat angles P-C4'-P energy: -33.274
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -768.585863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.585863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.853549 (E_RNA)
where:
Base-Base interactions energy: -514.654
where: short stacking energy: -217.913
Base-Backbone interact. energy: 1.756
local terms energy: -255.955554
where:
bonds (distance) C4'-P energy: -53.353
bonds (distance) P-C4' energy: -64.171
flat angles C4'-P-C4' energy: -55.294
flat angles P-C4'-P energy: -34.935
tors. eta vs tors. theta energy: -48.203
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -721.660227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.660227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.213514 (E_RNA)
where:
Base-Base interactions energy: -499.725
where: short stacking energy: -213.149
Base-Backbone interact. energy: -1.380
local terms energy: -221.107720
where:
bonds (distance) C4'-P energy: -55.261
bonds (distance) P-C4' energy: -43.912
flat angles C4'-P-C4' energy: -58.710
flat angles P-C4'-P energy: -25.499
tors. eta vs tors. theta energy: -37.725
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -712.966056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.966056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.662005 (E_RNA)
where:
Base-Base interactions energy: -487.256
where: short stacking energy: -210.191
Base-Backbone interact. energy: -0.975
local terms energy: -225.431122
where:
bonds (distance) C4'-P energy: -57.203
bonds (distance) P-C4' energy: -41.770
flat angles C4'-P-C4' energy: -56.583
flat angles P-C4'-P energy: -35.945
tors. eta vs tors. theta energy: -33.931
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -677.873581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.873581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.272588 (E_RNA)
where:
Base-Base interactions energy: -488.901
where: short stacking energy: -203.439
Base-Backbone interact. energy: -1.934
local terms energy: -187.436990
where:
bonds (distance) C4'-P energy: -42.994
bonds (distance) P-C4' energy: -34.818
flat angles C4'-P-C4' energy: -50.406
flat angles P-C4'-P energy: -30.335
tors. eta vs tors. theta energy: -28.884
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1124.060279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.060279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.593137 (E_RNA)
where:
Base-Base interactions energy: -798.506
where: short stacking energy: -320.101
Base-Backbone interact. energy: 2.252
local terms energy: -328.339116
where:
bonds (distance) C4'-P energy: -52.560
bonds (distance) P-C4' energy: -69.533
flat angles C4'-P-C4' energy: -72.773
flat angles P-C4'-P energy: -47.646
tors. eta vs tors. theta energy: -85.826
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1016.908557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.908557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.485974 (E_RNA)
where:
Base-Base interactions energy: -711.539
where: short stacking energy: -299.808
Base-Backbone interact. energy: 2.882
local terms energy: -308.828815
where:
bonds (distance) C4'-P energy: -65.083
bonds (distance) P-C4' energy: -58.008
flat angles C4'-P-C4' energy: -67.123
flat angles P-C4'-P energy: -40.816
tors. eta vs tors. theta energy: -77.800
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1044.992755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.992755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.075612 (E_RNA)
where:
Base-Base interactions energy: -729.212
where: short stacking energy: -309.563
Base-Backbone interact. energy: 2.071
local terms energy: -317.934828
where:
bonds (distance) C4'-P energy: -68.679
bonds (distance) P-C4' energy: -73.709
flat angles C4'-P-C4' energy: -63.672
flat angles P-C4'-P energy: -33.210
tors. eta vs tors. theta energy: -78.665
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -967.076583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.076583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.858562 (E_RNA)
where:
Base-Base interactions energy: -658.701
where: short stacking energy: -281.709
Base-Backbone interact. energy: -2.326
local terms energy: -306.831106
where:
bonds (distance) C4'-P energy: -62.607
bonds (distance) P-C4' energy: -61.172
flat angles C4'-P-C4' energy: -68.069
flat angles P-C4'-P energy: -52.661
tors. eta vs tors. theta energy: -62.322
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -900.450096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.450096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.961967 (E_RNA)
where:
Base-Base interactions energy: -621.942
where: short stacking energy: -287.609
Base-Backbone interact. energy: -1.099
local terms energy: -277.920368
where:
bonds (distance) C4'-P energy: -62.533
bonds (distance) P-C4' energy: -48.421
flat angles C4'-P-C4' energy: -65.424
flat angles P-C4'-P energy: -32.715
tors. eta vs tors. theta energy: -68.826
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -779.427074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.427074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.248946 (E_RNA)
where:
Base-Base interactions energy: -536.675
where: short stacking energy: -222.228
Base-Backbone interact. energy: 2.897
local terms energy: -246.471403
where:
bonds (distance) C4'-P energy: -58.602
bonds (distance) P-C4' energy: -45.492
flat angles C4'-P-C4' energy: -59.189
flat angles P-C4'-P energy: -34.677
tors. eta vs tors. theta energy: -48.512
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -780.624938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.624938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.317693 (E_RNA)
where:
Base-Base interactions energy: -516.491
where: short stacking energy: -232.940
Base-Backbone interact. energy: -1.410
local terms energy: -263.417547
where:
bonds (distance) C4'-P energy: -60.828
bonds (distance) P-C4' energy: -56.439
flat angles C4'-P-C4' energy: -58.592
flat angles P-C4'-P energy: -43.492
tors. eta vs tors. theta energy: -44.065
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -720.427674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.427674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.916743 (E_RNA)
where:
Base-Base interactions energy: -461.847
where: short stacking energy: -197.957
Base-Backbone interact. energy: 1.331
local terms energy: -260.400332
where:
bonds (distance) C4'-P energy: -61.561
bonds (distance) P-C4' energy: -61.099
flat angles C4'-P-C4' energy: -63.342
flat angles P-C4'-P energy: -40.301
tors. eta vs tors. theta energy: -34.097
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -719.820771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.820771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.020926 (E_RNA)
where:
Base-Base interactions energy: -490.965
where: short stacking energy: -201.360
Base-Backbone interact. energy: 4.581
local terms energy: -234.636916
where:
bonds (distance) C4'-P energy: -48.358
bonds (distance) P-C4' energy: -46.106
flat angles C4'-P-C4' energy: -61.177
flat angles P-C4'-P energy: -36.718
tors. eta vs tors. theta energy: -42.278
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: 10, replica: 1
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -652.438908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.438908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.038810 (E_RNA)
where:
Base-Base interactions energy: -446.638
where: short stacking energy: -182.896
Base-Backbone interact. energy: -1.629
local terms energy: -204.772143
where:
bonds (distance) C4'-P energy: -39.522
bonds (distance) P-C4' energy: -50.979
flat angles C4'-P-C4' energy: -38.225
flat angles P-C4'-P energy: -33.107
tors. eta vs tors. theta energy: -42.940
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1111.816995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.816995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.661445 (E_RNA)
where:
Base-Base interactions energy: -794.739
where: short stacking energy: -296.645
Base-Backbone interact. energy: -1.306
local terms energy: -316.616882
where:
bonds (distance) C4'-P energy: -61.097
bonds (distance) P-C4' energy: -68.928
flat angles C4'-P-C4' energy: -67.510
flat angles P-C4'-P energy: -40.616
tors. eta vs tors. theta energy: -78.466
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1014.733879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.733879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.071245 (E_RNA)
where:
Base-Base interactions energy: -719.915
where: short stacking energy: -297.968
Base-Backbone interact. energy: -0.643
local terms energy: -294.512623
where:
bonds (distance) C4'-P energy: -65.813
bonds (distance) P-C4' energy: -61.308
flat angles C4'-P-C4' energy: -60.632
flat angles P-C4'-P energy: -39.267
tors. eta vs tors. theta energy: -67.493
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1013.911418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.911418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.333087 (E_RNA)
where:
Base-Base interactions energy: -724.443
where: short stacking energy: -299.243
Base-Backbone interact. energy: -1.485
local terms energy: -288.405490
where:
bonds (distance) C4'-P energy: -61.072
bonds (distance) P-C4' energy: -59.298
flat angles C4'-P-C4' energy: -52.977
flat angles P-C4'-P energy: -38.501
tors. eta vs tors. theta energy: -76.558
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -996.518730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.518730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.539332 (E_RNA)
where:
Base-Base interactions energy: -702.978
where: short stacking energy: -312.196
Base-Backbone interact. energy: -0.652
local terms energy: -293.909370
where:
bonds (distance) C4'-P energy: -62.583
bonds (distance) P-C4' energy: -55.049
flat angles C4'-P-C4' energy: -64.874
flat angles P-C4'-P energy: -38.633
tors. eta vs tors. theta energy: -72.771
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -885.229328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.229328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.957349 (E_RNA)
where:
Base-Base interactions energy: -599.398
where: short stacking energy: -266.839
Base-Backbone interact. energy: -0.471
local terms energy: -286.088219
where:
bonds (distance) C4'-P energy: -62.444
bonds (distance) P-C4' energy: -54.928
flat angles C4'-P-C4' energy: -66.216
flat angles P-C4'-P energy: -31.598
tors. eta vs tors. theta energy: -70.902
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -836.131220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.131220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.476741 (E_RNA)
where:
Base-Base interactions energy: -569.757
where: short stacking energy: -257.679
Base-Backbone interact. energy: -1.809
local terms energy: -264.910961
where:
bonds (distance) C4'-P energy: -49.809
bonds (distance) P-C4' energy: -51.637
flat angles C4'-P-C4' energy: -65.669
flat angles P-C4'-P energy: -41.602
tors. eta vs tors. theta energy: -56.194
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -797.038896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.038896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.328375 (E_RNA)
where:
Base-Base interactions energy: -526.526
where: short stacking energy: -218.109
Base-Backbone interact. energy: -1.683
local terms energy: -269.119566
where:
bonds (distance) C4'-P energy: -49.797
bonds (distance) P-C4' energy: -62.748
flat angles C4'-P-C4' energy: -67.425
flat angles P-C4'-P energy: -39.539
tors. eta vs tors. theta energy: -49.610
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -717.403867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.403867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.597544 (E_RNA)
where:
Base-Base interactions energy: -484.668
where: short stacking energy: -205.184
Base-Backbone interact. energy: 1.238
local terms energy: -234.167958
where:
bonds (distance) C4'-P energy: -44.198
bonds (distance) P-C4' energy: -55.514
flat angles C4'-P-C4' energy: -65.300
flat angles P-C4'-P energy: -26.907
tors. eta vs tors. theta energy: -42.249
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -705.275906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.275906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.881802 (E_RNA)
where:
Base-Base interactions energy: -470.352
where: short stacking energy: -220.943
Base-Backbone interact. energy: 0.919
local terms energy: -236.448632
where:
bonds (distance) C4'-P energy: -46.462
bonds (distance) P-C4' energy: -55.828
flat angles C4'-P-C4' energy: -56.199
flat angles P-C4'-P energy: -40.444
tors. eta vs tors. theta energy: -37.516
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -671.813735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.813735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.223711 (E_RNA)
where:
Base-Base interactions energy: -447.167
where: short stacking energy: -188.044
Base-Backbone interact. energy: -0.697
local terms energy: -224.360334
where:
bonds (distance) C4'-P energy: -50.043
bonds (distance) P-C4' energy: -53.921
flat angles C4'-P-C4' energy: -53.689
flat angles P-C4'-P energy: -33.373
tors. eta vs tors. theta energy: -33.335
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1115.427981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.427981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.949029 (E_RNA)
where:
Base-Base interactions energy: -787.249
where: short stacking energy: -307.549
Base-Backbone interact. energy: -2.600
local terms energy: -326.100296
where:
bonds (distance) C4'-P energy: -63.685
bonds (distance) P-C4' energy: -71.548
flat angles C4'-P-C4' energy: -72.150
flat angles P-C4'-P energy: -44.480
tors. eta vs tors. theta energy: -74.238
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1035.289616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.289616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.147190 (E_RNA)
where:
Base-Base interactions energy: -702.535
where: short stacking energy: -300.325
Base-Backbone interact. energy: -2.154
local terms energy: -333.458628
where:
bonds (distance) C4'-P energy: -66.064
bonds (distance) P-C4' energy: -59.520
flat angles C4'-P-C4' energy: -73.674
flat angles P-C4'-P energy: -54.143
tors. eta vs tors. theta energy: -80.057
Dist. restrs. and SS energy: 2.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1029.131679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.131679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.246627 (E_RNA)
where:
Base-Base interactions energy: -725.028
where: short stacking energy: -293.454
Base-Backbone interact. energy: -1.330
local terms energy: -302.888683
where:
bonds (distance) C4'-P energy: -57.529
bonds (distance) P-C4' energy: -59.174
flat angles C4'-P-C4' energy: -66.226
flat angles P-C4'-P energy: -39.657
tors. eta vs tors. theta energy: -80.302
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -948.906436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.906436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.258748 (E_RNA)
where:
Base-Base interactions energy: -658.246
where: short stacking energy: -282.006
Base-Backbone interact. energy: -0.704
local terms energy: -290.308552
where:
bonds (distance) C4'-P energy: -56.337
bonds (distance) P-C4' energy: -59.180
flat angles C4'-P-C4' energy: -61.792
flat angles P-C4'-P energy: -48.446
tors. eta vs tors. theta energy: -64.554
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -853.086299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.086299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.370778 (E_RNA)
where:
Base-Base interactions energy: -591.729
where: short stacking energy: -248.412
Base-Backbone interact. energy: 2.254
local terms energy: -263.895296
where:
bonds (distance) C4'-P energy: -55.888
bonds (distance) P-C4' energy: -63.085
flat angles C4'-P-C4' energy: -55.621
flat angles P-C4'-P energy: -33.795
tors. eta vs tors. theta energy: -55.506
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -838.945320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.945320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.395687 (E_RNA)
where:
Base-Base interactions energy: -567.097
where: short stacking energy: -232.535
Base-Backbone interact. energy: -0.521
local terms energy: -271.777285
where:
bonds (distance) C4'-P energy: -55.313
bonds (distance) P-C4' energy: -55.712
flat angles C4'-P-C4' energy: -64.582
flat angles P-C4'-P energy: -37.954
tors. eta vs tors. theta energy: -58.216
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -782.781284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.781284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.275476 (E_RNA)
where:
Base-Base interactions energy: -532.437
where: short stacking energy: -228.690
Base-Backbone interact. energy: 0.705
local terms energy: -251.544196
where:
bonds (distance) C4'-P energy: -54.366
bonds (distance) P-C4' energy: -55.351
flat angles C4'-P-C4' energy: -53.855
flat angles P-C4'-P energy: -34.264
tors. eta vs tors. theta energy: -53.707
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -767.520923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.520923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.141238 (E_RNA)
where:
Base-Base interactions energy: -523.449
where: short stacking energy: -242.264
Base-Backbone interact. energy: -1.437
local terms energy: -244.255007
where:
bonds (distance) C4'-P energy: -51.764
bonds (distance) P-C4' energy: -55.901
flat angles C4'-P-C4' energy: -49.326
flat angles P-C4'-P energy: -33.480
tors. eta vs tors. theta energy: -53.784
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -713.210927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.210927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.114555 (E_RNA)
where:
Base-Base interactions energy: -467.344
where: short stacking energy: -195.156
Base-Backbone interact. energy: 1.158
local terms energy: -248.928647
where:
bonds (distance) C4'-P energy: -51.098
bonds (distance) P-C4' energy: -56.469
flat angles C4'-P-C4' energy: -62.448
flat angles P-C4'-P energy: -36.219
tors. eta vs tors. theta energy: -42.695
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -662.750868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.750868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.291014 (E_RNA)
where:
Base-Base interactions energy: -452.535
where: short stacking energy: -194.589
Base-Backbone interact. energy: -1.255
local terms energy: -209.500666
where:
bonds (distance) C4'-P energy: -47.007
bonds (distance) P-C4' energy: -48.480
flat angles C4'-P-C4' energy: -51.879
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -37.931
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1123.550062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.550062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.868620 (E_RNA)
where:
Base-Base interactions energy: -785.275
where: short stacking energy: -301.482
Base-Backbone interact. energy: -2.862
local terms energy: -335.731387
where:
bonds (distance) C4'-P energy: -67.722
bonds (distance) P-C4' energy: -58.429
flat angles C4'-P-C4' energy: -77.830
flat angles P-C4'-P energy: -52.660
tors. eta vs tors. theta energy: -79.091
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1034.182637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.182637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.664661 (E_RNA)
where:
Base-Base interactions energy: -716.055
where: short stacking energy: -310.600
Base-Backbone interact. energy: -0.214
local terms energy: -318.395902
where:
bonds (distance) C4'-P energy: -66.853
bonds (distance) P-C4' energy: -56.884
flat angles C4'-P-C4' energy: -71.048
flat angles P-C4'-P energy: -50.550
tors. eta vs tors. theta energy: -73.061
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -991.233772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.233772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.671768 (E_RNA)
where:
Base-Base interactions energy: -676.221
where: short stacking energy: -294.041
Base-Backbone interact. energy: -1.732
local terms energy: -313.719324
where:
bonds (distance) C4'-P energy: -65.700
bonds (distance) P-C4' energy: -60.861
flat angles C4'-P-C4' energy: -63.453
flat angles P-C4'-P energy: -49.793
tors. eta vs tors. theta energy: -73.913
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -963.085095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.085095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.558992 (E_RNA)
where:
Base-Base interactions energy: -659.753
where: short stacking energy: -297.287
Base-Backbone interact. energy: -0.864
local terms energy: -302.942252
where:
bonds (distance) C4'-P energy: -58.887
bonds (distance) P-C4' energy: -62.837
flat angles C4'-P-C4' energy: -68.794
flat angles P-C4'-P energy: -44.789
tors. eta vs tors. theta energy: -67.636
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -857.392676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.392676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.143377 (E_RNA)
where:
Base-Base interactions energy: -570.038
where: short stacking energy: -255.540
Base-Backbone interact. energy: 0.232
local terms energy: -288.338041
where:
bonds (distance) C4'-P energy: -60.435
bonds (distance) P-C4' energy: -58.531
flat angles C4'-P-C4' energy: -70.269
flat angles P-C4'-P energy: -43.169
tors. eta vs tors. theta energy: -55.934
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -856.794604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.794604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.032792 (E_RNA)
where:
Base-Base interactions energy: -593.372
where: short stacking energy: -248.461
Base-Backbone interact. energy: -1.326
local terms energy: -262.334636
where:
bonds (distance) C4'-P energy: -54.763
bonds (distance) P-C4' energy: -55.329
flat angles C4'-P-C4' energy: -62.109
flat angles P-C4'-P energy: -29.605
tors. eta vs tors. theta energy: -60.530
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -822.211447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.211447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.707962 (E_RNA)
where:
Base-Base interactions energy: -559.340
where: short stacking energy: -226.537
Base-Backbone interact. energy: -1.533
local terms energy: -261.835223
where:
bonds (distance) C4'-P energy: -59.672
bonds (distance) P-C4' energy: -50.989
flat angles C4'-P-C4' energy: -62.292
flat angles P-C4'-P energy: -34.991
tors. eta vs tors. theta energy: -53.891
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -713.149748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.149748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.974462 (E_RNA)
where:
Base-Base interactions energy: -475.907
where: short stacking energy: -191.399
Base-Backbone interact. energy: 2.115
local terms energy: -240.182071
where:
bonds (distance) C4'-P energy: -39.925
bonds (distance) P-C4' energy: -63.599
flat angles C4'-P-C4' energy: -58.635
flat angles P-C4'-P energy: -40.412
tors. eta vs tors. theta energy: -37.611
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -668.463577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.463577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.559133 (E_RNA)
where:
Base-Base interactions energy: -452.374
where: short stacking energy: -188.717
Base-Backbone interact. energy: -0.909
local terms energy: -216.276780
where:
bonds (distance) C4'-P energy: -41.811
bonds (distance) P-C4' energy: -55.513
flat angles C4'-P-C4' energy: -51.819
flat angles P-C4'-P energy: -28.685
tors. eta vs tors. theta energy: -38.449
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -649.140175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.140175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.430168 (E_RNA)
where:
Base-Base interactions energy: -428.732
where: short stacking energy: -188.871
Base-Backbone interact. energy: -0.979
local terms energy: -220.719086
where:
bonds (distance) C4'-P energy: -46.813
bonds (distance) P-C4' energy: -57.178
flat angles C4'-P-C4' energy: -57.976
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -34.149
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1144.600335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.600335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.024516 (E_RNA)
where:
Base-Base interactions energy: -814.393
where: short stacking energy: -318.477
Base-Backbone interact. energy: -3.332
local terms energy: -327.299968
where:
bonds (distance) C4'-P energy: -48.275
bonds (distance) P-C4' energy: -71.988
flat angles C4'-P-C4' energy: -74.568
flat angles P-C4'-P energy: -48.399
tors. eta vs tors. theta energy: -84.071
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1045.341557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.341557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.500283 (E_RNA)
where:
Base-Base interactions energy: -731.935
where: short stacking energy: -302.491
Base-Backbone interact. energy: -1.918
local terms energy: -311.648011
where:
bonds (distance) C4'-P energy: -60.991
bonds (distance) P-C4' energy: -66.417
flat angles C4'-P-C4' energy: -66.114
flat angles P-C4'-P energy: -40.483
tors. eta vs tors. theta energy: -77.643
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -974.983733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.983733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.176312 (E_RNA)
where:
Base-Base interactions energy: -672.482
where: short stacking energy: -288.883
Base-Backbone interact. energy: -1.106
local terms energy: -301.588305
where:
bonds (distance) C4'-P energy: -62.678
bonds (distance) P-C4' energy: -61.456
flat angles C4'-P-C4' energy: -65.229
flat angles P-C4'-P energy: -36.240
tors. eta vs tors. theta energy: -75.986
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -954.819118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.819118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.573616 (E_RNA)
where:
Base-Base interactions energy: -676.238
where: short stacking energy: -294.969
Base-Backbone interact. energy: -2.168
local terms energy: -277.167725
where:
bonds (distance) C4'-P energy: -50.261
bonds (distance) P-C4' energy: -66.114
flat angles C4'-P-C4' energy: -67.930
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -68.937
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -863.192590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.192590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.386743 (E_RNA)
where:
Base-Base interactions energy: -587.765
where: short stacking energy: -258.202
Base-Backbone interact. energy: -0.965
local terms energy: -274.656941
where:
bonds (distance) C4'-P energy: -54.201
bonds (distance) P-C4' energy: -60.644
flat angles C4'-P-C4' energy: -64.752
flat angles P-C4'-P energy: -40.657
tors. eta vs tors. theta energy: -54.403
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -841.292838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.292838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.718719 (E_RNA)
where:
Base-Base interactions energy: -562.163
where: short stacking energy: -240.374
Base-Backbone interact. energy: -2.044
local terms energy: -277.511750
where:
bonds (distance) C4'-P energy: -53.153
bonds (distance) P-C4' energy: -67.262
flat angles C4'-P-C4' energy: -68.342
flat angles P-C4'-P energy: -32.838
tors. eta vs tors. theta energy: -55.916
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -804.002435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.002435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.397453 (E_RNA)
where:
Base-Base interactions energy: -543.345
where: short stacking energy: -227.971
Base-Backbone interact. energy: -1.558
local terms energy: -259.494094
where:
bonds (distance) C4'-P energy: -56.856
bonds (distance) P-C4' energy: -60.962
flat angles C4'-P-C4' energy: -57.975
flat angles P-C4'-P energy: -40.194
tors. eta vs tors. theta energy: -43.507
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -734.098047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.098047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.907095 (E_RNA)
where:
Base-Base interactions energy: -482.929
where: short stacking energy: -206.864
Base-Backbone interact. energy: 2.229
local terms energy: -254.207016
where:
bonds (distance) C4'-P energy: -61.334
bonds (distance) P-C4' energy: -51.318
flat angles C4'-P-C4' energy: -63.376
flat angles P-C4'-P energy: -36.219
tors. eta vs tors. theta energy: -41.960
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -680.202118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.202118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.812025 (E_RNA)
where:
Base-Base interactions energy: -452.073
where: short stacking energy: -198.504
Base-Backbone interact. energy: -1.496
local terms energy: -227.242683
where:
bonds (distance) C4'-P energy: -49.106
bonds (distance) P-C4' energy: -46.707
flat angles C4'-P-C4' energy: -54.448
flat angles P-C4'-P energy: -39.393
tors. eta vs tors. theta energy: -37.588
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -653.388230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.388230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.123841 (E_RNA)
where:
Base-Base interactions energy: -444.956
where: short stacking energy: -190.412
Base-Backbone interact. energy: 0.115
local terms energy: -209.282608
where:
bonds (distance) C4'-P energy: -40.029
bonds (distance) P-C4' energy: -50.904
flat angles C4'-P-C4' energy: -59.829
flat angles P-C4'-P energy: -26.069
tors. eta vs tors. theta energy: -32.452
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1121.111119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.111119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.320952 (E_RNA)
where:
Base-Base interactions energy: -811.137
where: short stacking energy: -313.975
Base-Backbone interact. energy: -2.840
local terms energy: -307.344166
where:
bonds (distance) C4'-P energy: -52.258
bonds (distance) P-C4' energy: -62.673
flat angles C4'-P-C4' energy: -72.753
flat angles P-C4'-P energy: -38.940
tors. eta vs tors. theta energy: -80.720
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1014.748067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.748067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.142606 (E_RNA)
where:
Base-Base interactions energy: -703.306
where: short stacking energy: -290.741
Base-Backbone interact. energy: -2.674
local terms energy: -312.162490
where:
bonds (distance) C4'-P energy: -57.304
bonds (distance) P-C4' energy: -64.857
flat angles C4'-P-C4' energy: -67.633
flat angles P-C4'-P energy: -49.161
tors. eta vs tors. theta energy: -73.207
Dist. restrs. and SS energy: 3.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -960.709228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.709228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.273961 (E_RNA)
where:
Base-Base interactions energy: -663.148
where: short stacking energy: -286.970
Base-Backbone interact. energy: -0.770
local terms energy: -297.356436
where:
bonds (distance) C4'-P energy: -66.593
bonds (distance) P-C4' energy: -58.712
flat angles C4'-P-C4' energy: -67.311
flat angles P-C4'-P energy: -27.221
tors. eta vs tors. theta energy: -77.520
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -936.071681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.071681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.940223 (E_RNA)
where:
Base-Base interactions energy: -647.839
where: short stacking energy: -278.497
Base-Backbone interact. energy: -0.866
local terms energy: -289.234505
where:
bonds (distance) C4'-P energy: -53.847
bonds (distance) P-C4' energy: -66.394
flat angles C4'-P-C4' energy: -62.460
flat angles P-C4'-P energy: -37.502
tors. eta vs tors. theta energy: -69.032
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -891.802378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.802378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.281364 (E_RNA)
where:
Base-Base interactions energy: -600.872
where: short stacking energy: -256.326
Base-Backbone interact. energy: -3.536
local terms energy: -287.874009
where:
bonds (distance) C4'-P energy: -60.156
bonds (distance) P-C4' energy: -56.312
flat angles C4'-P-C4' energy: -62.932
flat angles P-C4'-P energy: -38.589
tors. eta vs tors. theta energy: -69.884
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -870.977260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.977260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.679040 (E_RNA)
where:
Base-Base interactions energy: -574.571
where: short stacking energy: -267.412
Base-Backbone interact. energy: -0.657
local terms energy: -296.450592
where:
bonds (distance) C4'-P energy: -55.745
bonds (distance) P-C4' energy: -61.178
flat angles C4'-P-C4' energy: -66.465
flat angles P-C4'-P energy: -46.577
tors. eta vs tors. theta energy: -66.485
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -799.618388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.618388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.535342 (E_RNA)
where:
Base-Base interactions energy: -545.249
where: short stacking energy: -246.405
Base-Backbone interact. energy: 1.560
local terms energy: -256.846273
where:
bonds (distance) C4'-P energy: -49.403
bonds (distance) P-C4' energy: -44.487
flat angles C4'-P-C4' energy: -59.437
flat angles P-C4'-P energy: -38.056
tors. eta vs tors. theta energy: -65.462
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -685.638837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.638837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.147268 (E_RNA)
where:
Base-Base interactions energy: -460.182
where: short stacking energy: -192.549
Base-Backbone interact. energy: 0.827
local terms energy: -226.791950
where:
bonds (distance) C4'-P energy: -54.184
bonds (distance) P-C4' energy: -52.351
flat angles C4'-P-C4' energy: -56.412
flat angles P-C4'-P energy: -30.254
tors. eta vs tors. theta energy: -33.591
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -664.489582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.489582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.566526 (E_RNA)
where:
Base-Base interactions energy: -445.560
where: short stacking energy: -169.994
Base-Backbone interact. energy: 5.208
local terms energy: -224.214053
where:
bonds (distance) C4'-P energy: -48.353
bonds (distance) P-C4' energy: -54.423
flat angles C4'-P-C4' energy: -58.500
flat angles P-C4'-P energy: -42.959
tors. eta vs tors. theta energy: -19.979
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -635.242983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.242983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.420373 (E_RNA)
where:
Base-Base interactions energy: -420.347
where: short stacking energy: -179.451
Base-Backbone interact. energy: -1.210
local terms energy: -214.864224
where:
bonds (distance) C4'-P energy: -53.036
bonds (distance) P-C4' energy: -43.530
flat angles C4'-P-C4' energy: -57.414
flat angles P-C4'-P energy: -30.763
tors. eta vs tors. theta energy: -30.120
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1110.902712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.902712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.040420 (E_RNA)
where:
Base-Base interactions energy: -777.327
where: short stacking energy: -322.734
Base-Backbone interact. energy: 0.854
local terms energy: -334.567019
where:
bonds (distance) C4'-P energy: -66.786
bonds (distance) P-C4' energy: -72.193
flat angles C4'-P-C4' energy: -75.482
flat angles P-C4'-P energy: -32.650
tors. eta vs tors. theta energy: -87.455
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1030.670351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.670351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.318028 (E_RNA)
where:
Base-Base interactions energy: -702.354
where: short stacking energy: -297.586
Base-Backbone interact. energy: -1.463
local terms energy: -328.501739
where:
bonds (distance) C4'-P energy: -62.245
bonds (distance) P-C4' energy: -71.714
flat angles C4'-P-C4' energy: -74.047
flat angles P-C4'-P energy: -47.551
tors. eta vs tors. theta energy: -72.944
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -971.176260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.176260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.883504 (E_RNA)
where:
Base-Base interactions energy: -675.795
where: short stacking energy: -292.223
Base-Backbone interact. energy: 0.572
local terms energy: -296.660692
where:
bonds (distance) C4'-P energy: -51.140
bonds (distance) P-C4' energy: -62.707
flat angles C4'-P-C4' energy: -67.581
flat angles P-C4'-P energy: -45.212
tors. eta vs tors. theta energy: -70.020
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -964.223659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.223659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.274747 (E_RNA)
where:
Base-Base interactions energy: -675.939
where: short stacking energy: -273.146
Base-Backbone interact. energy: 0.296
local terms energy: -288.631788
where:
bonds (distance) C4'-P energy: -54.569
bonds (distance) P-C4' energy: -57.387
flat angles C4'-P-C4' energy: -64.429
flat angles P-C4'-P energy: -44.937
tors. eta vs tors. theta energy: -67.310
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -914.520216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.520216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.332431 (E_RNA)
where:
Base-Base interactions energy: -640.498
where: short stacking energy: -265.261
Base-Backbone interact. energy: -2.391
local terms energy: -272.443299
where:
bonds (distance) C4'-P energy: -46.808
bonds (distance) P-C4' energy: -54.185
flat angles C4'-P-C4' energy: -64.447
flat angles P-C4'-P energy: -38.096
tors. eta vs tors. theta energy: -68.907
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: 232
Temperature: 1.150000
Total energy: -842.212620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.212620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.748417 (E_RNA)
where:
Base-Base interactions energy: -578.186
where: short stacking energy: -255.100
Base-Backbone interact. energy: -0.692
local terms energy: -263.870381
where:
bonds (distance) C4'-P energy: -57.864
bonds (distance) P-C4' energy: -58.770
flat angles C4'-P-C4' energy: -55.811
flat angles P-C4'-P energy: -36.792
tors. eta vs tors. theta energy: -54.634
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -805.242193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.242193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.620698 (E_RNA)
where:
Base-Base interactions energy: -535.692
where: short stacking energy: -237.608
Base-Backbone interact. energy: 2.721
local terms energy: -272.650296
where:
bonds (distance) C4'-P energy: -57.723
bonds (distance) P-C4' energy: -58.952
flat angles C4'-P-C4' energy: -63.349
flat angles P-C4'-P energy: -40.793
tors. eta vs tors. theta energy: -51.833
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -706.127916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.127916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.663835 (E_RNA)
where:
Base-Base interactions energy: -484.450
where: short stacking energy: -202.660
Base-Backbone interact. energy: -2.791
local terms energy: -219.422780
where:
bonds (distance) C4'-P energy: -55.246
bonds (distance) P-C4' energy: -41.673
flat angles C4'-P-C4' energy: -51.295
flat angles P-C4'-P energy: -32.850
tors. eta vs tors. theta energy: -38.359
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -684.479750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.479750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.950393 (E_RNA)
where:
Base-Base interactions energy: -455.543
where: short stacking energy: -205.251
Base-Backbone interact. energy: -1.656
local terms energy: -227.752006
where:
bonds (distance) C4'-P energy: -55.506
bonds (distance) P-C4' energy: -49.332
flat angles C4'-P-C4' energy: -57.172
flat angles P-C4'-P energy: -34.931
tors. eta vs tors. theta energy: -30.811
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -679.845904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.845904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.574517 (E_RNA)
where:
Base-Base interactions energy: -457.596
where: short stacking energy: -192.137
Base-Backbone interact. energy: 1.317
local terms energy: -224.295902
where:
bonds (distance) C4'-P energy: -48.367
bonds (distance) P-C4' energy: -41.315
flat angles C4'-P-C4' energy: -62.223
flat angles P-C4'-P energy: -36.288
tors. eta vs tors. theta energy: -36.104
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1127.773921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.773921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.795622 (E_RNA)
where:
Base-Base interactions energy: -801.731
where: short stacking energy: -320.021
Base-Backbone interact. energy: -2.745
local terms energy: -324.320263
where:
bonds (distance) C4'-P energy: -61.921
bonds (distance) P-C4' energy: -67.159
flat angles C4'-P-C4' energy: -72.131
flat angles P-C4'-P energy: -44.095
tors. eta vs tors. theta energy: -79.014
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1057.493177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.493177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.645500 (E_RNA)
where:
Base-Base interactions energy: -723.848
where: short stacking energy: -313.920
Base-Backbone interact. energy: 0.844
local terms energy: -336.641290
where:
bonds (distance) C4'-P energy: -60.238
bonds (distance) P-C4' energy: -64.289
flat angles C4'-P-C4' energy: -69.773
flat angles P-C4'-P energy: -56.594
tors. eta vs tors. theta energy: -85.747
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -963.584313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.584313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.381905 (E_RNA)
where:
Base-Base interactions energy: -678.302
where: short stacking energy: -286.613
Base-Backbone interact. energy: -1.815
local terms energy: -284.265491
where:
bonds (distance) C4'-P energy: -54.693
bonds (distance) P-C4' energy: -65.397
flat angles C4'-P-C4' energy: -66.014
flat angles P-C4'-P energy: -33.126
tors. eta vs tors. theta energy: -65.036
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -952.761873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.761873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.227318 (E_RNA)
where:
Base-Base interactions energy: -662.693
where: short stacking energy: -280.909
Base-Backbone interact. energy: -1.167
local terms energy: -289.367708
where:
bonds (distance) C4'-P energy: -53.113
bonds (distance) P-C4' energy: -59.452
flat angles C4'-P-C4' energy: -70.362
flat angles P-C4'-P energy: -41.734
tors. eta vs tors. theta energy: -64.706
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -871.737697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.737697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.162236 (E_RNA)
where:
Base-Base interactions energy: -575.361
where: short stacking energy: -250.065
Base-Backbone interact. energy: -2.974
local terms energy: -293.827996
where:
bonds (distance) C4'-P energy: -54.183
bonds (distance) P-C4' energy: -64.751
flat angles C4'-P-C4' energy: -75.347
flat angles P-C4'-P energy: -39.919
tors. eta vs tors. theta energy: -59.628
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -815.423064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.423064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.782187 (E_RNA)
where:
Base-Base interactions energy: -548.645
where: short stacking energy: -243.000
Base-Backbone interact. energy: -0.725
local terms energy: -266.412525
where:
bonds (distance) C4'-P energy: -54.245
bonds (distance) P-C4' energy: -62.816
flat angles C4'-P-C4' energy: -63.805
flat angles P-C4'-P energy: -33.532
tors. eta vs tors. theta energy: -52.014
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -799.329685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.329685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.486240 (E_RNA)
where:
Base-Base interactions energy: -528.518
where: short stacking energy: -237.951
Base-Backbone interact. energy: 3.880
local terms energy: -274.848412
where:
bonds (distance) C4'-P energy: -62.506
bonds (distance) P-C4' energy: -55.938
flat angles C4'-P-C4' energy: -58.395
flat angles P-C4'-P energy: -38.339
tors. eta vs tors. theta energy: -59.671
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -702.830397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.830397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.641697 (E_RNA)
where:
Base-Base interactions energy: -477.925
where: short stacking energy: -207.997
Base-Backbone interact. energy: -1.227
local terms energy: -224.489761
where:
bonds (distance) C4'-P energy: -35.701
bonds (distance) P-C4' energy: -59.172
flat angles C4'-P-C4' energy: -59.251
flat angles P-C4'-P energy: -34.137
tors. eta vs tors. theta energy: -36.229
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -686.218268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.218268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.238889 (E_RNA)
where:
Base-Base interactions energy: -462.561
where: short stacking energy: -189.634
Base-Backbone interact. energy: 0.810
local terms energy: -227.487502
where:
bonds (distance) C4'-P energy: -52.467
bonds (distance) P-C4' energy: -62.648
flat angles C4'-P-C4' energy: -53.214
flat angles P-C4'-P energy: -29.661
tors. eta vs tors. theta energy: -29.497
Dist. restrs. and SS energy: 3.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -672.513940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.513940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.733044 (E_RNA)
where:
Base-Base interactions energy: -455.851
where: short stacking energy: -195.153
Base-Backbone interact. energy: -1.280
local terms energy: -216.601824
where:
bonds (distance) C4'-P energy: -52.487
bonds (distance) P-C4' energy: -52.317
flat angles C4'-P-C4' energy: -51.143
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -42.354
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1126.943568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.943568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.521754 (E_RNA)
where:
Base-Base interactions energy: -787.692
where: short stacking energy: -309.968
Base-Backbone interact. energy: -2.832
local terms energy: -336.997771
where:
bonds (distance) C4'-P energy: -62.287
bonds (distance) P-C4' energy: -57.877
flat angles C4'-P-C4' energy: -79.769
flat angles P-C4'-P energy: -49.359
tors. eta vs tors. theta energy: -87.706
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1032.439319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.439319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.185746 (E_RNA)
where:
Base-Base interactions energy: -699.531
where: short stacking energy: -286.156
Base-Backbone interact. energy: 0.893
local terms energy: -334.548486
where:
bonds (distance) C4'-P energy: -65.601
bonds (distance) P-C4' energy: -71.105
flat angles C4'-P-C4' energy: -71.795
flat angles P-C4'-P energy: -51.949
tors. eta vs tors. theta energy: -74.099
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1011.333703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.333703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.800659 (E_RNA)
where:
Base-Base interactions energy: -704.552
where: short stacking energy: -290.175
Base-Backbone interact. energy: -2.203
local terms energy: -306.045985
where:
bonds (distance) C4'-P energy: -65.014
bonds (distance) P-C4' energy: -64.435
flat angles C4'-P-C4' energy: -64.965
flat angles P-C4'-P energy: -37.756
tors. eta vs tors. theta energy: -73.877
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -942.537581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.537581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.891490 (E_RNA)
where:
Base-Base interactions energy: -658.637
where: short stacking energy: -277.806
Base-Backbone interact. energy: 1.382
local terms energy: -285.637104
where:
bonds (distance) C4'-P energy: -45.981
bonds (distance) P-C4' energy: -61.631
flat angles C4'-P-C4' energy: -67.370
flat angles P-C4'-P energy: -42.313
tors. eta vs tors. theta energy: -68.343
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -849.913218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.913218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.520504 (E_RNA)
where:
Base-Base interactions energy: -565.105
where: short stacking energy: -253.807
Base-Backbone interact. energy: -0.672
local terms energy: -284.743533
where:
bonds (distance) C4'-P energy: -62.900
bonds (distance) P-C4' energy: -63.647
flat angles C4'-P-C4' energy: -57.122
flat angles P-C4'-P energy: -47.113
tors. eta vs tors. theta energy: -53.962
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -846.330732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.330732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.742505 (E_RNA)
where:
Base-Base interactions energy: -610.398
where: short stacking energy: -253.267
Base-Backbone interact. energy: -1.547
local terms energy: -234.797985
where:
bonds (distance) C4'-P energy: -40.317
bonds (distance) P-C4' energy: -42.376
flat angles C4'-P-C4' energy: -62.195
flat angles P-C4'-P energy: -30.522
tors. eta vs tors. theta energy: -59.388
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -740.167803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.167803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.482185 (E_RNA)
where:
Base-Base interactions energy: -498.935
where: short stacking energy: -209.110
Base-Backbone interact. energy: 2.638
local terms energy: -244.185619
where:
bonds (distance) C4'-P energy: -54.154
bonds (distance) P-C4' energy: -50.692
flat angles C4'-P-C4' energy: -55.272
flat angles P-C4'-P energy: -37.807
tors. eta vs tors. theta energy: -46.261
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -780.622669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.622669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.588708 (E_RNA)
where:
Base-Base interactions energy: -540.537
where: short stacking energy: -229.960
Base-Backbone interact. energy: 3.780
local terms energy: -244.831500
where:
bonds (distance) C4'-P energy: -49.129
bonds (distance) P-C4' energy: -56.990
flat angles C4'-P-C4' energy: -57.001
flat angles P-C4'-P energy: -29.631
tors. eta vs tors. theta energy: -52.081
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -721.437092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.437092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.980529 (E_RNA)
where:
Base-Base interactions energy: -497.391
where: short stacking energy: -206.970
Base-Backbone interact. energy: 5.489
local terms energy: -230.078411
where:
bonds (distance) C4'-P energy: -37.758
bonds (distance) P-C4' energy: -66.056
flat angles C4'-P-C4' energy: -56.260
flat angles P-C4'-P energy: -27.964
tors. eta vs tors. theta energy: -42.040
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -698.235359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.235359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.694276 (E_RNA)
where:
Base-Base interactions energy: -461.776
where: short stacking energy: -201.994
Base-Backbone interact. energy: 1.260
local terms energy: -238.178298
where:
bonds (distance) C4'-P energy: -46.095
bonds (distance) P-C4' energy: -54.632
flat angles C4'-P-C4' energy: -54.706
flat angles P-C4'-P energy: -28.282
tors. eta vs tors. theta energy: -54.463
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1124.369766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.369766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.885326 (E_RNA)
where:
Base-Base interactions energy: -796.283
where: short stacking energy: -314.029
Base-Backbone interact. energy: -0.889
local terms energy: -327.713127
where:
bonds (distance) C4'-P energy: -66.324
bonds (distance) P-C4' energy: -62.514
flat angles C4'-P-C4' energy: -71.182
flat angles P-C4'-P energy: -42.346
tors. eta vs tors. theta energy: -85.348
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1051.788696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.788696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.387270 (E_RNA)
where:
Base-Base interactions energy: -731.477
where: short stacking energy: -316.680
Base-Backbone interact. energy: -1.739
local terms energy: -320.171743
where:
bonds (distance) C4'-P energy: -61.621
bonds (distance) P-C4' energy: -54.247
flat angles C4'-P-C4' energy: -74.906
flat angles P-C4'-P energy: -49.028
tors. eta vs tors. theta energy: -80.369
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1005.869725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.869725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.789688 (E_RNA)
where:
Base-Base interactions energy: -702.806
where: short stacking energy: -284.198
Base-Backbone interact. energy: 0.905
local terms energy: -308.888568
where:
bonds (distance) C4'-P energy: -60.669
bonds (distance) P-C4' energy: -68.039
flat angles C4'-P-C4' energy: -60.823
flat angles P-C4'-P energy: -43.383
tors. eta vs tors. theta energy: -75.975
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: 4, replica: 3
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -938.873575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.873575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.924338 (E_RNA)
where:
Base-Base interactions energy: -642.732
where: short stacking energy: -261.837
Base-Backbone interact. energy: -1.556
local terms energy: -295.637280
where:
bonds (distance) C4'-P energy: -57.837
bonds (distance) P-C4' energy: -56.125
flat angles C4'-P-C4' energy: -73.182
flat angles P-C4'-P energy: -40.056
tors. eta vs tors. theta energy: -68.436
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -829.823170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.823170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.967298 (E_RNA)
where:
Base-Base interactions energy: -553.802
where: short stacking energy: -258.018
Base-Backbone interact. energy: 0.707
local terms energy: -276.871562
where:
bonds (distance) C4'-P energy: -60.482
bonds (distance) P-C4' energy: -62.275
flat angles C4'-P-C4' energy: -58.188
flat angles P-C4'-P energy: -36.686
tors. eta vs tors. theta energy: -59.241
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -846.256227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.256227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.352953 (E_RNA)
where:
Base-Base interactions energy: -585.315
where: short stacking energy: -240.983
Base-Backbone interact. energy: -1.942
local terms energy: -261.095569
where:
bonds (distance) C4'-P energy: -47.736
bonds (distance) P-C4' energy: -56.520
flat angles C4'-P-C4' energy: -63.272
flat angles P-C4'-P energy: -33.376
tors. eta vs tors. theta energy: -60.191
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -743.100155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.100155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.569790 (E_RNA)
where:
Base-Base interactions energy: -491.249
where: short stacking energy: -229.606
Base-Backbone interact. energy: 3.508
local terms energy: -255.827968
where:
bonds (distance) C4'-P energy: -50.372
bonds (distance) P-C4' energy: -60.549
flat angles C4'-P-C4' energy: -61.739
flat angles P-C4'-P energy: -32.612
tors. eta vs tors. theta energy: -50.556
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -781.605148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.605148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.118077 (E_RNA)
where:
Base-Base interactions energy: -526.471
where: short stacking energy: -240.150
Base-Backbone interact. energy: -0.511
local terms energy: -255.136378
where:
bonds (distance) C4'-P energy: -43.865
bonds (distance) P-C4' energy: -58.013
flat angles C4'-P-C4' energy: -59.330
flat angles P-C4'-P energy: -35.888
tors. eta vs tors. theta energy: -58.041
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -693.361108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.361108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.426958 (E_RNA)
where:
Base-Base interactions energy: -456.769
where: short stacking energy: -202.193
Base-Backbone interact. energy: 0.144
local terms energy: -237.801898
where:
bonds (distance) C4'-P energy: -59.435
bonds (distance) P-C4' energy: -45.948
flat angles C4'-P-C4' energy: -51.672
flat angles P-C4'-P energy: -38.853
tors. eta vs tors. theta energy: -41.895
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -679.749199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.749199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.930930 (E_RNA)
where:
Base-Base interactions energy: -441.301
where: short stacking energy: -191.396
Base-Backbone interact. energy: 2.229
local terms energy: -241.859272
where:
bonds (distance) C4'-P energy: -53.998
bonds (distance) P-C4' energy: -55.635
flat angles C4'-P-C4' energy: -56.234
flat angles P-C4'-P energy: -33.668
tors. eta vs tors. theta energy: -42.324
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1126.630040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.630040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.969718 (E_RNA)
where:
Base-Base interactions energy: -793.493
where: short stacking energy: -321.409
Base-Backbone interact. energy: -4.328
local terms energy: -329.148864
where:
bonds (distance) C4'-P energy: -57.777
bonds (distance) P-C4' energy: -71.054
flat angles C4'-P-C4' energy: -69.295
flat angles P-C4'-P energy: -44.957
tors. eta vs tors. theta energy: -86.066
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1031.398432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.398432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.848995 (E_RNA)
where:
Base-Base interactions energy: -714.395
where: short stacking energy: -300.416
Base-Backbone interact. energy: -3.132
local terms energy: -315.322991
where:
bonds (distance) C4'-P energy: -60.067
bonds (distance) P-C4' energy: -64.701
flat angles C4'-P-C4' energy: -68.900
flat angles P-C4'-P energy: -47.944
tors. eta vs tors. theta energy: -73.710
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -999.720606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.720606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.303863 (E_RNA)
where:
Base-Base interactions energy: -673.875
where: short stacking energy: -284.574
Base-Backbone interact. energy: -1.505
local terms energy: -324.923518
where:
bonds (distance) C4'-P energy: -68.904
bonds (distance) P-C4' energy: -68.884
flat angles C4'-P-C4' energy: -74.888
flat angles P-C4'-P energy: -30.550
tors. eta vs tors. theta energy: -81.697
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -949.099643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.099643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.730930 (E_RNA)
where:
Base-Base interactions energy: -658.055
where: short stacking energy: -254.408
Base-Backbone interact. energy: -2.095
local terms energy: -289.581223
where:
bonds (distance) C4'-P energy: -43.903
bonds (distance) P-C4' energy: -63.106
flat angles C4'-P-C4' energy: -66.896
flat angles P-C4'-P energy: -47.775
tors. eta vs tors. theta energy: -67.901
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -861.283159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.283159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.835285 (E_RNA)
where:
Base-Base interactions energy: -573.759
where: short stacking energy: -253.884
Base-Backbone interact. energy: -0.791
local terms energy: -287.285160
where:
bonds (distance) C4'-P energy: -58.817
bonds (distance) P-C4' energy: -60.072
flat angles C4'-P-C4' energy: -61.713
flat angles P-C4'-P energy: -41.751
tors. eta vs tors. theta energy: -64.932
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -823.432306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.432306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.940813 (E_RNA)
where:
Base-Base interactions energy: -559.562
where: short stacking energy: -245.255
Base-Backbone interact. energy: 0.946
local terms energy: -265.325369
where:
bonds (distance) C4'-P energy: -54.156
bonds (distance) P-C4' energy: -48.898
flat angles C4'-P-C4' energy: -58.302
flat angles P-C4'-P energy: -44.991
tors. eta vs tors. theta energy: -58.978
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -786.741283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.741283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.076193 (E_RNA)
where:
Base-Base interactions energy: -526.485
where: short stacking energy: -250.755
Base-Backbone interact. energy: -0.888
local terms energy: -260.702900
where:
bonds (distance) C4'-P energy: -41.723
bonds (distance) P-C4' energy: -62.134
flat angles C4'-P-C4' energy: -56.627
flat angles P-C4'-P energy: -41.177
tors. eta vs tors. theta energy: -59.041
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -721.124573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.124573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.412283 (E_RNA)
where:
Base-Base interactions energy: -496.101
where: short stacking energy: -215.095
Base-Backbone interact. energy: -0.402
local terms energy: -225.908903
where:
bonds (distance) C4'-P energy: -52.995
bonds (distance) P-C4' energy: -48.765
flat angles C4'-P-C4' energy: -47.850
flat angles P-C4'-P energy: -32.262
tors. eta vs tors. theta energy: -44.037
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -703.736537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.736537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.510002 (E_RNA)
where:
Base-Base interactions energy: -470.994
where: short stacking energy: -204.331
Base-Backbone interact. energy: 6.359
local terms energy: -239.875637
where:
bonds (distance) C4'-P energy: -46.482
bonds (distance) P-C4' energy: -65.299
flat angles C4'-P-C4' energy: -50.853
flat angles P-C4'-P energy: -39.604
tors. eta vs tors. theta energy: -37.637
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -686.960045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.960045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.518765 (E_RNA)
where:
Base-Base interactions energy: -452.931
where: short stacking energy: -194.029
Base-Backbone interact. energy: 1.396
local terms energy: -235.984037
where:
bonds (distance) C4'-P energy: -38.916
bonds (distance) P-C4' energy: -67.448
flat angles C4'-P-C4' energy: -54.784
flat angles P-C4'-P energy: -31.096
tors. eta vs tors. theta energy: -43.741
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1134.624955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.624955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.461385 (E_RNA)
where:
Base-Base interactions energy: -812.407
where: short stacking energy: -312.809
Base-Backbone interact. energy: -2.074
local terms energy: -320.980666
where:
bonds (distance) C4'-P energy: -68.043
bonds (distance) P-C4' energy: -59.748
flat angles C4'-P-C4' energy: -65.565
flat angles P-C4'-P energy: -43.661
tors. eta vs tors. theta energy: -83.963
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1034.207001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.207001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.020206 (E_RNA)
where:
Base-Base interactions energy: -724.580
where: short stacking energy: -306.462
Base-Backbone interact. energy: -0.859
local terms energy: -311.581417
where:
bonds (distance) C4'-P energy: -59.809
bonds (distance) P-C4' energy: -62.196
flat angles C4'-P-C4' energy: -64.618
flat angles P-C4'-P energy: -48.472
tors. eta vs tors. theta energy: -76.486
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -975.863514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.863514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.002629 (E_RNA)
where:
Base-Base interactions energy: -665.119
where: short stacking energy: -285.839
Base-Backbone interact. energy: -1.779
local terms energy: -309.104750
where:
bonds (distance) C4'-P energy: -64.147
bonds (distance) P-C4' energy: -58.813
flat angles C4'-P-C4' energy: -66.694
flat angles P-C4'-P energy: -41.246
tors. eta vs tors. theta energy: -78.205
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -951.755255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.755255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.132808 (E_RNA)
where:
Base-Base interactions energy: -663.809
where: short stacking energy: -279.200
Base-Backbone interact. energy: -3.518
local terms energy: -284.805506
where:
bonds (distance) C4'-P energy: -54.317
bonds (distance) P-C4' energy: -57.786
flat angles C4'-P-C4' energy: -69.189
flat angles P-C4'-P energy: -37.479
tors. eta vs tors. theta energy: -66.035
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -862.863142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.863142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.307833 (E_RNA)
where:
Base-Base interactions energy: -586.407
where: short stacking energy: -255.997
Base-Backbone interact. energy: -0.674
local terms energy: -276.226799
where:
bonds (distance) C4'-P energy: -58.759
bonds (distance) P-C4' energy: -53.639
flat angles C4'-P-C4' energy: -64.272
flat angles P-C4'-P energy: -31.330
tors. eta vs tors. theta energy: -68.227
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -816.007263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.007263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.472106 (E_RNA)
where:
Base-Base interactions energy: -572.701
where: short stacking energy: -243.789
Base-Backbone interact. energy: -1.693
local terms energy: -242.077512
where:
bonds (distance) C4'-P energy: -45.494
bonds (distance) P-C4' energy: -54.484
flat angles C4'-P-C4' energy: -51.770
flat angles P-C4'-P energy: -38.295
tors. eta vs tors. theta energy: -52.034
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -758.993834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.993834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.634659 (E_RNA)
where:
Base-Base interactions energy: -516.040
where: short stacking energy: -223.786
Base-Backbone interact. energy: -0.828
local terms energy: -242.766470
where:
bonds (distance) C4'-P energy: -52.485
bonds (distance) P-C4' energy: -52.717
flat angles C4'-P-C4' energy: -63.933
flat angles P-C4'-P energy: -30.531
tors. eta vs tors. theta energy: -43.100
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -742.552001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.552001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.744044 (E_RNA)
where:
Base-Base interactions energy: -522.544
where: short stacking energy: -244.070
Base-Backbone interact. energy: -1.620
local terms energy: -219.580095
where:
bonds (distance) C4'-P energy: -41.503
bonds (distance) P-C4' energy: -50.172
flat angles C4'-P-C4' energy: -50.464
flat angles P-C4'-P energy: -34.365
tors. eta vs tors. theta energy: -43.076
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -697.872087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.872087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.444147 (E_RNA)
where:
Base-Base interactions energy: -467.767
where: short stacking energy: -204.747
Base-Backbone interact. energy: 2.473
local terms energy: -233.149854
where:
bonds (distance) C4'-P energy: -44.462
bonds (distance) P-C4' energy: -53.205
flat angles C4'-P-C4' energy: -54.259
flat angles P-C4'-P energy: -37.600
tors. eta vs tors. theta energy: -43.625
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -692.380159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.380159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.774793 (E_RNA)
where:
Base-Base interactions energy: -469.563
where: short stacking energy: -190.971
Base-Backbone interact. energy: 1.466
local terms energy: -225.677933
where:
bonds (distance) C4'-P energy: -51.281
bonds (distance) P-C4' energy: -49.922
flat angles C4'-P-C4' energy: -58.143
flat angles P-C4'-P energy: -27.465
tors. eta vs tors. theta energy: -38.868
Dist. restrs. and SS energy: 1.395 (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: 6
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1124.027103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.027103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.853937 (E_RNA)
where:
Base-Base interactions energy: -806.315
where: short stacking energy: -306.560
Base-Backbone interact. energy: -0.665
local terms energy: -317.873603
where:
bonds (distance) C4'-P energy: -54.018
bonds (distance) P-C4' energy: -63.799
flat angles C4'-P-C4' energy: -76.630
flat angles P-C4'-P energy: -42.537
tors. eta vs tors. theta energy: -80.889
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1047.559384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.559384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.916188 (E_RNA)
where:
Base-Base interactions energy: -728.251
where: short stacking energy: -315.083
Base-Backbone interact. energy: -1.041
local terms energy: -318.623851
where:
bonds (distance) C4'-P energy: -56.123
bonds (distance) P-C4' energy: -61.067
flat angles C4'-P-C4' energy: -63.886
flat angles P-C4'-P energy: -54.809
tors. eta vs tors. theta energy: -82.738
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -990.649038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.649038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.825139 (E_RNA)
where:
Base-Base interactions energy: -687.434
where: short stacking energy: -280.343
Base-Backbone interact. energy: 2.208
local terms energy: -305.599063
where:
bonds (distance) C4'-P energy: -60.217
bonds (distance) P-C4' energy: -60.299
flat angles C4'-P-C4' energy: -70.111
flat angles P-C4'-P energy: -49.241
tors. eta vs tors. theta energy: -65.731
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -962.098046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.098046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.140361 (E_RNA)
where:
Base-Base interactions energy: -678.530
where: short stacking energy: -281.066
Base-Backbone interact. energy: -0.235
local terms energy: -286.375740
where:
bonds (distance) C4'-P energy: -45.912
bonds (distance) P-C4' energy: -61.316
flat angles C4'-P-C4' energy: -69.477
flat angles P-C4'-P energy: -35.865
tors. eta vs tors. theta energy: -73.806
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -875.244632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.244632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.512287 (E_RNA)
where:
Base-Base interactions energy: -601.340
where: short stacking energy: -279.386
Base-Backbone interact. energy: -0.892
local terms energy: -273.279735
where:
bonds (distance) C4'-P energy: -55.045
bonds (distance) P-C4' energy: -58.304
flat angles C4'-P-C4' energy: -59.268
flat angles P-C4'-P energy: -37.668
tors. eta vs tors. theta energy: -62.995
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -814.063289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.063289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.409710 (E_RNA)
where:
Base-Base interactions energy: -549.849
where: short stacking energy: -233.759
Base-Backbone interact. energy: -0.414
local terms energy: -264.147321
where:
bonds (distance) C4'-P energy: -56.096
bonds (distance) P-C4' energy: -55.413
flat angles C4'-P-C4' energy: -57.867
flat angles P-C4'-P energy: -38.294
tors. eta vs tors. theta energy: -56.476
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -776.408413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.408413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.621495 (E_RNA)
where:
Base-Base interactions energy: -523.801
where: short stacking energy: -224.430
Base-Backbone interact. energy: -0.652
local terms energy: -252.168049
where:
bonds (distance) C4'-P energy: -59.912
bonds (distance) P-C4' energy: -52.344
flat angles C4'-P-C4' energy: -55.802
flat angles P-C4'-P energy: -44.492
tors. eta vs tors. theta energy: -39.617
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -748.060760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.060760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.320665 (E_RNA)
where:
Base-Base interactions energy: -518.105
where: short stacking energy: -209.731
Base-Backbone interact. energy: -0.090
local terms energy: -230.125602
where:
bonds (distance) C4'-P energy: -53.287
bonds (distance) P-C4' energy: -54.657
flat angles C4'-P-C4' energy: -50.059
flat angles P-C4'-P energy: -26.716
tors. eta vs tors. theta energy: -45.407
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -698.152993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.152993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.917362 (E_RNA)
where:
Base-Base interactions energy: -461.377
where: short stacking energy: -190.602
Base-Backbone interact. energy: -0.209
local terms energy: -237.331286
where:
bonds (distance) C4'-P energy: -50.759
bonds (distance) P-C4' energy: -64.059
flat angles C4'-P-C4' energy: -59.329
flat angles P-C4'-P energy: -33.754
tors. eta vs tors. theta energy: -29.431
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -683.170903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.170903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.261684 (E_RNA)
where:
Base-Base interactions energy: -474.613
where: short stacking energy: -215.863
Base-Backbone interact. energy: 0.207
local terms energy: -208.855190
where:
bonds (distance) C4'-P energy: -41.617
bonds (distance) P-C4' energy: -45.609
flat angles C4'-P-C4' energy: -54.216
flat angles P-C4'-P energy: -28.342
tors. eta vs tors. theta energy: -39.072
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1121.642271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.642271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.059907 (E_RNA)
where:
Base-Base interactions energy: -813.668
where: short stacking energy: -313.904
Base-Backbone interact. energy: -2.865
local terms energy: -305.526905
where:
bonds (distance) C4'-P energy: -52.034
bonds (distance) P-C4' energy: -57.518
flat angles C4'-P-C4' energy: -70.668
flat angles P-C4'-P energy: -43.680
tors. eta vs tors. theta energy: -81.628
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1029.794854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.794854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.106669 (E_RNA)
where:
Base-Base interactions energy: -703.158
where: short stacking energy: -286.084
Base-Backbone interact. energy: -0.848
local terms energy: -326.100338
where:
bonds (distance) C4'-P energy: -61.503
bonds (distance) P-C4' energy: -61.358
flat angles C4'-P-C4' energy: -71.186
flat angles P-C4'-P energy: -54.543
tors. eta vs tors. theta energy: -77.511
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -990.891100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.891100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.158269 (E_RNA)
where:
Base-Base interactions energy: -699.395
where: short stacking energy: -276.292
Base-Backbone interact. energy: -0.950
local terms energy: -290.812606
where:
bonds (distance) C4'-P energy: -55.362
bonds (distance) P-C4' energy: -54.689
flat angles C4'-P-C4' energy: -64.604
flat angles P-C4'-P energy: -45.047
tors. eta vs tors. theta energy: -71.111
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -951.102938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.102938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.279018 (E_RNA)
where:
Base-Base interactions energy: -660.354
where: short stacking energy: -277.290
Base-Backbone interact. energy: 5.640
local terms energy: -299.565093
where:
bonds (distance) C4'-P energy: -52.826
bonds (distance) P-C4' energy: -62.791
flat angles C4'-P-C4' energy: -71.203
flat angles P-C4'-P energy: -40.494
tors. eta vs tors. theta energy: -72.250
Dist. restrs. and SS energy: 3.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -843.304931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.304931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.673549 (E_RNA)
where:
Base-Base interactions energy: -555.605
where: short stacking energy: -245.134
Base-Backbone interact. energy: -1.823
local terms energy: -286.245840
where:
bonds (distance) C4'-P energy: -57.420
bonds (distance) P-C4' energy: -60.859
flat angles C4'-P-C4' energy: -66.562
flat angles P-C4'-P energy: -40.810
tors. eta vs tors. theta energy: -60.595
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -758.794351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.794351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.284800 (E_RNA)
where:
Base-Base interactions energy: -499.398
where: short stacking energy: -227.302
Base-Backbone interact. energy: -1.830
local terms energy: -258.057513
where:
bonds (distance) C4'-P energy: -56.628
bonds (distance) P-C4' energy: -64.152
flat angles C4'-P-C4' energy: -60.683
flat angles P-C4'-P energy: -35.223
tors. eta vs tors. theta energy: -41.371
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -808.096210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.096210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.864077 (E_RNA)
where:
Base-Base interactions energy: -541.613
where: short stacking energy: -245.843
Base-Backbone interact. energy: -1.619
local terms energy: -265.631474
where:
bonds (distance) C4'-P energy: -54.829
bonds (distance) P-C4' energy: -66.542
flat angles C4'-P-C4' energy: -64.654
flat angles P-C4'-P energy: -29.023
tors. eta vs tors. theta energy: -50.583
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -769.164808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.164808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.619910 (E_RNA)
where:
Base-Base interactions energy: -530.762
where: short stacking energy: -225.824
Base-Backbone interact. energy: -0.675
local terms energy: -240.182795
where:
bonds (distance) C4'-P energy: -49.543
bonds (distance) P-C4' energy: -53.466
flat angles C4'-P-C4' energy: -63.207
flat angles P-C4'-P energy: -29.640
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 2.455 (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: 1
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -688.324946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.324946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.288767 (E_RNA)
where:
Base-Base interactions energy: -465.452
where: short stacking energy: -195.508
Base-Backbone interact. energy: -0.957
local terms energy: -222.879605
where:
bonds (distance) C4'-P energy: -40.202
bonds (distance) P-C4' energy: -53.979
flat angles C4'-P-C4' energy: -64.396
flat angles P-C4'-P energy: -30.498
tors. eta vs tors. theta energy: -33.805
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -681.847543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.847543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.132221 (E_RNA)
where:
Base-Base interactions energy: -449.275
where: short stacking energy: -176.778
Base-Backbone interact. energy: -1.787
local terms energy: -231.070446
where:
bonds (distance) C4'-P energy: -48.967
bonds (distance) P-C4' energy: -59.485
flat angles C4'-P-C4' energy: -54.946
flat angles P-C4'-P energy: -33.406
tors. eta vs tors. theta energy: -34.267
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1116.643010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.643010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.377169 (E_RNA)
where:
Base-Base interactions energy: -796.408
where: short stacking energy: -309.145
Base-Backbone interact. energy: -2.664
local terms energy: -318.305352
where:
bonds (distance) C4'-P energy: -51.963
bonds (distance) P-C4' energy: -65.791
flat angles C4'-P-C4' energy: -68.194
flat angles P-C4'-P energy: -44.124
tors. eta vs tors. theta energy: -88.233
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1038.660627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.660627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.942330 (E_RNA)
where:
Base-Base interactions energy: -703.324
where: short stacking energy: -306.395
Base-Backbone interact. energy: -2.559
local terms energy: -333.058594
where:
bonds (distance) C4'-P energy: -64.759
bonds (distance) P-C4' energy: -66.898
flat angles C4'-P-C4' energy: -67.638
flat angles P-C4'-P energy: -48.225
tors. eta vs tors. theta energy: -85.539
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1014.850538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.850538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.099332 (E_RNA)
where:
Base-Base interactions energy: -713.146
where: short stacking energy: -295.240
Base-Backbone interact. energy: -2.443
local terms energy: -299.509925
where:
bonds (distance) C4'-P energy: -54.564
bonds (distance) P-C4' energy: -55.462
flat angles C4'-P-C4' energy: -70.338
flat angles P-C4'-P energy: -45.790
tors. eta vs tors. theta energy: -73.355
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -951.087075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.087075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.179265 (E_RNA)
where:
Base-Base interactions energy: -658.105
where: short stacking energy: -260.577
Base-Backbone interact. energy: -1.761
local terms energy: -293.314073
where:
bonds (distance) C4'-P energy: -57.900
bonds (distance) P-C4' energy: -60.290
flat angles C4'-P-C4' energy: -63.846
flat angles P-C4'-P energy: -44.133
tors. eta vs tors. theta energy: -67.144
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -862.624354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.624354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.886439 (E_RNA)
where:
Base-Base interactions energy: -589.038
where: short stacking energy: -268.704
Base-Backbone interact. energy: -0.385
local terms energy: -273.463791
where:
bonds (distance) C4'-P energy: -55.592
bonds (distance) P-C4' energy: -62.397
flat angles C4'-P-C4' energy: -59.004
flat angles P-C4'-P energy: -34.491
tors. eta vs tors. theta energy: -61.981
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -784.639223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.639223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.318072 (E_RNA)
where:
Base-Base interactions energy: -512.481
where: short stacking energy: -223.325
Base-Backbone interact. energy: 5.917
local terms energy: -278.753852
where:
bonds (distance) C4'-P energy: -65.277
bonds (distance) P-C4' energy: -60.323
flat angles C4'-P-C4' energy: -58.262
flat angles P-C4'-P energy: -36.630
tors. eta vs tors. theta energy: -58.262
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: 7, replica: 2
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -799.138327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.138327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.609982 (E_RNA)
where:
Base-Base interactions energy: -541.124
where: short stacking energy: -237.857
Base-Backbone interact. energy: -1.974
local terms energy: -256.511905
where:
bonds (distance) C4'-P energy: -51.011
bonds (distance) P-C4' energy: -58.143
flat angles C4'-P-C4' energy: -65.848
flat angles P-C4'-P energy: -27.664
tors. eta vs tors. theta energy: -53.845
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -729.512131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.512131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.089988 (E_RNA)
where:
Base-Base interactions energy: -504.160
where: short stacking energy: -224.118
Base-Backbone interact. energy: 1.742
local terms energy: -227.671867
where:
bonds (distance) C4'-P energy: -54.111
bonds (distance) P-C4' energy: -48.779
flat angles C4'-P-C4' energy: -43.008
flat angles P-C4'-P energy: -36.166
tors. eta vs tors. theta energy: -45.608
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -687.138579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.138579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.526209 (E_RNA)
where:
Base-Base interactions energy: -462.406
where: short stacking energy: -196.817
Base-Backbone interact. energy: -1.230
local terms energy: -223.890185
where:
bonds (distance) C4'-P energy: -55.816
bonds (distance) P-C4' energy: -47.773
flat angles C4'-P-C4' energy: -59.034
flat angles P-C4'-P energy: -33.650
tors. eta vs tors. theta energy: -27.617
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -668.283932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.283932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.122960 (E_RNA)
where:
Base-Base interactions energy: -447.081
where: short stacking energy: -175.743
Base-Backbone interact. energy: -2.033
local terms energy: -220.008661
where:
bonds (distance) C4'-P energy: -56.737
bonds (distance) P-C4' energy: -54.753
flat angles C4'-P-C4' energy: -56.280
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -27.826
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1121.298759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.298759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.225620 (E_RNA)
where:
Base-Base interactions energy: -806.546
where: short stacking energy: -332.305
Base-Backbone interact. energy: 1.987
local terms energy: -317.666965
where:
bonds (distance) C4'-P energy: -61.334
bonds (distance) P-C4' energy: -59.761
flat angles C4'-P-C4' energy: -72.184
flat angles P-C4'-P energy: -45.466
tors. eta vs tors. theta energy: -78.923
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1070.662673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.662673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.847954 (E_RNA)
where:
Base-Base interactions energy: -735.204
where: short stacking energy: -332.176
Base-Backbone interact. energy: -1.216
local terms energy: -334.427891
where:
bonds (distance) C4'-P energy: -64.335
bonds (distance) P-C4' energy: -63.458
flat angles C4'-P-C4' energy: -74.579
flat angles P-C4'-P energy: -44.302
tors. eta vs tors. theta energy: -87.755
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -993.627974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.627974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.445341 (E_RNA)
where:
Base-Base interactions energy: -680.602
where: short stacking energy: -303.116
Base-Backbone interact. energy: -2.472
local terms energy: -313.371232
where:
bonds (distance) C4'-P energy: -55.913
bonds (distance) P-C4' energy: -63.361
flat angles C4'-P-C4' energy: -67.325
flat angles P-C4'-P energy: -47.806
tors. eta vs tors. theta energy: -78.965
Dist. restrs. and SS energy: 2.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -944.811363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.811363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.780984 (E_RNA)
where:
Base-Base interactions energy: -650.807
where: short stacking energy: -266.789
Base-Backbone interact. energy: -1.636
local terms energy: -294.338189
where:
bonds (distance) C4'-P energy: -47.337
bonds (distance) P-C4' energy: -63.234
flat angles C4'-P-C4' energy: -65.961
flat angles P-C4'-P energy: -48.940
tors. eta vs tors. theta energy: -68.866
Dist. restrs. and SS energy: 1.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -873.358994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.358994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.611810 (E_RNA)
where:
Base-Base interactions energy: -590.932
where: short stacking energy: -246.368
Base-Backbone interact. energy: 2.660
local terms energy: -285.340074
where:
bonds (distance) C4'-P energy: -55.314
bonds (distance) P-C4' energy: -68.508
flat angles C4'-P-C4' energy: -59.109
flat angles P-C4'-P energy: -45.115
tors. eta vs tors. theta energy: -57.294
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -807.068444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.068444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.430675 (E_RNA)
where:
Base-Base interactions energy: -555.496
where: short stacking energy: -238.763
Base-Backbone interact. energy: -0.643
local terms energy: -251.291588
where:
bonds (distance) C4'-P energy: -55.536
bonds (distance) P-C4' energy: -53.661
flat angles C4'-P-C4' energy: -55.219
flat angles P-C4'-P energy: -42.495
tors. eta vs tors. theta energy: -44.380
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -768.007406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.007406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.546469 (E_RNA)
where:
Base-Base interactions energy: -528.821
where: short stacking energy: -235.490
Base-Backbone interact. energy: -0.656
local terms energy: -239.069729
where:
bonds (distance) C4'-P energy: -46.337
bonds (distance) P-C4' energy: -54.022
flat angles C4'-P-C4' energy: -59.266
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -55.945
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -708.629834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.629834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.303591 (E_RNA)
where:
Base-Base interactions energy: -470.360
where: short stacking energy: -211.432
Base-Backbone interact. energy: -2.606
local terms energy: -236.338253
where:
bonds (distance) C4'-P energy: -47.103
bonds (distance) P-C4' energy: -61.511
flat angles C4'-P-C4' energy: -60.268
flat angles P-C4'-P energy: -33.340
tors. eta vs tors. theta energy: -34.116
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -696.813708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.813708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.550897 (E_RNA)
where:
Base-Base interactions energy: -489.340
where: short stacking energy: -202.649
Base-Backbone interact. energy: 2.726
local terms energy: -210.936402
where:
bonds (distance) C4'-P energy: -45.337
bonds (distance) P-C4' energy: -51.107
flat angles C4'-P-C4' energy: -51.039
flat angles P-C4'-P energy: -25.390
tors. eta vs tors. theta energy: -38.064
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -668.287351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.287351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.941199 (E_RNA)
where:
Base-Base interactions energy: -477.417
where: short stacking energy: -180.292
Base-Backbone interact. energy: 1.668
local terms energy: -194.191477
where:
bonds (distance) C4'-P energy: -54.139
bonds (distance) P-C4' energy: -41.614
flat angles C4'-P-C4' energy: -47.504
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -33.929
Dist. restrs. and SS energy: 1.654 (S_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: 242
Temperature: 0.900000
Total energy: -1132.899187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.899187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.681043 (E_RNA)
where:
Base-Base interactions energy: -796.249
where: short stacking energy: -319.633
Base-Backbone interact. energy: 1.424
local terms energy: -338.855936
where:
bonds (distance) C4'-P energy: -66.740
bonds (distance) P-C4' energy: -69.432
flat angles C4'-P-C4' energy: -74.727
flat angles P-C4'-P energy: -42.864
tors. eta vs tors. theta energy: -85.093
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1030.767361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.767361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.350772 (E_RNA)
where:
Base-Base interactions energy: -693.056
where: short stacking energy: -310.805
Base-Backbone interact. energy: -1.655
local terms energy: -336.639495
where:
bonds (distance) C4'-P energy: -74.260
bonds (distance) P-C4' energy: -60.232
flat angles C4'-P-C4' energy: -72.738
flat angles P-C4'-P energy: -48.564
tors. eta vs tors. theta energy: -80.845
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -957.999057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.999057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.245582 (E_RNA)
where:
Base-Base interactions energy: -657.300
where: short stacking energy: -265.425
Base-Backbone interact. energy: -1.279
local terms energy: -299.666349
where:
bonds (distance) C4'-P energy: -60.298
bonds (distance) P-C4' energy: -68.559
flat angles C4'-P-C4' energy: -64.660
flat angles P-C4'-P energy: -44.329
tors. eta vs tors. theta energy: -61.821
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -961.763813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.763813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.118168 (E_RNA)
where:
Base-Base interactions energy: -667.619
where: short stacking energy: -284.336
Base-Backbone interact. energy: -1.251
local terms energy: -295.248259
where:
bonds (distance) C4'-P energy: -59.142
bonds (distance) P-C4' energy: -68.387
flat angles C4'-P-C4' energy: -60.031
flat angles P-C4'-P energy: -32.190
tors. eta vs tors. theta energy: -75.498
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -844.559218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.559218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.201069 (E_RNA)
where:
Base-Base interactions energy: -573.888
where: short stacking energy: -251.294
Base-Backbone interact. energy: 6.567
local terms energy: -277.880159
where:
bonds (distance) C4'-P energy: -55.340
bonds (distance) P-C4' energy: -60.754
flat angles C4'-P-C4' energy: -70.659
flat angles P-C4'-P energy: -31.446
tors. eta vs tors. theta energy: -59.682
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -789.753075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.753075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.577595 (E_RNA)
where:
Base-Base interactions energy: -517.282
where: short stacking energy: -241.604
Base-Backbone interact. energy: 1.210
local terms energy: -274.506045
where:
bonds (distance) C4'-P energy: -65.737
bonds (distance) P-C4' energy: -57.434
flat angles C4'-P-C4' energy: -62.705
flat angles P-C4'-P energy: -32.313
tors. eta vs tors. theta energy: -56.316
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -717.104384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.104384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.376842 (E_RNA)
where:
Base-Base interactions energy: -485.894
where: short stacking energy: -215.615
Base-Backbone interact. energy: 10.725
local terms energy: -242.207339
where:
bonds (distance) C4'-P energy: -40.775
bonds (distance) P-C4' energy: -61.065
flat angles C4'-P-C4' energy: -66.739
flat angles P-C4'-P energy: -35.921
tors. eta vs tors. theta energy: -37.708
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -785.757578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.757578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.995512 (E_RNA)
where:
Base-Base interactions energy: -526.156
where: short stacking energy: -226.090
Base-Backbone interact. energy: 0.642
local terms energy: -260.481211
where:
bonds (distance) C4'-P energy: -62.725
bonds (distance) P-C4' energy: -54.225
flat angles C4'-P-C4' energy: -60.351
flat angles P-C4'-P energy: -33.374
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -675.713746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.713746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.405837 (E_RNA)
where:
Base-Base interactions energy: -456.242
where: short stacking energy: -191.567
Base-Backbone interact. energy: -0.577
local terms energy: -219.586785
where:
bonds (distance) C4'-P energy: -51.657
bonds (distance) P-C4' energy: -56.420
flat angles C4'-P-C4' energy: -45.116
flat angles P-C4'-P energy: -35.578
tors. eta vs tors. theta energy: -30.816
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -706.562811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.562811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.538114 (E_RNA)
where:
Base-Base interactions energy: -469.080
where: short stacking energy: -204.365
Base-Backbone interact. energy: 0.018
local terms energy: -238.476081
where:
bonds (distance) C4'-P energy: -45.144
bonds (distance) P-C4' energy: -58.293
flat angles C4'-P-C4' energy: -60.044
flat angles P-C4'-P energy: -32.202
tors. eta vs tors. theta energy: -42.793
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1122.495039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.495039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.758011 (E_RNA)
where:
Base-Base interactions energy: -783.218
where: short stacking energy: -297.535
Base-Backbone interact. energy: 1.850
local terms energy: -341.389904
where:
bonds (distance) C4'-P energy: -66.546
bonds (distance) P-C4' energy: -72.900
flat angles C4'-P-C4' energy: -76.697
flat angles P-C4'-P energy: -43.817
tors. eta vs tors. theta energy: -81.429
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1040.643799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.643799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.705825 (E_RNA)
where:
Base-Base interactions energy: -709.401
where: short stacking energy: -302.186
Base-Backbone interact. energy: -3.381
local terms energy: -327.923058
where:
bonds (distance) C4'-P energy: -54.667
bonds (distance) P-C4' energy: -71.287
flat angles C4'-P-C4' energy: -71.445
flat angles P-C4'-P energy: -49.459
tors. eta vs tors. theta energy: -81.065
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -962.423033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.423033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.104016 (E_RNA)
where:
Base-Base interactions energy: -672.313
where: short stacking energy: -274.356
Base-Backbone interact. energy: -1.130
local terms energy: -289.661939
where:
bonds (distance) C4'-P energy: -55.787
bonds (distance) P-C4' energy: -59.484
flat angles C4'-P-C4' energy: -73.296
flat angles P-C4'-P energy: -38.854
tors. eta vs tors. theta energy: -62.241
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -980.269602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.269602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.931811 (E_RNA)
where:
Base-Base interactions energy: -681.435
where: short stacking energy: -266.811
Base-Backbone interact. energy: -0.331
local terms energy: -299.166361
where:
bonds (distance) C4'-P energy: -59.615
bonds (distance) P-C4' energy: -63.121
flat angles C4'-P-C4' energy: -71.795
flat angles P-C4'-P energy: -41.051
tors. eta vs tors. theta energy: -63.584
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -851.116831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.116831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.898822 (E_RNA)
where:
Base-Base interactions energy: -573.987
where: short stacking energy: -259.084
Base-Backbone interact. energy: 1.073
local terms energy: -278.984299
where:
bonds (distance) C4'-P energy: -53.888
bonds (distance) P-C4' energy: -60.972
flat angles C4'-P-C4' energy: -66.521
flat angles P-C4'-P energy: -35.671
tors. eta vs tors. theta energy: -61.932
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -791.194996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.194996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.504942 (E_RNA)
where:
Base-Base interactions energy: -534.004
where: short stacking energy: -230.873
Base-Backbone interact. energy: 0.281
local terms energy: -257.781990
where:
bonds (distance) C4'-P energy: -49.959
bonds (distance) P-C4' energy: -60.332
flat angles C4'-P-C4' energy: -57.103
flat angles P-C4'-P energy: -38.970
tors. eta vs tors. theta energy: -51.418
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -734.751562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.751562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.739240 (E_RNA)
where:
Base-Base interactions energy: -503.694
where: short stacking energy: -235.595
Base-Backbone interact. energy: -0.291
local terms energy: -231.754322
where:
bonds (distance) C4'-P energy: -43.844
bonds (distance) P-C4' energy: -45.703
flat angles C4'-P-C4' energy: -58.136
flat angles P-C4'-P energy: -45.623
tors. eta vs tors. theta energy: -38.448
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: 8, replica: 8
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -720.332121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.332121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.404562 (E_RNA)
where:
Base-Base interactions energy: -478.062
where: short stacking energy: -209.706
Base-Backbone interact. energy: 2.417
local terms energy: -247.759310
where:
bonds (distance) C4'-P energy: -60.591
bonds (distance) P-C4' energy: -51.438
flat angles C4'-P-C4' energy: -59.901
flat angles P-C4'-P energy: -31.592
tors. eta vs tors. theta energy: -44.238
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -732.899756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.899756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.320682 (E_RNA)
where:
Base-Base interactions energy: -501.606
where: short stacking energy: -206.240
Base-Backbone interact. energy: -0.307
local terms energy: -231.407400
where:
bonds (distance) C4'-P energy: -61.314
bonds (distance) P-C4' energy: -57.571
flat angles C4'-P-C4' energy: -61.475
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -34.461
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -677.542995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.542995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.211125 (E_RNA)
where:
Base-Base interactions energy: -450.045
where: short stacking energy: -198.235
Base-Backbone interact. energy: 1.845
local terms energy: -231.011302
where:
bonds (distance) C4'-P energy: -57.132
bonds (distance) P-C4' energy: -57.628
flat angles C4'-P-C4' energy: -51.625
flat angles P-C4'-P energy: -27.968
tors. eta vs tors. theta energy: -36.659
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: 1, replica: 6
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1110.392758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.392758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.127227 (E_RNA)
where:
Base-Base interactions energy: -790.118
where: short stacking energy: -304.290
Base-Backbone interact. energy: 1.544
local terms energy: -322.553510
where:
bonds (distance) C4'-P energy: -57.147
bonds (distance) P-C4' energy: -65.785
flat angles C4'-P-C4' energy: -76.777
flat angles P-C4'-P energy: -47.908
tors. eta vs tors. theta energy: -74.936
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1037.010665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.010665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.743120 (E_RNA)
where:
Base-Base interactions energy: -708.570
where: short stacking energy: -303.146
Base-Backbone interact. energy: -2.005
local terms energy: -327.167849
where:
bonds (distance) C4'-P energy: -62.356
bonds (distance) P-C4' energy: -68.063
flat angles C4'-P-C4' energy: -71.387
flat angles P-C4'-P energy: -44.758
tors. eta vs tors. theta energy: -80.604
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1023.950885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.950885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.190828 (E_RNA)
where:
Base-Base interactions energy: -713.991
where: short stacking energy: -298.492
Base-Backbone interact. energy: 1.331
local terms energy: -311.530434
where:
bonds (distance) C4'-P energy: -61.779
bonds (distance) P-C4' energy: -54.052
flat angles C4'-P-C4' energy: -74.466
flat angles P-C4'-P energy: -43.024
tors. eta vs tors. theta energy: -78.208
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -970.424527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.424527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.206976 (E_RNA)
where:
Base-Base interactions energy: -660.388
where: short stacking energy: -279.954
Base-Backbone interact. energy: -0.716
local terms energy: -310.102616
where:
bonds (distance) C4'-P energy: -68.104
bonds (distance) P-C4' energy: -52.250
flat angles C4'-P-C4' energy: -67.150
flat angles P-C4'-P energy: -48.833
tors. eta vs tors. theta energy: -73.766
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -885.369754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.369754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.886607 (E_RNA)
where:
Base-Base interactions energy: -588.182
where: short stacking energy: -264.447
Base-Backbone interact. energy: -1.877
local terms energy: -295.827327
where:
bonds (distance) C4'-P energy: -64.304
bonds (distance) P-C4' energy: -62.285
flat angles C4'-P-C4' energy: -55.539
flat angles P-C4'-P energy: -43.182
tors. eta vs tors. theta energy: -70.518
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -783.865694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.865694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.773519 (E_RNA)
where:
Base-Base interactions energy: -525.389
where: short stacking energy: -217.433
Base-Backbone interact. energy: -0.229
local terms energy: -259.155031
where:
bonds (distance) C4'-P energy: -47.849
bonds (distance) P-C4' energy: -60.473
flat angles C4'-P-C4' energy: -57.954
flat angles P-C4'-P energy: -40.832
tors. eta vs tors. theta energy: -52.047
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -764.680860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.680860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.730938 (E_RNA)
where:
Base-Base interactions energy: -511.203
where: short stacking energy: -231.264
Base-Backbone interact. energy: 0.673
local terms energy: -256.200451
where:
bonds (distance) C4'-P energy: -52.995
bonds (distance) P-C4' energy: -59.088
flat angles C4'-P-C4' energy: -57.966
flat angles P-C4'-P energy: -47.546
tors. eta vs tors. theta energy: -38.606
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -726.740562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.740562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.626028 (E_RNA)
where:
Base-Base interactions energy: -499.967
where: short stacking energy: -222.709
Base-Backbone interact. energy: -1.380
local terms energy: -226.279091
where:
bonds (distance) C4'-P energy: -55.870
bonds (distance) P-C4' energy: -52.442
flat angles C4'-P-C4' energy: -53.982
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -40.397
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -698.708784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.708784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.613295 (E_RNA)
where:
Base-Base interactions energy: -456.937
where: short stacking energy: -200.622
Base-Backbone interact. energy: -1.684
local terms energy: -241.992139
where:
bonds (distance) C4'-P energy: -45.787
bonds (distance) P-C4' energy: -55.798
flat angles C4'-P-C4' energy: -58.384
flat angles P-C4'-P energy: -44.789
tors. eta vs tors. theta energy: -37.234
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -676.160345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.160345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.343619 (E_RNA)
where:
Base-Base interactions energy: -446.076
where: short stacking energy: -186.921
Base-Backbone interact. energy: -1.447
local terms energy: -229.820621
where:
bonds (distance) C4'-P energy: -59.013
bonds (distance) P-C4' energy: -60.564
flat angles C4'-P-C4' energy: -42.684
flat angles P-C4'-P energy: -32.495
tors. eta vs tors. theta energy: -35.065
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1122.522752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.522752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.071942 (E_RNA)
where:
Base-Base interactions energy: -797.613
where: short stacking energy: -295.171
Base-Backbone interact. energy: -0.254
local terms energy: -325.205164
where:
bonds (distance) C4'-P energy: -66.097
bonds (distance) P-C4' energy: -53.074
flat angles C4'-P-C4' energy: -78.360
flat angles P-C4'-P energy: -49.751
tors. eta vs tors. theta energy: -77.924
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1013.046779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.046779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.448504 (E_RNA)
where:
Base-Base interactions energy: -701.250
where: short stacking energy: -303.091
Base-Backbone interact. energy: 0.689
local terms energy: -312.888273
where:
bonds (distance) C4'-P energy: -64.754
bonds (distance) P-C4' energy: -60.774
flat angles C4'-P-C4' energy: -72.641
flat angles P-C4'-P energy: -49.253
tors. eta vs tors. theta energy: -65.466
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -998.171484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.171484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.297811 (E_RNA)
where:
Base-Base interactions energy: -686.813
where: short stacking energy: -289.136
Base-Backbone interact. energy: -2.115
local terms energy: -309.369717
where:
bonds (distance) C4'-P energy: -64.299
bonds (distance) P-C4' energy: -56.518
flat angles C4'-P-C4' energy: -67.092
flat angles P-C4'-P energy: -45.954
tors. eta vs tors. theta energy: -75.506
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -961.815941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.815941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.096783 (E_RNA)
where:
Base-Base interactions energy: -665.231
where: short stacking energy: -277.325
Base-Backbone interact. energy: -0.787
local terms energy: -296.078532
where:
bonds (distance) C4'-P energy: -57.492
bonds (distance) P-C4' energy: -57.467
flat angles C4'-P-C4' energy: -74.247
flat angles P-C4'-P energy: -39.315
tors. eta vs tors. theta energy: -67.558
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -873.630587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.630587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.908161 (E_RNA)
where:
Base-Base interactions energy: -568.602
where: short stacking energy: -271.235
Base-Backbone interact. energy: -0.694
local terms energy: -304.611948
where:
bonds (distance) C4'-P energy: -58.308
bonds (distance) P-C4' energy: -62.575
flat angles C4'-P-C4' energy: -69.106
flat angles P-C4'-P energy: -42.087
tors. eta vs tors. theta energy: -72.535
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -793.790476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.790476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.513081 (E_RNA)
where:
Base-Base interactions energy: -532.204
where: short stacking energy: -237.192
Base-Backbone interact. energy: -1.296
local terms energy: -261.013828
where:
bonds (distance) C4'-P energy: -51.754
bonds (distance) P-C4' energy: -49.066
flat angles C4'-P-C4' energy: -62.756
flat angles P-C4'-P energy: -46.129
tors. eta vs tors. theta energy: -51.309
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -772.511028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.511028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.429620 (E_RNA)
where:
Base-Base interactions energy: -537.077
where: short stacking energy: -236.599
Base-Backbone interact. energy: 0.495
local terms energy: -236.848184
where:
bonds (distance) C4'-P energy: -42.753
bonds (distance) P-C4' energy: -55.721
flat angles C4'-P-C4' energy: -57.480
flat angles P-C4'-P energy: -34.651
tors. eta vs tors. theta energy: -46.243
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -718.012727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.012727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.491025 (E_RNA)
where:
Base-Base interactions energy: -481.775
where: short stacking energy: -210.722
Base-Backbone interact. energy: -0.949
local terms energy: -235.766407
where:
bonds (distance) C4'-P energy: -48.948
bonds (distance) P-C4' energy: -60.608
flat angles C4'-P-C4' energy: -57.953
flat angles P-C4'-P energy: -32.211
tors. eta vs tors. theta energy: -36.045
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -699.795780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.795780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.033375 (E_RNA)
where:
Base-Base interactions energy: -468.989
where: short stacking energy: -191.020
Base-Backbone interact. energy: -1.050
local terms energy: -230.994007
where:
bonds (distance) C4'-P energy: -48.300
bonds (distance) P-C4' energy: -62.045
flat angles C4'-P-C4' energy: -54.547
flat angles P-C4'-P energy: -34.831
tors. eta vs tors. theta energy: -31.271
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: 1
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -665.392349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.392349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.841410 (E_RNA)
where:
Base-Base interactions energy: -441.549
where: short stacking energy: -174.418
Base-Backbone interact. energy: 4.476
local terms energy: -228.768251
where:
bonds (distance) C4'-P energy: -55.418
bonds (distance) P-C4' energy: -54.664
flat angles C4'-P-C4' energy: -50.763
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -41.916
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1111.137733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.137733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.912035 (E_RNA)
where:
Base-Base interactions energy: -786.146
where: short stacking energy: -317.287
Base-Backbone interact. energy: 1.289
local terms energy: -327.055131
where:
bonds (distance) C4'-P energy: -59.564
bonds (distance) P-C4' energy: -68.209
flat angles C4'-P-C4' energy: -71.678
flat angles P-C4'-P energy: -49.347
tors. eta vs tors. theta energy: -78.257
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1015.260390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.260390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.505530 (E_RNA)
where:
Base-Base interactions energy: -712.913
where: short stacking energy: -314.157
Base-Backbone interact. energy: -1.345
local terms energy: -301.247874
where:
bonds (distance) C4'-P energy: -56.381
bonds (distance) P-C4' energy: -54.819
flat angles C4'-P-C4' energy: -67.866
flat angles P-C4'-P energy: -41.892
tors. eta vs tors. theta energy: -80.290
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -973.008862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.008862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.908961 (E_RNA)
where:
Base-Base interactions energy: -682.280
where: short stacking energy: -287.304
Base-Backbone interact. energy: 0.158
local terms energy: -291.787090
where:
bonds (distance) C4'-P energy: -62.241
bonds (distance) P-C4' energy: -61.560
flat angles C4'-P-C4' energy: -60.238
flat angles P-C4'-P energy: -41.673
tors. eta vs tors. theta energy: -66.075
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -964.859354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.859354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.199303 (E_RNA)
where:
Base-Base interactions energy: -658.885
where: short stacking energy: -281.477
Base-Backbone interact. energy: -4.188
local terms energy: -302.126730
where:
bonds (distance) C4'-P energy: -63.347
bonds (distance) P-C4' energy: -56.106
flat angles C4'-P-C4' energy: -64.244
flat angles P-C4'-P energy: -45.406
tors. eta vs tors. theta energy: -73.024
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -881.359322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.359322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.887418 (E_RNA)
where:
Base-Base interactions energy: -597.566
where: short stacking energy: -253.686
Base-Backbone interact. energy: -0.175
local terms energy: -284.146184
where:
bonds (distance) C4'-P energy: -56.262
bonds (distance) P-C4' energy: -65.803
flat angles C4'-P-C4' energy: -64.458
flat angles P-C4'-P energy: -33.788
tors. eta vs tors. theta energy: -63.836
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -766.949721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.949721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.580585 (E_RNA)
where:
Base-Base interactions energy: -511.753
where: short stacking energy: -228.091
Base-Backbone interact. energy: -1.954
local terms energy: -253.873044
where:
bonds (distance) C4'-P energy: -56.712
bonds (distance) P-C4' energy: -59.336
flat angles C4'-P-C4' energy: -55.995
flat angles P-C4'-P energy: -28.049
tors. eta vs tors. theta energy: -53.781
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -770.636586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.636586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.195170 (E_RNA)
where:
Base-Base interactions energy: -500.751
where: short stacking energy: -229.323
Base-Backbone interact. energy: 0.435
local terms energy: -270.879832
where:
bonds (distance) C4'-P energy: -57.327
bonds (distance) P-C4' energy: -63.002
flat angles C4'-P-C4' energy: -52.668
flat angles P-C4'-P energy: -48.692
tors. eta vs tors. theta energy: -49.190
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: 10
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -707.735254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.735254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.262026 (E_RNA)
where:
Base-Base interactions energy: -477.856
where: short stacking energy: -195.721
Base-Backbone interact. energy: -1.593
local terms energy: -228.813101
where:
bonds (distance) C4'-P energy: -54.066
bonds (distance) P-C4' energy: -47.608
flat angles C4'-P-C4' energy: -59.150
flat angles P-C4'-P energy: -31.363
tors. eta vs tors. theta energy: -36.626
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -708.976568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.976568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.798895 (E_RNA)
where:
Base-Base interactions energy: -487.861
where: short stacking energy: -191.216
Base-Backbone interact. energy: -0.567
local terms energy: -224.371288
where:
bonds (distance) C4'-P energy: -51.907
bonds (distance) P-C4' energy: -54.756
flat angles C4'-P-C4' energy: -51.749
flat angles P-C4'-P energy: -32.477
tors. eta vs tors. theta energy: -33.482
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: 10, replica: 1
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -662.680099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.680099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.947184 (E_RNA)
where:
Base-Base interactions energy: -446.210
where: short stacking energy: -175.492
Base-Backbone interact. energy: -0.340
local terms energy: -216.397372
where:
bonds (distance) C4'-P energy: -47.781
bonds (distance) P-C4' energy: -50.575
flat angles C4'-P-C4' energy: -50.389
flat angles P-C4'-P energy: -41.058
tors. eta vs tors. theta energy: -26.596
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1087.804359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.804359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.777054 (E_RNA)
where:
Base-Base interactions energy: -772.342
where: short stacking energy: -310.054
Base-Backbone interact. energy: 1.112
local terms energy: -317.547383
where:
bonds (distance) C4'-P energy: -64.296
bonds (distance) P-C4' energy: -58.957
flat angles C4'-P-C4' energy: -71.476
flat angles P-C4'-P energy: -44.786
tors. eta vs tors. theta energy: -78.032
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1038.627164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.627164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.801035 (E_RNA)
where:
Base-Base interactions energy: -724.084
where: short stacking energy: -321.478
Base-Backbone interact. energy: -2.684
local terms energy: -312.032592
where:
bonds (distance) C4'-P energy: -55.788
bonds (distance) P-C4' energy: -58.074
flat angles C4'-P-C4' energy: -63.971
flat angles P-C4'-P energy: -48.915
tors. eta vs tors. theta energy: -85.284
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1004.670940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.670940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.781400 (E_RNA)
where:
Base-Base interactions energy: -683.230
where: short stacking energy: -290.885
Base-Backbone interact. energy: -1.589
local terms energy: -319.961952
where:
bonds (distance) C4'-P energy: -66.332
bonds (distance) P-C4' energy: -59.004
flat angles C4'-P-C4' energy: -70.676
flat angles P-C4'-P energy: -50.395
tors. eta vs tors. theta energy: -73.555
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -956.887402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.887402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.236595 (E_RNA)
where:
Base-Base interactions energy: -655.277
where: short stacking energy: -278.046
Base-Backbone interact. energy: 2.496
local terms energy: -304.455209
where:
bonds (distance) C4'-P energy: -57.301
bonds (distance) P-C4' energy: -65.380
flat angles C4'-P-C4' energy: -69.121
flat angles P-C4'-P energy: -34.161
tors. eta vs tors. theta energy: -78.492
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -884.493526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.493526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.578643 (E_RNA)
where:
Base-Base interactions energy: -613.067
where: short stacking energy: -269.218
Base-Backbone interact. energy: -1.356
local terms energy: -270.155719
where:
bonds (distance) C4'-P energy: -61.040
bonds (distance) P-C4' energy: -48.343
flat angles C4'-P-C4' energy: -63.137
flat angles P-C4'-P energy: -31.899
tors. eta vs tors. theta energy: -65.737
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -774.983543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.983543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.691975 (E_RNA)
where:
Base-Base interactions energy: -528.307
where: short stacking energy: -224.988
Base-Backbone interact. energy: 5.668
local terms energy: -253.053020
where:
bonds (distance) C4'-P energy: -49.559
bonds (distance) P-C4' energy: -61.429
flat angles C4'-P-C4' energy: -66.945
flat angles P-C4'-P energy: -33.217
tors. eta vs tors. theta energy: -41.903
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -769.691049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.691049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.014135 (E_RNA)
where:
Base-Base interactions energy: -516.202
where: short stacking energy: -228.477
Base-Backbone interact. energy: -1.293
local terms energy: -252.519241
where:
bonds (distance) C4'-P energy: -45.016
bonds (distance) P-C4' energy: -58.123
flat angles C4'-P-C4' energy: -65.861
flat angles P-C4'-P energy: -38.678
tors. eta vs tors. theta energy: -44.841
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -733.348989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.348989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.284123 (E_RNA)
where:
Base-Base interactions energy: -489.995
where: short stacking energy: -219.187
Base-Backbone interact. energy: 1.798
local terms energy: -246.087313
where:
bonds (distance) C4'-P energy: -61.834
bonds (distance) P-C4' energy: -49.864
flat angles C4'-P-C4' energy: -53.306
flat angles P-C4'-P energy: -39.925
tors. eta vs tors. theta energy: -41.159
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -712.224095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.224095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.648827 (E_RNA)
where:
Base-Base interactions energy: -488.827
where: short stacking energy: -210.588
Base-Backbone interact. energy: 0.228
local terms energy: -224.049683
where:
bonds (distance) C4'-P energy: -51.908
bonds (distance) P-C4' energy: -56.045
flat angles C4'-P-C4' energy: -48.994
flat angles P-C4'-P energy: -35.202
tors. eta vs tors. theta energy: -31.900
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -683.129760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.129760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.547806 (E_RNA)
where:
Base-Base interactions energy: -460.700
where: short stacking energy: -203.494
Base-Backbone interact. energy: 0.837
local terms energy: -223.685614
where:
bonds (distance) C4'-P energy: -49.728
bonds (distance) P-C4' energy: -46.766
flat angles C4'-P-C4' energy: -59.681
flat angles P-C4'-P energy: -37.461
tors. eta vs tors. theta energy: -30.050
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1114.639230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.639230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.222641 (E_RNA)
where:
Base-Base interactions energy: -779.587
where: short stacking energy: -315.972
Base-Backbone interact. energy: 1.788
local terms energy: -337.423018
where:
bonds (distance) C4'-P energy: -56.461
bonds (distance) P-C4' energy: -68.669
flat angles C4'-P-C4' energy: -76.641
flat angles P-C4'-P energy: -54.468
tors. eta vs tors. theta energy: -81.184
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1041.055059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.055059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.576094 (E_RNA)
where:
Base-Base interactions energy: -706.231
where: short stacking energy: -304.316
Base-Backbone interact. energy: -1.358
local terms energy: -333.987066
where:
bonds (distance) C4'-P energy: -64.867
bonds (distance) P-C4' energy: -67.022
flat angles C4'-P-C4' energy: -75.139
flat angles P-C4'-P energy: -46.747
tors. eta vs tors. theta energy: -80.211
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -976.647012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.647012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.073606 (E_RNA)
where:
Base-Base interactions energy: -678.101
where: short stacking energy: -288.871
Base-Backbone interact. energy: 1.242
local terms energy: -300.215142
where:
bonds (distance) C4'-P energy: -62.951
bonds (distance) P-C4' energy: -56.169
flat angles C4'-P-C4' energy: -65.031
flat angles P-C4'-P energy: -45.467
tors. eta vs tors. theta energy: -70.598
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -985.889725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.889725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.626581 (E_RNA)
where:
Base-Base interactions energy: -666.022
where: short stacking energy: -295.460
Base-Backbone interact. energy: -2.374
local terms energy: -318.230167
where:
bonds (distance) C4'-P energy: -62.123
bonds (distance) P-C4' energy: -57.715
flat angles C4'-P-C4' energy: -74.645
flat angles P-C4'-P energy: -45.073
tors. eta vs tors. theta energy: -78.674
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -865.943092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.943092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.511084 (E_RNA)
where:
Base-Base interactions energy: -599.614
where: short stacking energy: -276.091
Base-Backbone interact. energy: 5.463
local terms energy: -272.360711
where:
bonds (distance) C4'-P energy: -52.577
bonds (distance) P-C4' energy: -51.529
flat angles C4'-P-C4' energy: -58.712
flat angles P-C4'-P energy: -36.789
tors. eta vs tors. theta energy: -72.753
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -775.460981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.460981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.753725 (E_RNA)
where:
Base-Base interactions energy: -506.385
where: short stacking energy: -243.387
Base-Backbone interact. energy: -0.533
local terms energy: -268.835440
where:
bonds (distance) C4'-P energy: -51.439
bonds (distance) P-C4' energy: -64.356
flat angles C4'-P-C4' energy: -63.431
flat angles P-C4'-P energy: -31.214
tors. eta vs tors. theta energy: -58.395
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -783.187475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.187475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.927119 (E_RNA)
where:
Base-Base interactions energy: -520.088
where: short stacking energy: -231.023
Base-Backbone interact. energy: -1.020
local terms energy: -262.819637
where:
bonds (distance) C4'-P energy: -49.265
bonds (distance) P-C4' energy: -56.072
flat angles C4'-P-C4' energy: -60.971
flat angles P-C4'-P energy: -38.440
tors. eta vs tors. theta energy: -58.072
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -725.100492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.100492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.120485 (E_RNA)
where:
Base-Base interactions energy: -484.577
where: short stacking energy: -208.733
Base-Backbone interact. energy: 0.865
local terms energy: -242.408781
where:
bonds (distance) C4'-P energy: -43.203
bonds (distance) P-C4' energy: -58.209
flat angles C4'-P-C4' energy: -63.211
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -51.281
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -707.141255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.141255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.457738 (E_RNA)
where:
Base-Base interactions energy: -473.856
where: short stacking energy: -202.025
Base-Backbone interact. energy: -1.376
local terms energy: -232.224859
where:
bonds (distance) C4'-P energy: -51.049
bonds (distance) P-C4' energy: -65.173
flat angles C4'-P-C4' energy: -51.666
flat angles P-C4'-P energy: -32.903
tors. eta vs tors. theta energy: -31.434
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -661.070721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.070721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.822632 (E_RNA)
where:
Base-Base interactions energy: -446.336
where: short stacking energy: -185.690
Base-Backbone interact. energy: -1.595
local terms energy: -213.891448
where:
bonds (distance) C4'-P energy: -49.079
bonds (distance) P-C4' energy: -36.666
flat angles C4'-P-C4' energy: -50.394
flat angles P-C4'-P energy: -38.770
tors. eta vs tors. theta energy: -38.983
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1107.932434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.932434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.228708 (E_RNA)
where:
Base-Base interactions energy: -776.431
where: short stacking energy: -324.988
Base-Backbone interact. energy: -0.642
local terms energy: -331.155408
where:
bonds (distance) C4'-P energy: -63.494
bonds (distance) P-C4' energy: -63.460
flat angles C4'-P-C4' energy: -76.405
flat angles P-C4'-P energy: -38.603
tors. eta vs tors. theta energy: -89.193
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1058.680802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.680802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.023659 (E_RNA)
where:
Base-Base interactions energy: -749.297
where: short stacking energy: -334.320
Base-Backbone interact. energy: 0.273
local terms energy: -309.998953
where:
bonds (distance) C4'-P energy: -57.493
bonds (distance) P-C4' energy: -52.909
flat angles C4'-P-C4' energy: -72.604
flat angles P-C4'-P energy: -41.331
tors. eta vs tors. theta energy: -85.662
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1002.196530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.196530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.423390 (E_RNA)
where:
Base-Base interactions energy: -686.944
where: short stacking energy: -296.399
Base-Backbone interact. energy: -1.410
local terms energy: -317.069693
where:
bonds (distance) C4'-P energy: -68.842
bonds (distance) P-C4' energy: -57.623
flat angles C4'-P-C4' energy: -73.067
flat angles P-C4'-P energy: -37.943
tors. eta vs tors. theta energy: -79.594
Dist. restrs. and SS energy: 3.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -962.951952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.951952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.319202 (E_RNA)
where:
Base-Base interactions energy: -667.659
where: short stacking energy: -288.213
Base-Backbone interact. energy: 4.358
local terms energy: -300.017643
where:
bonds (distance) C4'-P energy: -51.698
bonds (distance) P-C4' energy: -66.985
flat angles C4'-P-C4' energy: -55.009
flat angles P-C4'-P energy: -48.158
tors. eta vs tors. theta energy: -78.169
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -882.383945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.383945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.914966 (E_RNA)
where:
Base-Base interactions energy: -583.821
where: short stacking energy: -256.037
Base-Backbone interact. energy: 1.233
local terms energy: -300.326038
where:
bonds (distance) C4'-P energy: -57.232
bonds (distance) P-C4' energy: -70.806
flat angles C4'-P-C4' energy: -66.161
flat angles P-C4'-P energy: -43.830
tors. eta vs tors. theta energy: -62.298
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -802.379217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.379217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.722588 (E_RNA)
where:
Base-Base interactions energy: -543.327
where: short stacking energy: -232.657
Base-Backbone interact. energy: 0.207
local terms energy: -259.602149
where:
bonds (distance) C4'-P energy: -56.554
bonds (distance) P-C4' energy: -57.643
flat angles C4'-P-C4' energy: -59.571
flat angles P-C4'-P energy: -33.218
tors. eta vs tors. theta energy: -52.616
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -737.074130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.074130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.728841 (E_RNA)
where:
Base-Base interactions energy: -496.775
where: short stacking energy: -221.129
Base-Backbone interact. energy: 5.547
local terms energy: -246.501134
where:
bonds (distance) C4'-P energy: -56.202
bonds (distance) P-C4' energy: -52.910
flat angles C4'-P-C4' energy: -51.815
flat angles P-C4'-P energy: -35.652
tors. eta vs tors. theta energy: -49.922
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -715.647114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.647114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.170793 (E_RNA)
where:
Base-Base interactions energy: -468.831
where: short stacking energy: -194.300
Base-Backbone interact. energy: -0.894
local terms energy: -246.445790
where:
bonds (distance) C4'-P energy: -59.905
bonds (distance) P-C4' energy: -49.186
flat angles C4'-P-C4' energy: -54.857
flat angles P-C4'-P energy: -41.838
tors. eta vs tors. theta energy: -40.660
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -716.017899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.017899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.731803 (E_RNA)
where:
Base-Base interactions energy: -495.298
where: short stacking energy: -197.838
Base-Backbone interact. energy: 0.031
local terms energy: -221.465235
where:
bonds (distance) C4'-P energy: -54.100
bonds (distance) P-C4' energy: -48.473
flat angles C4'-P-C4' energy: -60.827
flat angles P-C4'-P energy: -17.618
tors. eta vs tors. theta energy: -40.447
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -657.570404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.570404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.211078 (E_RNA)
where:
Base-Base interactions energy: -439.773
where: short stacking energy: -183.021
Base-Backbone interact. energy: -1.642
local terms energy: -217.795482
where:
bonds (distance) C4'-P energy: -53.969
bonds (distance) P-C4' energy: -49.489
flat angles C4'-P-C4' energy: -58.902
flat angles P-C4'-P energy: -19.373
tors. eta vs tors. theta energy: -36.063
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1122.499881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.499881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.519302 (E_RNA)
where:
Base-Base interactions energy: -798.419
where: short stacking energy: -333.315
Base-Backbone interact. energy: 0.010
local terms energy: -325.110539
where:
bonds (distance) C4'-P energy: -54.598
bonds (distance) P-C4' energy: -66.510
flat angles C4'-P-C4' energy: -69.479
flat angles P-C4'-P energy: -50.094
tors. eta vs tors. theta energy: -84.429
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1059.211963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.211963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.455580 (E_RNA)
where:
Base-Base interactions energy: -735.439
where: short stacking energy: -315.041
Base-Backbone interact. energy: -0.257
local terms energy: -323.759681
where:
bonds (distance) C4'-P energy: -62.213
bonds (distance) P-C4' energy: -62.575
flat angles C4'-P-C4' energy: -75.477
flat angles P-C4'-P energy: -44.577
tors. eta vs tors. theta energy: -78.918
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -989.858427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.858427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.425060 (E_RNA)
where:
Base-Base interactions energy: -670.829
where: short stacking energy: -289.588
Base-Backbone interact. energy: -2.399
local terms energy: -319.196940
where:
bonds (distance) C4'-P energy: -59.216
bonds (distance) P-C4' energy: -58.108
flat angles C4'-P-C4' energy: -70.499
flat angles P-C4'-P energy: -51.081
tors. eta vs tors. theta energy: -80.293
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -975.079841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.079841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.315433 (E_RNA)
where:
Base-Base interactions energy: -686.130
where: short stacking energy: -293.627
Base-Backbone interact. energy: 0.436
local terms energy: -291.621830
where:
bonds (distance) C4'-P energy: -55.344
bonds (distance) P-C4' energy: -48.994
flat angles C4'-P-C4' energy: -73.966
flat angles P-C4'-P energy: -41.017
tors. eta vs tors. theta energy: -72.300
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -884.229376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.229376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.723170 (E_RNA)
where:
Base-Base interactions energy: -601.050
where: short stacking energy: -245.424
Base-Backbone interact. energy: -0.813
local terms energy: -284.859705
where:
bonds (distance) C4'-P energy: -60.048
bonds (distance) P-C4' energy: -65.801
flat angles C4'-P-C4' energy: -58.260
flat angles P-C4'-P energy: -35.845
tors. eta vs tors. theta energy: -64.906
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -811.776039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.776039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.646418 (E_RNA)
where:
Base-Base interactions energy: -544.714
where: short stacking energy: -232.797
Base-Backbone interact. energy: -0.706
local terms energy: -270.226253
where:
bonds (distance) C4'-P energy: -47.444
bonds (distance) P-C4' energy: -61.101
flat angles C4'-P-C4' energy: -67.423
flat angles P-C4'-P energy: -40.573
tors. eta vs tors. theta energy: -53.685
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: 7, replica: 8
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -731.997283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.997283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.621454 (E_RNA)
where:
Base-Base interactions energy: -485.129
where: short stacking energy: -207.208
Base-Backbone interact. energy: 3.304
local terms energy: -250.796316
where:
bonds (distance) C4'-P energy: -45.218
bonds (distance) P-C4' energy: -57.204
flat angles C4'-P-C4' energy: -67.390
flat angles P-C4'-P energy: -41.083
tors. eta vs tors. theta energy: -39.901
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -714.605852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.605852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.246568 (E_RNA)
where:
Base-Base interactions energy: -476.446
where: short stacking energy: -192.936
Base-Backbone interact. energy: 2.127
local terms energy: -240.928301
where:
bonds (distance) C4'-P energy: -56.974
bonds (distance) P-C4' energy: -53.144
flat angles C4'-P-C4' energy: -49.793
flat angles P-C4'-P energy: -45.001
tors. eta vs tors. theta energy: -36.016
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -704.808537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.808537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.621105 (E_RNA)
where:
Base-Base interactions energy: -475.909
where: short stacking energy: -198.353
Base-Backbone interact. energy: -2.805
local terms energy: -227.907099
where:
bonds (distance) C4'-P energy: -52.697
bonds (distance) P-C4' energy: -53.701
flat angles C4'-P-C4' energy: -59.064
flat angles P-C4'-P energy: -29.907
tors. eta vs tors. theta energy: -32.539
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: 10, replica: 1
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -687.800713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.800713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.148231 (E_RNA)
where:
Base-Base interactions energy: -476.707
where: short stacking energy: -192.488
Base-Backbone interact. energy: 0.889
local terms energy: -212.330298
where:
bonds (distance) C4'-P energy: -49.346
bonds (distance) P-C4' energy: -51.185
flat angles C4'-P-C4' energy: -57.304
flat angles P-C4'-P energy: -22.174
tors. eta vs tors. theta energy: -32.320
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1124.306938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.306938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.775757 (E_RNA)
where:
Base-Base interactions energy: -780.850
where: short stacking energy: -332.030
Base-Backbone interact. energy: -2.117
local terms energy: -341.809178
where:
bonds (distance) C4'-P energy: -62.725
bonds (distance) P-C4' energy: -67.528
flat angles C4'-P-C4' energy: -76.665
flat angles P-C4'-P energy: -43.442
tors. eta vs tors. theta energy: -91.449
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1060.027715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.027715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.348628 (E_RNA)
where:
Base-Base interactions energy: -728.339
where: short stacking energy: -310.839
Base-Backbone interact. energy: -3.668
local terms energy: -328.342271
where:
bonds (distance) C4'-P energy: -60.830
bonds (distance) P-C4' energy: -70.065
flat angles C4'-P-C4' energy: -72.135
flat angles P-C4'-P energy: -48.228
tors. eta vs tors. theta energy: -77.084
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -991.302160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.302160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.233121 (E_RNA)
where:
Base-Base interactions energy: -697.075
where: short stacking energy: -303.330
Base-Backbone interact. energy: 0.522
local terms energy: -295.680269
where:
bonds (distance) C4'-P energy: -52.009
bonds (distance) P-C4' energy: -57.997
flat angles C4'-P-C4' energy: -67.246
flat angles P-C4'-P energy: -42.836
tors. eta vs tors. theta energy: -75.591
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -954.371303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.371303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.941537 (E_RNA)
where:
Base-Base interactions energy: -635.996
where: short stacking energy: -296.745
Base-Backbone interact. energy: -1.439
local terms energy: -317.506566
where:
bonds (distance) C4'-P energy: -59.540
bonds (distance) P-C4' energy: -66.514
flat angles C4'-P-C4' energy: -73.487
flat angles P-C4'-P energy: -45.814
tors. eta vs tors. theta energy: -72.152
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -896.865951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.865951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.870168 (E_RNA)
where:
Base-Base interactions energy: -629.167
where: short stacking energy: -275.910
Base-Backbone interact. energy: 0.580
local terms energy: -269.282655
where:
bonds (distance) C4'-P energy: -58.374
bonds (distance) P-C4' energy: -56.473
flat angles C4'-P-C4' energy: -59.450
flat angles P-C4'-P energy: -32.585
tors. eta vs tors. theta energy: -62.400
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -839.747274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.747274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.162015 (E_RNA)
where:
Base-Base interactions energy: -566.559
where: short stacking energy: -245.794
Base-Backbone interact. energy: -0.274
local terms energy: -275.328555
where:
bonds (distance) C4'-P energy: -57.748
bonds (distance) P-C4' energy: -66.335
flat angles C4'-P-C4' energy: -49.282
flat angles P-C4'-P energy: -43.248
tors. eta vs tors. theta energy: -58.717
Dist. restrs. and SS energy: 2.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -742.079788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.079788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.592787 (E_RNA)
where:
Base-Base interactions energy: -498.128
where: short stacking energy: -238.900
Base-Backbone interact. energy: -1.740
local terms energy: -242.725110
where:
bonds (distance) C4'-P energy: -53.640
bonds (distance) P-C4' energy: -53.355
flat angles C4'-P-C4' energy: -55.714
flat angles P-C4'-P energy: -34.765
tors. eta vs tors. theta energy: -45.251
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -720.055852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.055852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.104357 (E_RNA)
where:
Base-Base interactions energy: -469.292
where: short stacking energy: -197.681
Base-Backbone interact. energy: -2.729
local terms energy: -249.082743
where:
bonds (distance) C4'-P energy: -57.573
bonds (distance) P-C4' energy: -56.664
flat angles C4'-P-C4' energy: -63.577
flat angles P-C4'-P energy: -39.280
tors. eta vs tors. theta energy: -31.989
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -686.216005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.216005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.689206 (E_RNA)
where:
Base-Base interactions energy: -480.880
where: short stacking energy: -199.841
Base-Backbone interact. energy: 2.873
local terms energy: -208.681699
where:
bonds (distance) C4'-P energy: -44.681
bonds (distance) P-C4' energy: -45.431
flat angles C4'-P-C4' energy: -40.556
flat angles P-C4'-P energy: -36.862
tors. eta vs tors. theta energy: -41.152
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -647.134192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.134192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.987349 (E_RNA)
where:
Base-Base interactions energy: -446.135
where: short stacking energy: -195.590
Base-Backbone interact. energy: -0.941
local terms energy: -200.911740
where:
bonds (distance) C4'-P energy: -52.311
bonds (distance) P-C4' energy: -37.097
flat angles C4'-P-C4' energy: -49.282
flat angles P-C4'-P energy: -27.410
tors. eta vs tors. theta energy: -34.812
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1130.036316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.036316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.366605 (E_RNA)
where:
Base-Base interactions energy: -796.326
where: short stacking energy: -324.988
Base-Backbone interact. energy: -3.693
local terms energy: -331.347616
where:
bonds (distance) C4'-P energy: -60.723
bonds (distance) P-C4' energy: -71.751
flat angles C4'-P-C4' energy: -76.666
flat angles P-C4'-P energy: -42.979
tors. eta vs tors. theta energy: -79.228
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1045.640948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.640948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.956699 (E_RNA)
where:
Base-Base interactions energy: -722.910
where: short stacking energy: -313.239
Base-Backbone interact. energy: -0.851
local terms energy: -322.195159
where:
bonds (distance) C4'-P energy: -62.110
bonds (distance) P-C4' energy: -67.688
flat angles C4'-P-C4' energy: -68.307
flat angles P-C4'-P energy: -45.970
tors. eta vs tors. theta energy: -78.119
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -979.548984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.548984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.806151 (E_RNA)
where:
Base-Base interactions energy: -684.320
where: short stacking energy: -287.974
Base-Backbone interact. energy: -2.338
local terms energy: -293.148361
where:
bonds (distance) C4'-P energy: -66.736
bonds (distance) P-C4' energy: -58.610
flat angles C4'-P-C4' energy: -63.258
flat angles P-C4'-P energy: -39.852
tors. eta vs tors. theta energy: -64.692
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -969.125505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.125505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.805996 (E_RNA)
where:
Base-Base interactions energy: -668.388
where: short stacking energy: -274.742
Base-Backbone interact. energy: -0.404
local terms energy: -301.014131
where:
bonds (distance) C4'-P energy: -57.646
bonds (distance) P-C4' energy: -66.796
flat angles C4'-P-C4' energy: -68.077
flat angles P-C4'-P energy: -41.159
tors. eta vs tors. theta energy: -67.337
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -889.239966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.239966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.488869 (E_RNA)
where:
Base-Base interactions energy: -608.457
where: short stacking energy: -252.762
Base-Backbone interact. energy: -1.220
local terms energy: -279.811874
where:
bonds (distance) C4'-P energy: -62.157
bonds (distance) P-C4' energy: -52.621
flat angles C4'-P-C4' energy: -69.266
flat angles P-C4'-P energy: -38.441
tors. eta vs tors. theta energy: -57.327
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -816.249480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.249480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.792950 (E_RNA)
where:
Base-Base interactions energy: -531.515
where: short stacking energy: -236.811
Base-Backbone interact. energy: -1.640
local terms energy: -286.637939
where:
bonds (distance) C4'-P energy: -59.919
bonds (distance) P-C4' energy: -60.713
flat angles C4'-P-C4' energy: -66.902
flat angles P-C4'-P energy: -35.779
tors. eta vs tors. theta energy: -63.325
Dist. restrs. and SS energy: 3.543 (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: 8
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -747.367691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.367691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.922061 (E_RNA)
where:
Base-Base interactions energy: -490.630
where: short stacking energy: -228.443
Base-Backbone interact. energy: -0.254
local terms energy: -257.037707
where:
bonds (distance) C4'-P energy: -59.633
bonds (distance) P-C4' energy: -56.382
flat angles C4'-P-C4' energy: -53.114
flat angles P-C4'-P energy: -29.727
tors. eta vs tors. theta energy: -58.181
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -711.788887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.788887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.318222 (E_RNA)
where:
Base-Base interactions energy: -473.574
where: short stacking energy: -216.063
Base-Backbone interact. energy: -1.597
local terms energy: -238.147188
where:
bonds (distance) C4'-P energy: -52.354
bonds (distance) P-C4' energy: -52.515
flat angles C4'-P-C4' energy: -58.098
flat angles P-C4'-P energy: -35.664
tors. eta vs tors. theta energy: -39.516
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -750.102357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.102357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.484149 (E_RNA)
where:
Base-Base interactions energy: -529.031
where: short stacking energy: -234.303
Base-Backbone interact. energy: 7.993
local terms energy: -229.446187
where:
bonds (distance) C4'-P energy: -45.768
bonds (distance) P-C4' energy: -58.956
flat angles C4'-P-C4' energy: -47.098
flat angles P-C4'-P energy: -31.719
tors. eta vs tors. theta energy: -45.905
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -660.140846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.140846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.630487 (E_RNA)
where:
Base-Base interactions energy: -456.998
where: short stacking energy: -188.038
Base-Backbone interact. energy: -0.651
local terms energy: -202.981374
where:
bonds (distance) C4'-P energy: -51.251
bonds (distance) P-C4' energy: -50.932
flat angles C4'-P-C4' energy: -53.253
flat angles P-C4'-P energy: -24.000
tors. eta vs tors. theta energy: -23.545
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1119.497101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.497101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.185540 (E_RNA)
where:
Base-Base interactions energy: -801.537
where: short stacking energy: -319.383
Base-Backbone interact. energy: 2.340
local terms energy: -320.988028
where:
bonds (distance) C4'-P energy: -59.700
bonds (distance) P-C4' energy: -65.056
flat angles C4'-P-C4' energy: -72.723
flat angles P-C4'-P energy: -46.889
tors. eta vs tors. theta energy: -76.620
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1035.455049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.455049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.553638 (E_RNA)
where:
Base-Base interactions energy: -715.689
where: short stacking energy: -301.922
Base-Backbone interact. energy: -1.551
local terms energy: -318.313419
where:
bonds (distance) C4'-P energy: -65.314
bonds (distance) P-C4' energy: -54.263
flat angles C4'-P-C4' energy: -71.978
flat angles P-C4'-P energy: -47.122
tors. eta vs tors. theta energy: -79.636
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -955.022564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.022564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.334329 (E_RNA)
where:
Base-Base interactions energy: -667.446
where: short stacking energy: -286.284
Base-Backbone interact. energy: -0.276
local terms energy: -287.612299
where:
bonds (distance) C4'-P energy: -60.240
bonds (distance) P-C4' energy: -59.091
flat angles C4'-P-C4' energy: -67.559
flat angles P-C4'-P energy: -38.942
tors. eta vs tors. theta energy: -61.780
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -979.617531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.617531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.501288 (E_RNA)
where:
Base-Base interactions energy: -669.671
where: short stacking energy: -285.458
Base-Backbone interact. energy: -0.475
local terms energy: -311.354882
where:
bonds (distance) C4'-P energy: -56.855
bonds (distance) P-C4' energy: -58.081
flat angles C4'-P-C4' energy: -73.675
flat angles P-C4'-P energy: -47.616
tors. eta vs tors. theta energy: -75.127
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -870.357266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.357266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.217255 (E_RNA)
where:
Base-Base interactions energy: -577.373
where: short stacking energy: -263.893
Base-Backbone interact. energy: -1.822
local terms energy: -292.022471
where:
bonds (distance) C4'-P energy: -50.722
bonds (distance) P-C4' energy: -66.779
flat angles C4'-P-C4' energy: -67.169
flat angles P-C4'-P energy: -34.140
tors. eta vs tors. theta energy: -73.214
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -815.562224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.562224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.334316 (E_RNA)
where:
Base-Base interactions energy: -564.955
where: short stacking energy: -265.108
Base-Backbone interact. energy: 0.537
local terms energy: -252.916305
where:
bonds (distance) C4'-P energy: -59.353
bonds (distance) P-C4' energy: -51.398
flat angles C4'-P-C4' energy: -58.752
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -59.937
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -732.262829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.262829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.005931 (E_RNA)
where:
Base-Base interactions energy: -477.792
where: short stacking energy: -208.751
Base-Backbone interact. energy: -0.981
local terms energy: -254.233005
where:
bonds (distance) C4'-P energy: -52.988
bonds (distance) P-C4' energy: -62.606
flat angles C4'-P-C4' energy: -58.963
flat angles P-C4'-P energy: -31.838
tors. eta vs tors. theta energy: -47.838
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -741.003067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.003067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.589084 (E_RNA)
where:
Base-Base interactions energy: -497.769
where: short stacking energy: -206.954
Base-Backbone interact. energy: 3.548
local terms energy: -247.368643
where:
bonds (distance) C4'-P energy: -51.727
bonds (distance) P-C4' energy: -56.993
flat angles C4'-P-C4' energy: -55.071
flat angles P-C4'-P energy: -35.236
tors. eta vs tors. theta energy: -48.341
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -693.686012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.686012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.663233 (E_RNA)
where:
Base-Base interactions energy: -450.837
where: short stacking energy: -191.350
Base-Backbone interact. energy: -1.765
local terms energy: -244.061721
where:
bonds (distance) C4'-P energy: -44.782
bonds (distance) P-C4' energy: -60.005
flat angles C4'-P-C4' energy: -63.675
flat angles P-C4'-P energy: -37.560
tors. eta vs tors. theta energy: -38.040
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: 10, replica: 1
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -626.125671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.125671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.835303 (E_RNA)
where:
Base-Base interactions energy: -429.756
where: short stacking energy: -188.022
Base-Backbone interact. energy: 0.401
local terms energy: -197.480762
where:
bonds (distance) C4'-P energy: -43.780
bonds (distance) P-C4' energy: -58.636
flat angles C4'-P-C4' energy: -57.064
flat angles P-C4'-P energy: -9.737
tors. eta vs tors. theta energy: -28.264
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1062.508107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.508107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.745087 (E_RNA)
where:
Base-Base interactions energy: -737.844
where: short stacking energy: -311.813
Base-Backbone interact. energy: -1.757
local terms energy: -323.143854
where:
bonds (distance) C4'-P energy: -65.401
bonds (distance) P-C4' energy: -58.027
flat angles C4'-P-C4' energy: -73.727
flat angles P-C4'-P energy: -48.911
tors. eta vs tors. theta energy: -77.078
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1091.668954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.668954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.915526 (E_RNA)
where:
Base-Base interactions energy: -779.451
where: short stacking energy: -306.190
Base-Backbone interact. energy: -2.948
local terms energy: -309.516164
where:
bonds (distance) C4'-P energy: -65.895
bonds (distance) P-C4' energy: -59.905
flat angles C4'-P-C4' energy: -69.252
flat angles P-C4'-P energy: -34.217
tors. eta vs tors. theta energy: -80.247
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1000.121667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.121667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.856145 (E_RNA)
where:
Base-Base interactions energy: -702.535
where: short stacking energy: -291.866
Base-Backbone interact. energy: -1.962
local terms energy: -299.358952
where:
bonds (distance) C4'-P energy: -59.505
bonds (distance) P-C4' energy: -56.278
flat angles C4'-P-C4' energy: -68.707
flat angles P-C4'-P energy: -42.368
tors. eta vs tors. theta energy: -72.500
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: 4, replica: 3
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -932.453408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.453408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.755193 (E_RNA)
where:
Base-Base interactions energy: -642.231
where: short stacking energy: -281.848
Base-Backbone interact. energy: -1.678
local terms energy: -288.846275
where:
bonds (distance) C4'-P energy: -57.625
bonds (distance) P-C4' energy: -62.606
flat angles C4'-P-C4' energy: -58.403
flat angles P-C4'-P energy: -40.869
tors. eta vs tors. theta energy: -69.343
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -894.802295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.802295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.299356 (E_RNA)
where:
Base-Base interactions energy: -602.077
where: short stacking energy: -269.144
Base-Backbone interact. energy: 1.519
local terms energy: -294.741369
where:
bonds (distance) C4'-P energy: -62.143
bonds (distance) P-C4' energy: -56.947
flat angles C4'-P-C4' energy: -63.197
flat angles P-C4'-P energy: -39.172
tors. eta vs tors. theta energy: -73.282
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -800.983468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.983468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.263440 (E_RNA)
where:
Base-Base interactions energy: -556.296
where: short stacking energy: -254.215
Base-Backbone interact. energy: -0.569
local terms energy: -244.397769
where:
bonds (distance) C4'-P energy: -49.414
bonds (distance) P-C4' energy: -45.268
flat angles C4'-P-C4' energy: -65.789
flat angles P-C4'-P energy: -34.493
tors. eta vs tors. theta energy: -49.434
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -778.076728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.076728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.574774 (E_RNA)
where:
Base-Base interactions energy: -535.475
where: short stacking energy: -228.355
Base-Backbone interact. energy: -1.090
local terms energy: -242.009431
where:
bonds (distance) C4'-P energy: -42.247
bonds (distance) P-C4' energy: -46.306
flat angles C4'-P-C4' energy: -57.385
flat angles P-C4'-P energy: -38.612
tors. eta vs tors. theta energy: -57.460
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -715.704675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.704675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.116673 (E_RNA)
where:
Base-Base interactions energy: -488.578
where: short stacking energy: -200.396
Base-Backbone interact. energy: -0.600
local terms energy: -226.938193
where:
bonds (distance) C4'-P energy: -40.978
bonds (distance) P-C4' energy: -53.008
flat angles C4'-P-C4' energy: -60.605
flat angles P-C4'-P energy: -44.006
tors. eta vs tors. theta energy: -28.340
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -672.761809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.761809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.259323 (E_RNA)
where:
Base-Base interactions energy: -472.074
where: short stacking energy: -195.781
Base-Backbone interact. energy: 2.838
local terms energy: -204.023372
where:
bonds (distance) C4'-P energy: -49.416
bonds (distance) P-C4' energy: -45.397
flat angles C4'-P-C4' energy: -52.759
flat angles P-C4'-P energy: -20.190
tors. eta vs tors. theta energy: -36.262
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -674.797982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.797982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.446872 (E_RNA)
where:
Base-Base interactions energy: -457.373
where: short stacking energy: -193.667
Base-Backbone interact. energy: 1.236
local terms energy: -219.309731
where:
bonds (distance) C4'-P energy: -51.569
bonds (distance) P-C4' energy: -57.942
flat angles C4'-P-C4' energy: -48.435
flat angles P-C4'-P energy: -26.527
tors. eta vs tors. theta energy: -34.837
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1068.966834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.966834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.071572 (E_RNA)
where:
Base-Base interactions energy: -755.766
where: short stacking energy: -314.430
Base-Backbone interact. energy: -0.665
local terms energy: -312.640211
where:
bonds (distance) C4'-P energy: -54.239
bonds (distance) P-C4' energy: -66.137
flat angles C4'-P-C4' energy: -68.034
flat angles P-C4'-P energy: -45.579
tors. eta vs tors. theta energy: -78.651
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1095.517488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.517488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.074518 (E_RNA)
where:
Base-Base interactions energy: -787.501
where: short stacking energy: -304.419
Base-Backbone interact. energy: -3.326
local terms energy: -305.247561
where:
bonds (distance) C4'-P energy: -48.274
bonds (distance) P-C4' energy: -66.832
flat angles C4'-P-C4' energy: -64.106
flat angles P-C4'-P energy: -46.261
tors. eta vs tors. theta energy: -79.775
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1033.854802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.854802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.670906 (E_RNA)
where:
Base-Base interactions energy: -713.615
where: short stacking energy: -292.322
Base-Backbone interact. energy: -3.233
local terms energy: -320.822683
where:
bonds (distance) C4'-P energy: -68.382
bonds (distance) P-C4' energy: -60.968
flat angles C4'-P-C4' energy: -67.105
flat angles P-C4'-P energy: -40.432
tors. eta vs tors. theta energy: -83.935
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: 3
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -918.235180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.235180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.518262 (E_RNA)
where:
Base-Base interactions energy: -638.696
where: short stacking energy: -282.531
Base-Backbone interact. energy: 0.010
local terms energy: -281.832655
where:
bonds (distance) C4'-P energy: -56.879
bonds (distance) P-C4' energy: -54.271
flat angles C4'-P-C4' energy: -57.742
flat angles P-C4'-P energy: -45.079
tors. eta vs tors. theta energy: -67.862
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -888.893408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.893408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.455564 (E_RNA)
where:
Base-Base interactions energy: -595.998
where: short stacking energy: -274.184
Base-Backbone interact. energy: 1.632
local terms energy: -295.088898
where:
bonds (distance) C4'-P energy: -63.541
bonds (distance) P-C4' energy: -57.886
flat angles C4'-P-C4' energy: -66.559
flat angles P-C4'-P energy: -41.193
tors. eta vs tors. theta energy: -65.910
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -804.100454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.100454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.763926 (E_RNA)
where:
Base-Base interactions energy: -518.794
where: short stacking energy: -201.833
Base-Backbone interact. energy: -1.604
local terms energy: -284.366519
where:
bonds (distance) C4'-P energy: -65.946
bonds (distance) P-C4' energy: -60.891
flat angles C4'-P-C4' energy: -55.595
flat angles P-C4'-P energy: -49.207
tors. eta vs tors. theta energy: -52.727
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -759.450001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.450001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.942479 (E_RNA)
where:
Base-Base interactions energy: -496.288
where: short stacking energy: -206.313
Base-Backbone interact. energy: -0.302
local terms energy: -263.352910
where:
bonds (distance) C4'-P energy: -41.687
bonds (distance) P-C4' energy: -61.083
flat angles C4'-P-C4' energy: -67.702
flat angles P-C4'-P energy: -45.065
tors. eta vs tors. theta energy: -47.816
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -720.788985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.788985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.314404 (E_RNA)
where:
Base-Base interactions energy: -471.236
where: short stacking energy: -210.085
Base-Backbone interact. energy: -0.650
local terms energy: -249.428415
where:
bonds (distance) C4'-P energy: -53.367
bonds (distance) P-C4' energy: -62.637
flat angles C4'-P-C4' energy: -58.815
flat angles P-C4'-P energy: -29.623
tors. eta vs tors. theta energy: -44.986
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -667.671649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.671649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.982864 (E_RNA)
where:
Base-Base interactions energy: -448.081
where: short stacking energy: -188.071
Base-Backbone interact. energy: -1.853
local terms energy: -218.048834
where:
bonds (distance) C4'-P energy: -54.526
bonds (distance) P-C4' energy: -61.512
flat angles C4'-P-C4' energy: -42.883
flat angles P-C4'-P energy: -33.097
tors. eta vs tors. theta energy: -26.031
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -657.422018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.422018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.063224 (E_RNA)
where:
Base-Base interactions energy: -435.520
where: short stacking energy: -186.262
Base-Backbone interact. energy: -0.024
local terms energy: -222.518824
where:
bonds (distance) C4'-P energy: -44.237
bonds (distance) P-C4' energy: -40.621
flat angles C4'-P-C4' energy: -57.964
flat angles P-C4'-P energy: -42.947
tors. eta vs tors. theta energy: -36.750
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1107.812109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.812109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.130484 (E_RNA)
where:
Base-Base interactions energy: -787.774
where: short stacking energy: -318.235
Base-Backbone interact. energy: -2.880
local terms energy: -317.476043
where:
bonds (distance) C4'-P energy: -60.655
bonds (distance) P-C4' energy: -62.355
flat angles C4'-P-C4' energy: -73.191
flat angles P-C4'-P energy: -40.573
tors. eta vs tors. theta energy: -80.703
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1053.275788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.275788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.875184 (E_RNA)
where:
Base-Base interactions energy: -716.495
where: short stacking energy: -308.375
Base-Backbone interact. energy: -0.516
local terms energy: -336.864300
where:
bonds (distance) C4'-P energy: -70.908
bonds (distance) P-C4' energy: -67.092
flat angles C4'-P-C4' energy: -70.532
flat angles P-C4'-P energy: -52.282
tors. eta vs tors. theta energy: -76.050
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1057.071317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.071317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.761276 (E_RNA)
where:
Base-Base interactions energy: -750.142
where: short stacking energy: -296.624
Base-Backbone interact. energy: -1.917
local terms energy: -308.701485
where:
bonds (distance) C4'-P energy: -61.118
bonds (distance) P-C4' energy: -65.490
flat angles C4'-P-C4' energy: -61.980
flat angles P-C4'-P energy: -37.463
tors. eta vs tors. theta energy: -82.651
Dist. restrs. and SS energy: 3.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -932.260958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.260958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.888308 (E_RNA)
where:
Base-Base interactions energy: -642.732
where: short stacking energy: -269.746
Base-Backbone interact. energy: -0.539
local terms energy: -289.616982
where:
bonds (distance) C4'-P energy: -59.921
bonds (distance) P-C4' energy: -64.151
flat angles C4'-P-C4' energy: -61.839
flat angles P-C4'-P energy: -33.879
tors. eta vs tors. theta energy: -69.827
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -871.017171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.017171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.469284 (E_RNA)
where:
Base-Base interactions energy: -571.327
where: short stacking energy: -270.188
Base-Backbone interact. energy: -0.112
local terms energy: -301.030413
where:
bonds (distance) C4'-P energy: -55.654
bonds (distance) P-C4' energy: -55.210
flat angles C4'-P-C4' energy: -73.338
flat angles P-C4'-P energy: -45.734
tors. eta vs tors. theta energy: -71.095
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -788.046437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.046437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.854898 (E_RNA)
where:
Base-Base interactions energy: -524.787
where: short stacking energy: -232.792
Base-Backbone interact. energy: -1.504
local terms energy: -262.563303
where:
bonds (distance) C4'-P energy: -62.419
bonds (distance) P-C4' energy: -60.317
flat angles C4'-P-C4' energy: -62.800
flat angles P-C4'-P energy: -35.538
tors. eta vs tors. theta energy: -41.489
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -739.534909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.534909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.977083 (E_RNA)
where:
Base-Base interactions energy: -488.824
where: short stacking energy: -214.583
Base-Backbone interact. energy: -0.419
local terms energy: -250.734169
where:
bonds (distance) C4'-P energy: -49.436
bonds (distance) P-C4' energy: -64.364
flat angles C4'-P-C4' energy: -60.047
flat angles P-C4'-P energy: -31.681
tors. eta vs tors. theta energy: -45.205
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -721.340598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.340598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.024390 (E_RNA)
where:
Base-Base interactions energy: -491.864
where: short stacking energy: -213.777
Base-Backbone interact. energy: -1.608
local terms energy: -228.552511
where:
bonds (distance) C4'-P energy: -59.013
bonds (distance) P-C4' energy: -64.378
flat angles C4'-P-C4' energy: -46.093
flat angles P-C4'-P energy: -29.478
tors. eta vs tors. theta energy: -29.591
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -707.327948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.327948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.464394 (E_RNA)
where:
Base-Base interactions energy: -498.480
where: short stacking energy: -203.620
Base-Backbone interact. energy: 0.974
local terms energy: -211.958439
where:
bonds (distance) C4'-P energy: -55.545
bonds (distance) P-C4' energy: -50.394
flat angles C4'-P-C4' energy: -61.914
flat angles P-C4'-P energy: -10.904
tors. eta vs tors. theta energy: -33.201
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -652.918784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.918784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.226065 (E_RNA)
where:
Base-Base interactions energy: -423.303
where: short stacking energy: -184.713
Base-Backbone interact. energy: 3.036
local terms energy: -233.958561
where:
bonds (distance) C4'-P energy: -58.990
bonds (distance) P-C4' energy: -53.548
flat angles C4'-P-C4' energy: -55.363
flat angles P-C4'-P energy: -36.426
tors. eta vs tors. theta energy: -29.631
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1128.128526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.128526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.454623 (E_RNA)
where:
Base-Base interactions energy: -806.858
where: short stacking energy: -311.508
Base-Backbone interact. energy: 0.322
local terms energy: -321.918889
where:
bonds (distance) C4'-P energy: -61.111
bonds (distance) P-C4' energy: -69.158
flat angles C4'-P-C4' energy: -70.561
flat angles P-C4'-P energy: -43.816
tors. eta vs tors. theta energy: -77.273
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1050.901505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.901505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.002933 (E_RNA)
where:
Base-Base interactions energy: -727.253
where: short stacking energy: -306.049
Base-Backbone interact. energy: -4.181
local terms energy: -321.569026
where:
bonds (distance) C4'-P energy: -66.008
bonds (distance) P-C4' energy: -63.376
flat angles C4'-P-C4' energy: -68.699
flat angles P-C4'-P energy: -41.384
tors. eta vs tors. theta energy: -82.102
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1010.651277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.651277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.182842 (E_RNA)
where:
Base-Base interactions energy: -702.078
where: short stacking energy: -294.210
Base-Backbone interact. energy: -2.293
local terms energy: -306.811760
where:
bonds (distance) C4'-P energy: -68.046
bonds (distance) P-C4' energy: -49.292
flat angles C4'-P-C4' energy: -60.902
flat angles P-C4'-P energy: -50.638
tors. eta vs tors. theta energy: -77.934
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -968.295475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.295475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.848630 (E_RNA)
where:
Base-Base interactions energy: -677.882
where: short stacking energy: -285.824
Base-Backbone interact. energy: 0.859
local terms energy: -294.824985
where:
bonds (distance) C4'-P energy: -60.892
bonds (distance) P-C4' energy: -62.688
flat angles C4'-P-C4' energy: -66.971
flat angles P-C4'-P energy: -34.439
tors. eta vs tors. theta energy: -69.835
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -844.889230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.889230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.512430 (E_RNA)
where:
Base-Base interactions energy: -563.267
where: short stacking energy: -250.582
Base-Backbone interact. energy: 0.784
local terms energy: -283.029266
where:
bonds (distance) C4'-P energy: -59.109
bonds (distance) P-C4' energy: -60.119
flat angles C4'-P-C4' energy: -59.088
flat angles P-C4'-P energy: -44.986
tors. eta vs tors. theta energy: -59.728
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -807.343980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.343980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.649656 (E_RNA)
where:
Base-Base interactions energy: -544.115
where: short stacking energy: -253.767
Base-Backbone interact. energy: -2.959
local terms energy: -260.575451
where:
bonds (distance) C4'-P energy: -48.269
bonds (distance) P-C4' energy: -57.213
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -37.535
tors. eta vs tors. theta energy: -52.574
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -736.608133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.608133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.690074 (E_RNA)
where:
Base-Base interactions energy: -487.703
where: short stacking energy: -218.215
Base-Backbone interact. energy: -1.814
local terms energy: -248.172346
where:
bonds (distance) C4'-P energy: -52.524
bonds (distance) P-C4' energy: -57.223
flat angles C4'-P-C4' energy: -57.181
flat angles P-C4'-P energy: -28.133
tors. eta vs tors. theta energy: -53.112
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -699.706504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.706504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.120320 (E_RNA)
where:
Base-Base interactions energy: -471.056
where: short stacking energy: -198.015
Base-Backbone interact. energy: 0.924
local terms energy: -229.988033
where:
bonds (distance) C4'-P energy: -46.608
bonds (distance) P-C4' energy: -48.987
flat angles C4'-P-C4' energy: -58.616
flat angles P-C4'-P energy: -43.394
tors. eta vs tors. theta energy: -32.383
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -745.569611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.569611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.499419 (E_RNA)
where:
Base-Base interactions energy: -497.126
where: short stacking energy: -223.321
Base-Backbone interact. energy: -2.454
local terms energy: -246.919394
where:
bonds (distance) C4'-P energy: -51.203
bonds (distance) P-C4' energy: -54.265
flat angles C4'-P-C4' energy: -57.492
flat angles P-C4'-P energy: -30.988
tors. eta vs tors. theta energy: -52.972
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -666.507840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.507840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.280820 (E_RNA)
where:
Base-Base interactions energy: -456.914
where: short stacking energy: -206.698
Base-Backbone interact. energy: 2.350
local terms energy: -212.717329
where:
bonds (distance) C4'-P energy: -48.294
bonds (distance) P-C4' energy: -55.701
flat angles C4'-P-C4' energy: -48.272
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -34.562
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1076.628918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.628918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.995017 (E_RNA)
where:
Base-Base interactions energy: -746.150
where: short stacking energy: -318.869
Base-Backbone interact. energy: -2.750
local terms energy: -328.094630
where:
bonds (distance) C4'-P energy: -65.940
bonds (distance) P-C4' energy: -62.093
flat angles C4'-P-C4' energy: -73.303
flat angles P-C4'-P energy: -46.619
tors. eta vs tors. theta energy: -80.140
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1012.861152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.861152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.629579 (E_RNA)
where:
Base-Base interactions energy: -708.923
where: short stacking energy: -276.215
Base-Backbone interact. energy: -0.597
local terms energy: -307.109512
where:
bonds (distance) C4'-P energy: -63.018
bonds (distance) P-C4' energy: -63.643
flat angles C4'-P-C4' energy: -62.354
flat angles P-C4'-P energy: -42.960
tors. eta vs tors. theta energy: -75.136
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: 258
Temperature: 1.000000
Total energy: -972.696086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.696086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.360137 (E_RNA)
where:
Base-Base interactions energy: -673.256
where: short stacking energy: -289.975
Base-Backbone interact. energy: 0.168
local terms energy: -303.272081
where:
bonds (distance) C4'-P energy: -61.264
bonds (distance) P-C4' energy: -66.444
flat angles C4'-P-C4' energy: -61.015
flat angles P-C4'-P energy: -43.873
tors. eta vs tors. theta energy: -70.676
Dist. restrs. and SS energy: 3.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -996.421964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.421964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.746695 (E_RNA)
where:
Base-Base interactions energy: -704.268
where: short stacking energy: -303.000
Base-Backbone interact. energy: -1.106
local terms energy: -291.373048
where:
bonds (distance) C4'-P energy: -57.767
bonds (distance) P-C4' energy: -58.749
flat angles C4'-P-C4' energy: -60.598
flat angles P-C4'-P energy: -36.682
tors. eta vs tors. theta energy: -77.577
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -862.299139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.299139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.827383 (E_RNA)
where:
Base-Base interactions energy: -581.321
where: short stacking energy: -257.896
Base-Backbone interact. energy: -1.480
local terms energy: -280.026971
where:
bonds (distance) C4'-P energy: -48.118
bonds (distance) P-C4' energy: -65.496
flat angles C4'-P-C4' energy: -64.167
flat angles P-C4'-P energy: -40.772
tors. eta vs tors. theta energy: -61.474
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -829.940504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.940504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.318891 (E_RNA)
where:
Base-Base interactions energy: -566.581
where: short stacking energy: -249.118
Base-Backbone interact. energy: -1.539
local terms energy: -262.198717
where:
bonds (distance) C4'-P energy: -51.157
bonds (distance) P-C4' energy: -61.781
flat angles C4'-P-C4' energy: -64.786
flat angles P-C4'-P energy: -31.867
tors. eta vs tors. theta energy: -52.607
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -749.972640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.972640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.778029 (E_RNA)
where:
Base-Base interactions energy: -512.171
where: short stacking energy: -220.045
Base-Backbone interact. energy: -1.139
local terms energy: -237.467291
where:
bonds (distance) C4'-P energy: -55.413
bonds (distance) P-C4' energy: -46.012
flat angles C4'-P-C4' energy: -63.316
flat angles P-C4'-P energy: -34.682
tors. eta vs tors. theta energy: -38.044
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -714.016747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.016747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.547377 (E_RNA)
where:
Base-Base interactions energy: -503.704
where: short stacking energy: -208.562
Base-Backbone interact. energy: 1.066
local terms energy: -211.909620
where:
bonds (distance) C4'-P energy: -38.701
bonds (distance) P-C4' energy: -57.031
flat angles C4'-P-C4' energy: -54.488
flat angles P-C4'-P energy: -29.415
tors. eta vs tors. theta energy: -32.274
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -715.571915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.571915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.324767 (E_RNA)
where:
Base-Base interactions energy: -484.027
where: short stacking energy: -186.894
Base-Backbone interact. energy: -0.524
local terms energy: -231.773636
where:
bonds (distance) C4'-P energy: -48.966
bonds (distance) P-C4' energy: -59.753
flat angles C4'-P-C4' energy: -55.433
flat angles P-C4'-P energy: -29.520
tors. eta vs tors. theta energy: -38.101
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -657.691910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.691910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.601912 (E_RNA)
where:
Base-Base interactions energy: -440.532
where: short stacking energy: -190.234
Base-Backbone interact. energy: 2.237
local terms energy: -220.306755
where:
bonds (distance) C4'-P energy: -57.979
bonds (distance) P-C4' energy: -41.873
flat angles C4'-P-C4' energy: -53.264
flat angles P-C4'-P energy: -32.910
tors. eta vs tors. theta energy: -34.281
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1091.193947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.193947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.851788 (E_RNA)
where:
Base-Base interactions energy: -759.712
where: short stacking energy: -323.242
Base-Backbone interact. energy: -4.242
local terms energy: -327.898006
where:
bonds (distance) C4'-P energy: -61.410
bonds (distance) P-C4' energy: -59.891
flat angles C4'-P-C4' energy: -76.449
flat angles P-C4'-P energy: -48.975
tors. eta vs tors. theta energy: -81.173
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1052.966127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.966127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.694521 (E_RNA)
where:
Base-Base interactions energy: -730.296
where: short stacking energy: -306.404
Base-Backbone interact. energy: -1.107
local terms energy: -325.291087
where:
bonds (distance) C4'-P energy: -66.228
bonds (distance) P-C4' energy: -58.882
flat angles C4'-P-C4' energy: -74.305
flat angles P-C4'-P energy: -46.887
tors. eta vs tors. theta energy: -78.989
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: 3, replica: 3
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1018.830916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.830916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.837121 (E_RNA)
where:
Base-Base interactions energy: -703.017
where: short stacking energy: -290.387
Base-Backbone interact. energy: -0.647
local terms energy: -317.173736
where:
bonds (distance) C4'-P energy: -63.449
bonds (distance) P-C4' energy: -62.775
flat angles C4'-P-C4' energy: -68.035
flat angles P-C4'-P energy: -47.437
tors. eta vs tors. theta energy: -75.478
Dist. restrs. and SS energy: 2.006 (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: 5
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -986.859513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.859513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.257935 (E_RNA)
where:
Base-Base interactions energy: -677.840
where: short stacking energy: -305.806
Base-Backbone interact. energy: -0.569
local terms energy: -308.849288
where:
bonds (distance) C4'-P energy: -54.814
bonds (distance) P-C4' energy: -59.882
flat angles C4'-P-C4' energy: -70.571
flat angles P-C4'-P energy: -42.205
tors. eta vs tors. theta energy: -81.377
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -881.247461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.247461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.663638 (E_RNA)
where:
Base-Base interactions energy: -593.366
where: short stacking energy: -260.023
Base-Backbone interact. energy: 5.286
local terms energy: -293.583258
where:
bonds (distance) C4'-P energy: -55.310
bonds (distance) P-C4' energy: -57.940
flat angles C4'-P-C4' energy: -66.001
flat angles P-C4'-P energy: -48.561
tors. eta vs tors. theta energy: -65.771
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -802.086874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.086874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.567391 (E_RNA)
where:
Base-Base interactions energy: -552.103
where: short stacking energy: -262.058
Base-Backbone interact. energy: 0.790
local terms energy: -251.253937
where:
bonds (distance) C4'-P energy: -57.089
bonds (distance) P-C4' energy: -43.411
flat angles C4'-P-C4' energy: -64.808
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -60.070
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -751.992837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.992837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.471748 (E_RNA)
where:
Base-Base interactions energy: -513.513
where: short stacking energy: -215.707
Base-Backbone interact. energy: 3.156
local terms energy: -242.115031
where:
bonds (distance) C4'-P energy: -50.539
bonds (distance) P-C4' energy: -51.022
flat angles C4'-P-C4' energy: -62.837
flat angles P-C4'-P energy: -36.150
tors. eta vs tors. theta energy: -41.568
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -729.776106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.776106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.498513 (E_RNA)
where:
Base-Base interactions energy: -499.171
where: short stacking energy: -227.918
Base-Backbone interact. energy: 6.439
local terms energy: -237.766817
where:
bonds (distance) C4'-P energy: -40.901
bonds (distance) P-C4' energy: -53.552
flat angles C4'-P-C4' energy: -61.742
flat angles P-C4'-P energy: -28.064
tors. eta vs tors. theta energy: -53.507
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -688.493214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.493214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.855025 (E_RNA)
where:
Base-Base interactions energy: -466.127
where: short stacking energy: -181.888
Base-Backbone interact. energy: -1.319
local terms energy: -221.409783
where:
bonds (distance) C4'-P energy: -48.518
bonds (distance) P-C4' energy: -50.504
flat angles C4'-P-C4' energy: -58.191
flat angles P-C4'-P energy: -36.802
tors. eta vs tors. theta energy: -27.395
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -648.065059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.065059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.798158 (E_RNA)
where:
Base-Base interactions energy: -436.791
where: short stacking energy: -184.468
Base-Backbone interact. energy: 0.193
local terms energy: -212.200152
where:
bonds (distance) C4'-P energy: -56.757
bonds (distance) P-C4' energy: -53.563
flat angles C4'-P-C4' energy: -30.983
flat angles P-C4'-P energy: -46.429
tors. eta vs tors. theta energy: -24.467
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1106.599232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.599232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.109370 (E_RNA)
where:
Base-Base interactions energy: -791.377
where: short stacking energy: -329.844
Base-Backbone interact. energy: -0.488
local terms energy: -315.244135
where:
bonds (distance) C4'-P energy: -52.952
bonds (distance) P-C4' energy: -60.087
flat angles C4'-P-C4' energy: -67.056
flat angles P-C4'-P energy: -50.900
tors. eta vs tors. theta energy: -84.250
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1053.276428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.276428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.528540 (E_RNA)
where:
Base-Base interactions energy: -732.326
where: short stacking energy: -299.713
Base-Backbone interact. energy: -1.845
local terms energy: -321.358180
where:
bonds (distance) C4'-P energy: -63.565
bonds (distance) P-C4' energy: -57.783
flat angles C4'-P-C4' energy: -68.008
flat angles P-C4'-P energy: -49.650
tors. eta vs tors. theta energy: -82.352
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: 3, replica: 5
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1003.036154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.036154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.292614 (E_RNA)
where:
Base-Base interactions energy: -698.835
where: short stacking energy: -294.672
Base-Backbone interact. energy: -0.762
local terms energy: -303.695351
where:
bonds (distance) C4'-P energy: -53.844
bonds (distance) P-C4' energy: -69.113
flat angles C4'-P-C4' energy: -69.315
flat angles P-C4'-P energy: -35.363
tors. eta vs tors. theta energy: -76.061
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -957.957488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.957488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.348950 (E_RNA)
where:
Base-Base interactions energy: -652.674
where: short stacking energy: -281.212
Base-Backbone interact. energy: 0.367
local terms energy: -306.042441
where:
bonds (distance) C4'-P energy: -56.213
bonds (distance) P-C4' energy: -65.244
flat angles C4'-P-C4' energy: -73.458
flat angles P-C4'-P energy: -40.776
tors. eta vs tors. theta energy: -70.351
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -841.789719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.789719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.598907 (E_RNA)
where:
Base-Base interactions energy: -568.648
where: short stacking energy: -243.235
Base-Backbone interact. energy: -4.370
local terms energy: -269.580204
where:
bonds (distance) C4'-P energy: -42.458
bonds (distance) P-C4' energy: -66.242
flat angles C4'-P-C4' energy: -59.506
flat angles P-C4'-P energy: -36.847
tors. eta vs tors. theta energy: -64.528
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -790.566989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.566989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.732310 (E_RNA)
where:
Base-Base interactions energy: -535.789
where: short stacking energy: -249.171
Base-Backbone interact. energy: 0.738
local terms energy: -255.680597
where:
bonds (distance) C4'-P energy: -57.300
bonds (distance) P-C4' energy: -60.295
flat angles C4'-P-C4' energy: -67.993
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -48.298
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -791.384898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.384898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.029130 (E_RNA)
where:
Base-Base interactions energy: -530.132
where: short stacking energy: -230.835
Base-Backbone interact. energy: -2.245
local terms energy: -259.652174
where:
bonds (distance) C4'-P energy: -50.660
bonds (distance) P-C4' energy: -56.367
flat angles C4'-P-C4' energy: -61.097
flat angles P-C4'-P energy: -43.257
tors. eta vs tors. theta energy: -48.270
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -757.445745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.445745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.869646 (E_RNA)
where:
Base-Base interactions energy: -502.973
where: short stacking energy: -198.295
Base-Backbone interact. energy: -0.877
local terms energy: -254.019715
where:
bonds (distance) C4'-P energy: -60.129
bonds (distance) P-C4' energy: -50.295
flat angles C4'-P-C4' energy: -66.827
flat angles P-C4'-P energy: -33.182
tors. eta vs tors. theta energy: -43.587
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -666.451652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.451652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.971471 (E_RNA)
where:
Base-Base interactions energy: -441.114
where: short stacking energy: -190.815
Base-Backbone interact. energy: -1.375
local terms energy: -224.481542
where:
bonds (distance) C4'-P energy: -52.539
bonds (distance) P-C4' energy: -55.488
flat angles C4'-P-C4' energy: -58.711
flat angles P-C4'-P energy: -28.930
tors. eta vs tors. theta energy: -28.814
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -658.973425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.973425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.558216 (E_RNA)
where:
Base-Base interactions energy: -431.558
where: short stacking energy: -174.680
Base-Backbone interact. energy: 3.867
local terms energy: -231.867286
where:
bonds (distance) C4'-P energy: -54.199
bonds (distance) P-C4' energy: -60.187
flat angles C4'-P-C4' energy: -65.766
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -25.269
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1104.635181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.635181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.926547 (E_RNA)
where:
Base-Base interactions energy: -776.886
where: short stacking energy: -329.810
Base-Backbone interact. energy: 0.451
local terms energy: -328.491292
where:
bonds (distance) C4'-P energy: -64.192
bonds (distance) P-C4' energy: -69.855
flat angles C4'-P-C4' energy: -69.348
flat angles P-C4'-P energy: -40.393
tors. eta vs tors. theta energy: -84.703
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1055.927502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.927502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.522488 (E_RNA)
where:
Base-Base interactions energy: -725.442
where: short stacking energy: -309.823
Base-Backbone interact. energy: -1.323
local terms energy: -329.757421
where:
bonds (distance) C4'-P energy: -64.137
bonds (distance) P-C4' energy: -72.724
flat angles C4'-P-C4' energy: -71.335
flat angles P-C4'-P energy: -42.743
tors. eta vs tors. theta energy: -78.818
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1025.375217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.375217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.749668 (E_RNA)
where:
Base-Base interactions energy: -706.319
where: short stacking energy: -293.598
Base-Backbone interact. energy: 0.687
local terms energy: -320.117519
where:
bonds (distance) C4'-P energy: -61.384
bonds (distance) P-C4' energy: -67.037
flat angles C4'-P-C4' energy: -71.412
flat angles P-C4'-P energy: -44.277
tors. eta vs tors. theta energy: -76.008
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -967.609587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.609587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.747622 (E_RNA)
where:
Base-Base interactions energy: -688.266
where: short stacking energy: -271.564
Base-Backbone interact. energy: -1.031
local terms energy: -278.450708
where:
bonds (distance) C4'-P energy: -49.997
bonds (distance) P-C4' energy: -49.589
flat angles C4'-P-C4' energy: -68.627
flat angles P-C4'-P energy: -43.180
tors. eta vs tors. theta energy: -67.058
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -870.246128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.246128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.639169 (E_RNA)
where:
Base-Base interactions energy: -619.500
where: short stacking energy: -258.683
Base-Backbone interact. energy: -0.683
local terms energy: -252.456026
where:
bonds (distance) C4'-P energy: -52.068
bonds (distance) P-C4' energy: -54.475
flat angles C4'-P-C4' energy: -56.977
flat angles P-C4'-P energy: -31.338
tors. eta vs tors. theta energy: -57.598
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -760.864765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.864765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.440451 (E_RNA)
where:
Base-Base interactions energy: -503.659
where: short stacking energy: -209.912
Base-Backbone interact. energy: -0.061
local terms energy: -257.720394
where:
bonds (distance) C4'-P energy: -52.604
bonds (distance) P-C4' energy: -74.273
flat angles C4'-P-C4' energy: -58.986
flat angles P-C4'-P energy: -28.937
tors. eta vs tors. theta energy: -42.921
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -751.287636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.287636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.055752 (E_RNA)
where:
Base-Base interactions energy: -503.270
where: short stacking energy: -214.244
Base-Backbone interact. energy: -0.722
local terms energy: -248.063670
where:
bonds (distance) C4'-P energy: -57.941
bonds (distance) P-C4' energy: -54.361
flat angles C4'-P-C4' energy: -57.798
flat angles P-C4'-P energy: -34.882
tors. eta vs tors. theta energy: -43.081
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -764.629416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.629416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.875179 (E_RNA)
where:
Base-Base interactions energy: -515.155
where: short stacking energy: -207.532
Base-Backbone interact. energy: -1.497
local terms energy: -248.224143
where:
bonds (distance) C4'-P energy: -54.354
bonds (distance) P-C4' energy: -53.671
flat angles C4'-P-C4' energy: -56.915
flat angles P-C4'-P energy: -38.606
tors. eta vs tors. theta energy: -44.678
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -678.598295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.598295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.798709 (E_RNA)
where:
Base-Base interactions energy: -475.135
where: short stacking energy: -212.131
Base-Backbone interact. energy: 4.926
local terms energy: -209.589124
where:
bonds (distance) C4'-P energy: -43.088
bonds (distance) P-C4' energy: -51.475
flat angles C4'-P-C4' energy: -52.184
flat angles P-C4'-P energy: -33.861
tors. eta vs tors. theta energy: -28.980
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: 10, replica: 4
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -662.556526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.556526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.136400 (E_RNA)
where:
Base-Base interactions energy: -449.428
where: short stacking energy: -186.301
Base-Backbone interact. energy: 3.192
local terms energy: -216.901136
where:
bonds (distance) C4'-P energy: -45.119
bonds (distance) P-C4' energy: -56.804
flat angles C4'-P-C4' energy: -58.881
flat angles P-C4'-P energy: -28.795
tors. eta vs tors. theta energy: -27.301
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1123.190656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.190656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.548064 (E_RNA)
where:
Base-Base interactions energy: -804.914
where: short stacking energy: -329.527
Base-Backbone interact. energy: -1.295
local terms energy: -317.338788
where:
bonds (distance) C4'-P energy: -57.084
bonds (distance) P-C4' energy: -60.615
flat angles C4'-P-C4' energy: -71.791
flat angles P-C4'-P energy: -39.440
tors. eta vs tors. theta energy: -88.409
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1017.932341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.932341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.101533 (E_RNA)
where:
Base-Base interactions energy: -707.387
where: short stacking energy: -288.505
Base-Backbone interact. energy: -2.766
local terms energy: -307.948392
where:
bonds (distance) C4'-P energy: -66.545
bonds (distance) P-C4' energy: -54.655
flat angles C4'-P-C4' energy: -72.898
flat angles P-C4'-P energy: -48.646
tors. eta vs tors. theta energy: -65.204
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1003.172798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.172798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.754958 (E_RNA)
where:
Base-Base interactions energy: -683.563
where: short stacking energy: -299.549
Base-Backbone interact. energy: -3.681
local terms energy: -316.511080
where:
bonds (distance) C4'-P energy: -62.026
bonds (distance) P-C4' energy: -61.814
flat angles C4'-P-C4' energy: -64.500
flat angles P-C4'-P energy: -52.118
tors. eta vs tors. theta energy: -76.053
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -929.152513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.152513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.640474 (E_RNA)
where:
Base-Base interactions energy: -642.108
where: short stacking energy: -265.158
Base-Backbone interact. energy: -1.371
local terms energy: -286.161668
where:
bonds (distance) C4'-P energy: -54.905
bonds (distance) P-C4' energy: -60.327
flat angles C4'-P-C4' energy: -59.746
flat angles P-C4'-P energy: -42.179
tors. eta vs tors. theta energy: -69.004
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -864.922555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.922555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.796583 (E_RNA)
where:
Base-Base interactions energy: -586.999
where: short stacking energy: -279.206
Base-Backbone interact. energy: 1.134
local terms energy: -279.931564
where:
bonds (distance) C4'-P energy: -58.638
bonds (distance) P-C4' energy: -58.203
flat angles C4'-P-C4' energy: -62.872
flat angles P-C4'-P energy: -34.128
tors. eta vs tors. theta energy: -66.091
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -816.607585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.607585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.302291 (E_RNA)
where:
Base-Base interactions energy: -542.602
where: short stacking energy: -233.808
Base-Backbone interact. energy: 0.476
local terms energy: -275.176304
where:
bonds (distance) C4'-P energy: -60.930
bonds (distance) P-C4' energy: -60.438
flat angles C4'-P-C4' energy: -52.185
flat angles P-C4'-P energy: -38.735
tors. eta vs tors. theta energy: -62.889
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -737.569467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.569467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.272126 (E_RNA)
where:
Base-Base interactions energy: -487.668
where: short stacking energy: -199.070
Base-Backbone interact. energy: 6.229
local terms energy: -256.832539
where:
bonds (distance) C4'-P energy: -61.671
bonds (distance) P-C4' energy: -63.822
flat angles C4'-P-C4' energy: -58.860
flat angles P-C4'-P energy: -33.405
tors. eta vs tors. theta energy: -39.074
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -703.594114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.594114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.905692 (E_RNA)
where:
Base-Base interactions energy: -493.704
where: short stacking energy: -212.821
Base-Backbone interact. energy: -0.402
local terms energy: -211.799733
where:
bonds (distance) C4'-P energy: -50.188
bonds (distance) P-C4' energy: -35.170
flat angles C4'-P-C4' energy: -54.266
flat angles P-C4'-P energy: -31.488
tors. eta vs tors. theta energy: -40.688
Dist. restrs. and SS energy: 2.312 (S_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: 262
Temperature: 1.300000
Total energy: -705.268935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.268935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.028060 (E_RNA)
where:
Base-Base interactions energy: -474.204
where: short stacking energy: -209.056
Base-Backbone interact. energy: -0.316
local terms energy: -231.508014
where:
bonds (distance) C4'-P energy: -53.896
bonds (distance) P-C4' energy: -59.134
flat angles C4'-P-C4' energy: -54.231
flat angles P-C4'-P energy: -32.252
tors. eta vs tors. theta energy: -31.996
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -649.015015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.015015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.825404 (E_RNA)
where:
Base-Base interactions energy: -439.474
where: short stacking energy: -165.623
Base-Backbone interact. energy: -0.986
local terms energy: -209.365571
where:
bonds (distance) C4'-P energy: -47.328
bonds (distance) P-C4' energy: -42.843
flat angles C4'-P-C4' energy: -58.523
flat angles P-C4'-P energy: -31.799
tors. eta vs tors. theta energy: -28.872
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: 1, replica: 6
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1114.778024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.778024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.125494 (E_RNA)
where:
Base-Base interactions energy: -792.311
where: short stacking energy: -326.427
Base-Backbone interact. energy: -2.773
local terms energy: -320.041095
where:
bonds (distance) C4'-P energy: -51.948
bonds (distance) P-C4' energy: -64.767
flat angles C4'-P-C4' energy: -75.563
flat angles P-C4'-P energy: -48.287
tors. eta vs tors. theta energy: -79.477
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1023.521677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.521677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.718753 (E_RNA)
where:
Base-Base interactions energy: -701.180
where: short stacking energy: -292.483
Base-Backbone interact. energy: -1.394
local terms energy: -321.144926
where:
bonds (distance) C4'-P energy: -65.334
bonds (distance) P-C4' energy: -66.543
flat angles C4'-P-C4' energy: -72.816
flat angles P-C4'-P energy: -43.223
tors. eta vs tors. theta energy: -73.229
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1013.312041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.312041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.822379 (E_RNA)
where:
Base-Base interactions energy: -698.122
where: short stacking energy: -291.064
Base-Backbone interact. energy: -2.191
local terms energy: -313.509266
where:
bonds (distance) C4'-P energy: -63.817
bonds (distance) P-C4' energy: -56.651
flat angles C4'-P-C4' energy: -69.555
flat angles P-C4'-P energy: -42.379
tors. eta vs tors. theta energy: -81.107
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -869.881706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.881706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.319772 (E_RNA)
where:
Base-Base interactions energy: -562.510
where: short stacking energy: -240.565
Base-Backbone interact. energy: 0.797
local terms energy: -308.606297
where:
bonds (distance) C4'-P energy: -68.337
bonds (distance) P-C4' energy: -64.106
flat angles C4'-P-C4' energy: -72.971
flat angles P-C4'-P energy: -41.880
tors. eta vs tors. theta energy: -61.311
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -916.951447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.951447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.692395 (E_RNA)
where:
Base-Base interactions energy: -627.449
where: short stacking energy: -268.459
Base-Backbone interact. energy: -2.139
local terms energy: -291.103802
where:
bonds (distance) C4'-P energy: -64.657
bonds (distance) P-C4' energy: -55.541
flat angles C4'-P-C4' energy: -69.235
flat angles P-C4'-P energy: -40.319
tors. eta vs tors. theta energy: -61.352
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: 6, replica: 1
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -796.724020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.724020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.425218 (E_RNA)
where:
Base-Base interactions energy: -544.002
where: short stacking energy: -227.635
Base-Backbone interact. energy: -1.096
local terms energy: -252.327784
where:
bonds (distance) C4'-P energy: -55.968
bonds (distance) P-C4' energy: -56.253
flat angles C4'-P-C4' energy: -54.696
flat angles P-C4'-P energy: -41.666
tors. eta vs tors. theta energy: -43.746
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -741.510365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.510365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.044296 (E_RNA)
where:
Base-Base interactions energy: -498.658
where: short stacking energy: -210.168
Base-Backbone interact. energy: 1.020
local terms energy: -244.405922
where:
bonds (distance) C4'-P energy: -53.232
bonds (distance) P-C4' energy: -61.075
flat angles C4'-P-C4' energy: -47.793
flat angles P-C4'-P energy: -37.585
tors. eta vs tors. theta energy: -44.722
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -699.809511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.809511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.430886 (E_RNA)
where:
Base-Base interactions energy: -464.701
where: short stacking energy: -199.938
Base-Backbone interact. energy: -0.930
local terms energy: -234.800061
where:
bonds (distance) C4'-P energy: -51.362
bonds (distance) P-C4' energy: -52.954
flat angles C4'-P-C4' energy: -54.864
flat angles P-C4'-P energy: -37.312
tors. eta vs tors. theta energy: -38.309
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -731.891556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.891556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.548720 (E_RNA)
where:
Base-Base interactions energy: -483.586
where: short stacking energy: -202.642
Base-Backbone interact. energy: -0.459
local terms energy: -248.504092
where:
bonds (distance) C4'-P energy: -44.508
bonds (distance) P-C4' energy: -59.586
flat angles C4'-P-C4' energy: -55.649
flat angles P-C4'-P energy: -45.121
tors. eta vs tors. theta energy: -43.640
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -683.533505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.533505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.971637 (E_RNA)
where:
Base-Base interactions energy: -449.184
where: short stacking energy: -204.679
Base-Backbone interact. energy: 0.820
local terms energy: -236.607863
where:
bonds (distance) C4'-P energy: -52.787
bonds (distance) P-C4' energy: -50.422
flat angles C4'-P-C4' energy: -63.569
flat angles P-C4'-P energy: -30.869
tors. eta vs tors. theta energy: -38.962
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1123.854944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.854944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.173119 (E_RNA)
where:
Base-Base interactions energy: -799.034
where: short stacking energy: -321.022
Base-Backbone interact. energy: 1.516
local terms energy: -326.655929
where:
bonds (distance) C4'-P energy: -62.309
bonds (distance) P-C4' energy: -66.215
flat angles C4'-P-C4' energy: -74.501
flat angles P-C4'-P energy: -35.304
tors. eta vs tors. theta energy: -88.327
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1007.843715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.218274 (E_RNA)
where:
Base-Base interactions energy: -694.141
where: short stacking energy: -307.090
Base-Backbone interact. energy: -2.543
local terms energy: -311.534307
where:
bonds (distance) C4'-P energy: -64.474
bonds (distance) P-C4' energy: -57.994
flat angles C4'-P-C4' energy: -64.416
flat angles P-C4'-P energy: -47.386
tors. eta vs tors. theta energy: -77.265
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1002.092788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.092788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.347267 (E_RNA)
where:
Base-Base interactions energy: -695.944
where: short stacking energy: -286.150
Base-Backbone interact. energy: -2.225
local terms energy: -304.177680
where:
bonds (distance) C4'-P energy: -65.345
bonds (distance) P-C4' energy: -66.147
flat angles C4'-P-C4' energy: -64.528
flat angles P-C4'-P energy: -37.989
tors. eta vs tors. theta energy: -70.169
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -873.205223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.205223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.650884 (E_RNA)
where:
Base-Base interactions energy: -587.199
where: short stacking energy: -268.001
Base-Backbone interact. energy: 0.211
local terms energy: -286.662626
where:
bonds (distance) C4'-P energy: -60.506
bonds (distance) P-C4' energy: -56.468
flat angles C4'-P-C4' energy: -72.992
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -73.621
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -903.711664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.711664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.912830 (E_RNA)
where:
Base-Base interactions energy: -633.363
where: short stacking energy: -276.062
Base-Backbone interact. energy: -2.351
local terms energy: -268.198448
where:
bonds (distance) C4'-P energy: -45.663
bonds (distance) P-C4' energy: -55.588
flat angles C4'-P-C4' energy: -56.992
flat angles P-C4'-P energy: -41.819
tors. eta vs tors. theta energy: -68.137
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -806.445016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.445016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.446593 (E_RNA)
where:
Base-Base interactions energy: -537.570
where: short stacking energy: -221.956
Base-Backbone interact. energy: -1.118
local terms energy: -268.758697
where:
bonds (distance) C4'-P energy: -56.737
bonds (distance) P-C4' energy: -65.020
flat angles C4'-P-C4' energy: -59.103
flat angles P-C4'-P energy: -41.258
tors. eta vs tors. theta energy: -46.641
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -770.723951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.723951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.433328 (E_RNA)
where:
Base-Base interactions energy: -525.014
where: short stacking energy: -217.693
Base-Backbone interact. energy: -1.412
local terms energy: -245.007468
where:
bonds (distance) C4'-P energy: -51.813
bonds (distance) P-C4' energy: -59.738
flat angles C4'-P-C4' energy: -57.988
flat angles P-C4'-P energy: -29.136
tors. eta vs tors. theta energy: -46.332
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -694.322914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.322914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.532665 (E_RNA)
where:
Base-Base interactions energy: -458.030
where: short stacking energy: -201.747
Base-Backbone interact. energy: -0.669
local terms energy: -236.833750
where:
bonds (distance) C4'-P energy: -61.874
bonds (distance) P-C4' energy: -58.159
flat angles C4'-P-C4' energy: -54.927
flat angles P-C4'-P energy: -29.956
tors. eta vs tors. theta energy: -31.918
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -690.975473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.975473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.509959 (E_RNA)
where:
Base-Base interactions energy: -466.779
where: short stacking energy: -196.928
Base-Backbone interact. energy: -1.588
local terms energy: -223.143060
where:
bonds (distance) C4'-P energy: -39.127
bonds (distance) P-C4' energy: -53.982
flat angles C4'-P-C4' energy: -58.739
flat angles P-C4'-P energy: -36.040
tors. eta vs tors. theta energy: -35.255
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -698.621660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.621660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.889824 (E_RNA)
where:
Base-Base interactions energy: -477.114
where: short stacking energy: -200.242
Base-Backbone interact. energy: -0.371
local terms energy: -222.404867
where:
bonds (distance) C4'-P energy: -41.442
bonds (distance) P-C4' energy: -46.891
flat angles C4'-P-C4' energy: -63.821
flat angles P-C4'-P energy: -25.689
tors. eta vs tors. theta energy: -44.562
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1116.808741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.808741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.285419 (E_RNA)
where:
Base-Base interactions energy: -780.003
where: short stacking energy: -320.483
Base-Backbone interact. energy: -0.535
local terms energy: -336.747376
where:
bonds (distance) C4'-P energy: -58.865
bonds (distance) P-C4' energy: -73.649
flat angles C4'-P-C4' energy: -79.137
flat angles P-C4'-P energy: -38.484
tors. eta vs tors. theta energy: -86.613
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1008.598116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.598116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.166257 (E_RNA)
where:
Base-Base interactions energy: -700.133
where: short stacking energy: -291.695
Base-Backbone interact. energy: -0.004
local terms energy: -309.029721
where:
bonds (distance) C4'-P energy: -67.063
bonds (distance) P-C4' energy: -55.655
flat angles C4'-P-C4' energy: -72.984
flat angles P-C4'-P energy: -37.900
tors. eta vs tors. theta energy: -75.428
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1005.163487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.163487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.820981 (E_RNA)
where:
Base-Base interactions energy: -697.542
where: short stacking energy: -300.598
Base-Backbone interact. energy: -0.907
local terms energy: -307.372015
where:
bonds (distance) C4'-P energy: -66.297
bonds (distance) P-C4' energy: -65.193
flat angles C4'-P-C4' energy: -61.026
flat angles P-C4'-P energy: -36.117
tors. eta vs tors. theta energy: -78.738
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -901.221931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.221931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.678517 (E_RNA)
where:
Base-Base interactions energy: -617.394
where: short stacking energy: -270.452
Base-Backbone interact. energy: 0.709
local terms energy: -284.993435
where:
bonds (distance) C4'-P energy: -57.095
bonds (distance) P-C4' energy: -58.333
flat angles C4'-P-C4' energy: -68.983
flat angles P-C4'-P energy: -46.371
tors. eta vs tors. theta energy: -54.211
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -854.818564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.818564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.365789 (E_RNA)
where:
Base-Base interactions energy: -575.616
where: short stacking energy: -257.182
Base-Backbone interact. energy: -1.905
local terms energy: -277.844773
where:
bonds (distance) C4'-P energy: -58.635
bonds (distance) P-C4' energy: -51.090
flat angles C4'-P-C4' energy: -70.959
flat angles P-C4'-P energy: -40.445
tors. eta vs tors. theta energy: -56.715
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -782.670367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.670367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.385748 (E_RNA)
where:
Base-Base interactions energy: -520.296
where: short stacking energy: -229.780
Base-Backbone interact. energy: -1.431
local terms energy: -261.659346
where:
bonds (distance) C4'-P energy: -62.692
bonds (distance) P-C4' energy: -64.946
flat angles C4'-P-C4' energy: -53.194
flat angles P-C4'-P energy: -30.099
tors. eta vs tors. theta energy: -50.729
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -753.530142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.530142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.245930 (E_RNA)
where:
Base-Base interactions energy: -510.576
where: short stacking energy: -229.001
Base-Backbone interact. energy: -1.837
local terms energy: -243.832986
where:
bonds (distance) C4'-P energy: -58.537
bonds (distance) P-C4' energy: -47.411
flat angles C4'-P-C4' energy: -52.523
flat angles P-C4'-P energy: -39.372
tors. eta vs tors. theta energy: -45.990
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -705.707749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.707749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.209073 (E_RNA)
where:
Base-Base interactions energy: -483.115
where: short stacking energy: -223.693
Base-Backbone interact. energy: 2.081
local terms energy: -225.174390
where:
bonds (distance) C4'-P energy: -55.788
bonds (distance) P-C4' energy: -57.062
flat angles C4'-P-C4' energy: -49.109
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -37.373
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -692.733846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.733846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.247919 (E_RNA)
where:
Base-Base interactions energy: -469.411
where: short stacking energy: -198.247
Base-Backbone interact. energy: -0.032
local terms energy: -223.804685
where:
bonds (distance) C4'-P energy: -50.287
bonds (distance) P-C4' energy: -52.676
flat angles C4'-P-C4' energy: -52.421
flat angles P-C4'-P energy: -33.573
tors. eta vs tors. theta energy: -34.847
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -698.891601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.891601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.677329 (E_RNA)
where:
Base-Base interactions energy: -484.602
where: short stacking energy: -212.121
Base-Backbone interact. energy: -2.729
local terms energy: -212.345882
where:
bonds (distance) C4'-P energy: -43.737
bonds (distance) P-C4' energy: -51.302
flat angles C4'-P-C4' energy: -44.923
flat angles P-C4'-P energy: -28.364
tors. eta vs tors. theta energy: -44.020
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1138.759474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.759474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.943843 (E_RNA)
where:
Base-Base interactions energy: -821.039
where: short stacking energy: -341.519
Base-Backbone interact. energy: -2.592
local terms energy: -315.313545
where:
bonds (distance) C4'-P energy: -66.932
bonds (distance) P-C4' energy: -64.975
flat angles C4'-P-C4' energy: -71.598
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -86.453
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1006.446076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.446076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.565510 (E_RNA)
where:
Base-Base interactions energy: -691.082
where: short stacking energy: -290.792
Base-Backbone interact. energy: 1.771
local terms energy: -317.254954
where:
bonds (distance) C4'-P energy: -56.609
bonds (distance) P-C4' energy: -70.010
flat angles C4'-P-C4' energy: -75.634
flat angles P-C4'-P energy: -41.644
tors. eta vs tors. theta energy: -73.358
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -997.483870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.483870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.033725 (E_RNA)
where:
Base-Base interactions energy: -689.891
where: short stacking energy: -291.192
Base-Backbone interact. energy: -2.098
local terms energy: -306.044302
where:
bonds (distance) C4'-P energy: -52.635
bonds (distance) P-C4' energy: -66.144
flat angles C4'-P-C4' energy: -74.269
flat angles P-C4'-P energy: -43.566
tors. eta vs tors. theta energy: -69.430
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -909.927544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.927544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.286109 (E_RNA)
where:
Base-Base interactions energy: -636.965
where: short stacking energy: -273.133
Base-Backbone interact. energy: 0.081
local terms energy: -273.401153
where:
bonds (distance) C4'-P energy: -45.487
bonds (distance) P-C4' energy: -63.781
flat angles C4'-P-C4' energy: -64.171
flat angles P-C4'-P energy: -40.180
tors. eta vs tors. theta energy: -59.782
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -871.093294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.093294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.877316 (E_RNA)
where:
Base-Base interactions energy: -583.425
where: short stacking energy: -251.616
Base-Backbone interact. energy: -2.558
local terms energy: -285.893958
where:
bonds (distance) C4'-P energy: -57.504
bonds (distance) P-C4' energy: -56.709
flat angles C4'-P-C4' energy: -61.430
flat angles P-C4'-P energy: -43.193
tors. eta vs tors. theta energy: -67.058
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -786.100513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.100513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.670259 (E_RNA)
where:
Base-Base interactions energy: -526.466
where: short stacking energy: -226.583
Base-Backbone interact. energy: -1.710
local terms energy: -258.494705
where:
bonds (distance) C4'-P energy: -61.655
bonds (distance) P-C4' energy: -51.710
flat angles C4'-P-C4' energy: -58.641
flat angles P-C4'-P energy: -38.087
tors. eta vs tors. theta energy: -48.401
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -766.135393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.135393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.658080 (E_RNA)
where:
Base-Base interactions energy: -516.158
where: short stacking energy: -215.633
Base-Backbone interact. energy: 0.261
local terms energy: -250.760725
where:
bonds (distance) C4'-P energy: -47.859
bonds (distance) P-C4' energy: -61.641
flat angles C4'-P-C4' energy: -61.724
flat angles P-C4'-P energy: -38.977
tors. eta vs tors. theta energy: -40.560
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -750.840382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.840382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.774306 (E_RNA)
where:
Base-Base interactions energy: -502.076
where: short stacking energy: -228.130
Base-Backbone interact. energy: -1.752
local terms energy: -247.946382
where:
bonds (distance) C4'-P energy: -49.946
bonds (distance) P-C4' energy: -55.279
flat angles C4'-P-C4' energy: -60.844
flat angles P-C4'-P energy: -36.389
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -688.368538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.368538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.945336 (E_RNA)
where:
Base-Base interactions energy: -467.614
where: short stacking energy: -204.745
Base-Backbone interact. energy: 0.066
local terms energy: -221.397252
where:
bonds (distance) C4'-P energy: -40.072
bonds (distance) P-C4' energy: -54.616
flat angles C4'-P-C4' energy: -47.161
flat angles P-C4'-P energy: -33.153
tors. eta vs tors. theta energy: -46.395
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -659.704314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.704314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.747479 (E_RNA)
where:
Base-Base interactions energy: -427.295
where: short stacking energy: -197.924
Base-Backbone interact. energy: 0.148
local terms energy: -233.600867
where:
bonds (distance) C4'-P energy: -59.288
bonds (distance) P-C4' energy: -48.358
flat angles C4'-P-C4' energy: -51.323
flat angles P-C4'-P energy: -36.703
tors. eta vs tors. theta energy: -37.930
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1131.578503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.578503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.010583 (E_RNA)
where:
Base-Base interactions energy: -792.908
where: short stacking energy: -312.239
Base-Backbone interact. energy: -1.726
local terms energy: -337.376307
where:
bonds (distance) C4'-P energy: -68.789
bonds (distance) P-C4' energy: -66.454
flat angles C4'-P-C4' energy: -75.254
flat angles P-C4'-P energy: -46.433
tors. eta vs tors. theta energy: -80.446
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1045.852769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.852769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.199377 (E_RNA)
where:
Base-Base interactions energy: -706.986
where: short stacking energy: -314.433
Base-Backbone interact. energy: -1.418
local terms energy: -337.795211
where:
bonds (distance) C4'-P energy: -62.167
bonds (distance) P-C4' energy: -63.971
flat angles C4'-P-C4' energy: -72.632
flat angles P-C4'-P energy: -57.318
tors. eta vs tors. theta energy: -81.707
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -992.406041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.406041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.726140 (E_RNA)
where:
Base-Base interactions energy: -679.590
where: short stacking energy: -283.894
Base-Backbone interact. energy: -2.860
local terms energy: -310.275808
where:
bonds (distance) C4'-P energy: -59.737
bonds (distance) P-C4' energy: -61.607
flat angles C4'-P-C4' energy: -74.129
flat angles P-C4'-P energy: -42.812
tors. eta vs tors. theta energy: -71.990
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -935.125324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.125324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.495881 (E_RNA)
where:
Base-Base interactions energy: -643.491
where: short stacking energy: -259.606
Base-Backbone interact. energy: -1.812
local terms energy: -290.192684
where:
bonds (distance) C4'-P energy: -58.492
bonds (distance) P-C4' energy: -59.461
flat angles C4'-P-C4' energy: -66.638
flat angles P-C4'-P energy: -43.955
tors. eta vs tors. theta energy: -61.646
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -876.399107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.399107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.205266 (E_RNA)
where:
Base-Base interactions energy: -588.487
where: short stacking energy: -262.372
Base-Backbone interact. energy: -1.745
local terms energy: -286.973022
where:
bonds (distance) C4'-P energy: -52.827
bonds (distance) P-C4' energy: -60.519
flat angles C4'-P-C4' energy: -64.248
flat angles P-C4'-P energy: -46.265
tors. eta vs tors. theta energy: -63.114
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -817.198881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.198881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.863231 (E_RNA)
where:
Base-Base interactions energy: -550.162
where: short stacking energy: -248.665
Base-Backbone interact. energy: -1.045
local terms energy: -266.655900
where:
bonds (distance) C4'-P energy: -57.188
bonds (distance) P-C4' energy: -58.397
flat angles C4'-P-C4' energy: -59.206
flat angles P-C4'-P energy: -30.550
tors. eta vs tors. theta energy: -61.315
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -761.797127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.797127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.495559 (E_RNA)
where:
Base-Base interactions energy: -508.409
where: short stacking energy: -237.772
Base-Backbone interact. energy: -1.230
local terms energy: -252.856905
where:
bonds (distance) C4'-P energy: -48.337
bonds (distance) P-C4' energy: -52.232
flat angles C4'-P-C4' energy: -62.361
flat angles P-C4'-P energy: -43.053
tors. eta vs tors. theta energy: -46.874
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -727.063460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.063460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.342362 (E_RNA)
where:
Base-Base interactions energy: -494.398
where: short stacking energy: -214.190
Base-Backbone interact. energy: 0.785
local terms energy: -233.729783
where:
bonds (distance) C4'-P energy: -45.893
bonds (distance) P-C4' energy: -68.211
flat angles C4'-P-C4' energy: -61.813
flat angles P-C4'-P energy: -21.928
tors. eta vs tors. theta energy: -35.885
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -688.329797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.329797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.992350 (E_RNA)
where:
Base-Base interactions energy: -451.980
where: short stacking energy: -186.183
Base-Backbone interact. energy: 1.810
local terms energy: -238.821532
where:
bonds (distance) C4'-P energy: -37.268
bonds (distance) P-C4' energy: -62.673
flat angles C4'-P-C4' energy: -57.649
flat angles P-C4'-P energy: -40.331
tors. eta vs tors. theta energy: -40.901
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -654.503341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.503341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.023589 (E_RNA)
where:
Base-Base interactions energy: -465.485
where: short stacking energy: -181.823
Base-Backbone interact. energy: -1.666
local terms energy: -187.872328
where:
bonds (distance) C4'-P energy: -45.733
bonds (distance) P-C4' energy: -51.933
flat angles C4'-P-C4' energy: -46.768
flat angles P-C4'-P energy: -13.120
tors. eta vs tors. theta energy: -30.318
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1120.495568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.495568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.123537 (E_RNA)
where:
Base-Base interactions energy: -797.629
where: short stacking energy: -323.978
Base-Backbone interact. energy: 3.917
local terms energy: -327.411370
where:
bonds (distance) C4'-P energy: -54.777
bonds (distance) P-C4' energy: -72.637
flat angles C4'-P-C4' energy: -79.516
flat angles P-C4'-P energy: -39.875
tors. eta vs tors. theta energy: -80.606
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1015.803433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.803433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.346155 (E_RNA)
where:
Base-Base interactions energy: -682.006
where: short stacking energy: -301.324
Base-Backbone interact. energy: -0.331
local terms energy: -334.009004
where:
bonds (distance) C4'-P energy: -61.138
bonds (distance) P-C4' energy: -68.969
flat angles C4'-P-C4' energy: -72.402
flat angles P-C4'-P energy: -47.466
tors. eta vs tors. theta energy: -84.033
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -997.167478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.167478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.467168 (E_RNA)
where:
Base-Base interactions energy: -700.123
where: short stacking energy: -299.227
Base-Backbone interact. energy: -2.372
local terms energy: -294.971807
where:
bonds (distance) C4'-P energy: -57.822
bonds (distance) P-C4' energy: -54.789
flat angles C4'-P-C4' energy: -59.627
flat angles P-C4'-P energy: -47.839
tors. eta vs tors. theta energy: -74.895
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -932.080004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.080004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.408578 (E_RNA)
where:
Base-Base interactions energy: -650.734
where: short stacking energy: -266.355
Base-Backbone interact. energy: 0.074
local terms energy: -284.748107
where:
bonds (distance) C4'-P energy: -50.814
bonds (distance) P-C4' energy: -58.163
flat angles C4'-P-C4' energy: -64.716
flat angles P-C4'-P energy: -45.181
tors. eta vs tors. theta energy: -65.874
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: 5, replica: 7
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -857.597122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.597122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.911890 (E_RNA)
where:
Base-Base interactions energy: -577.508
where: short stacking energy: -258.601
Base-Backbone interact. energy: -1.994
local terms energy: -278.409279
where:
bonds (distance) C4'-P energy: -65.728
bonds (distance) P-C4' energy: -61.074
flat angles C4'-P-C4' energy: -59.324
flat angles P-C4'-P energy: -32.857
tors. eta vs tors. theta energy: -59.426
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -820.647037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.647037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.259288 (E_RNA)
where:
Base-Base interactions energy: -554.465
where: short stacking energy: -240.853
Base-Backbone interact. energy: -1.676
local terms energy: -265.117844
where:
bonds (distance) C4'-P energy: -52.659
bonds (distance) P-C4' energy: -56.697
flat angles C4'-P-C4' energy: -62.472
flat angles P-C4'-P energy: -39.234
tors. eta vs tors. theta energy: -54.056
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -739.915435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.915435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.875394 (E_RNA)
where:
Base-Base interactions energy: -502.817
where: short stacking energy: -222.727
Base-Backbone interact. energy: -1.361
local terms energy: -236.696907
where:
bonds (distance) C4'-P energy: -41.156
bonds (distance) P-C4' energy: -50.249
flat angles C4'-P-C4' energy: -60.981
flat angles P-C4'-P energy: -35.565
tors. eta vs tors. theta energy: -48.745
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -758.877268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.877268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.317355 (E_RNA)
where:
Base-Base interactions energy: -517.709
where: short stacking energy: -208.937
Base-Backbone interact. energy: 2.155
local terms energy: -243.762974
where:
bonds (distance) C4'-P energy: -47.756
bonds (distance) P-C4' energy: -52.025
flat angles C4'-P-C4' energy: -49.902
flat angles P-C4'-P energy: -43.618
tors. eta vs tors. theta energy: -50.462
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -680.316943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.316943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.936821 (E_RNA)
where:
Base-Base interactions energy: -454.551
where: short stacking energy: -192.996
Base-Backbone interact. energy: 1.008
local terms energy: -227.394439
where:
bonds (distance) C4'-P energy: -53.541
bonds (distance) P-C4' energy: -55.499
flat angles C4'-P-C4' energy: -52.856
flat angles P-C4'-P energy: -31.148
tors. eta vs tors. theta energy: -34.349
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -694.525750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.525750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.044528 (E_RNA)
where:
Base-Base interactions energy: -454.724
where: short stacking energy: -188.787
Base-Backbone interact. energy: -0.494
local terms energy: -239.825580
where:
bonds (distance) C4'-P energy: -46.869
bonds (distance) P-C4' energy: -53.051
flat angles C4'-P-C4' energy: -64.364
flat angles P-C4'-P energy: -40.440
tors. eta vs tors. theta energy: -35.101
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1101.908654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.908654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.956208 (E_RNA)
where:
Base-Base interactions energy: -763.292
where: short stacking energy: -316.268
Base-Backbone interact. energy: -1.504
local terms energy: -338.160226
where:
bonds (distance) C4'-P energy: -63.344
bonds (distance) P-C4' energy: -69.055
flat angles C4'-P-C4' energy: -72.019
flat angles P-C4'-P energy: -48.949
tors. eta vs tors. theta energy: -84.793
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1069.072736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.072736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.741818 (E_RNA)
where:
Base-Base interactions energy: -723.236
where: short stacking energy: -325.970
Base-Backbone interact. energy: -0.358
local terms energy: -346.148569
where:
bonds (distance) C4'-P energy: -66.719
bonds (distance) P-C4' energy: -63.710
flat angles C4'-P-C4' energy: -75.409
flat angles P-C4'-P energy: -52.095
tors. eta vs tors. theta energy: -88.215
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -998.836716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.836716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.965057 (E_RNA)
where:
Base-Base interactions energy: -697.780
where: short stacking energy: -291.826
Base-Backbone interact. energy: 0.366
local terms energy: -301.550509
where:
bonds (distance) C4'-P energy: -62.621
bonds (distance) P-C4' energy: -57.110
flat angles C4'-P-C4' energy: -66.353
flat angles P-C4'-P energy: -43.619
tors. eta vs tors. theta energy: -71.847
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -902.758867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.758867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.879086 (E_RNA)
where:
Base-Base interactions energy: -610.301
where: short stacking energy: -262.337
Base-Backbone interact. energy: -1.789
local terms energy: -291.788371
where:
bonds (distance) C4'-P energy: -65.551
bonds (distance) P-C4' energy: -56.990
flat angles C4'-P-C4' energy: -66.925
flat angles P-C4'-P energy: -40.743
tors. eta vs tors. theta energy: -61.581
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -868.474046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.474046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.738893 (E_RNA)
where:
Base-Base interactions energy: -603.423
where: short stacking energy: -267.743
Base-Backbone interact. energy: 1.399
local terms energy: -266.715047
where:
bonds (distance) C4'-P energy: -57.660
bonds (distance) P-C4' energy: -59.249
flat angles C4'-P-C4' energy: -54.391
flat angles P-C4'-P energy: -38.340
tors. eta vs tors. theta energy: -57.076
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -727.718435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.718435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.949340 (E_RNA)
where:
Base-Base interactions energy: -492.320
where: short stacking energy: -210.986
Base-Backbone interact. energy: -1.261
local terms energy: -234.369239
where:
bonds (distance) C4'-P energy: -37.458
bonds (distance) P-C4' energy: -63.220
flat angles C4'-P-C4' energy: -59.299
flat angles P-C4'-P energy: -37.024
tors. eta vs tors. theta energy: -37.368
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -765.535784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.535784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.969912 (E_RNA)
where:
Base-Base interactions energy: -535.287
where: short stacking energy: -230.476
Base-Backbone interact. energy: -0.354
local terms energy: -230.328828
where:
bonds (distance) C4'-P energy: -53.571
bonds (distance) P-C4' energy: -55.252
flat angles C4'-P-C4' energy: -53.770
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -47.349
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -724.119324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.119324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.636777 (E_RNA)
where:
Base-Base interactions energy: -491.549
where: short stacking energy: -207.390
Base-Backbone interact. energy: -1.699
local terms energy: -231.389017
where:
bonds (distance) C4'-P energy: -56.214
bonds (distance) P-C4' energy: -46.474
flat angles C4'-P-C4' energy: -57.865
flat angles P-C4'-P energy: -36.047
tors. eta vs tors. theta energy: -34.789
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -685.327407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.327407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.390576 (E_RNA)
where:
Base-Base interactions energy: -469.021
where: short stacking energy: -195.445
Base-Backbone interact. energy: -1.723
local terms energy: -215.645700
where:
bonds (distance) C4'-P energy: -51.135
bonds (distance) P-C4' energy: -54.203
flat angles C4'-P-C4' energy: -46.811
flat angles P-C4'-P energy: -39.014
tors. eta vs tors. theta energy: -24.483
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -699.228839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.228839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.504084 (E_RNA)
where:
Base-Base interactions energy: -474.175
where: short stacking energy: -208.766
Base-Backbone interact. energy: -1.128
local terms energy: -225.200535
where:
bonds (distance) C4'-P energy: -43.512
bonds (distance) P-C4' energy: -55.251
flat angles C4'-P-C4' energy: -46.222
flat angles P-C4'-P energy: -33.566
tors. eta vs tors. theta energy: -46.650
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1099.146664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.146664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.343125 (E_RNA)
where:
Base-Base interactions energy: -777.024
where: short stacking energy: -324.501
Base-Backbone interact. energy: 2.055
local terms energy: -324.374739
where:
bonds (distance) C4'-P energy: -62.380
bonds (distance) P-C4' energy: -69.671
flat angles C4'-P-C4' energy: -74.644
flat angles P-C4'-P energy: -38.425
tors. eta vs tors. theta energy: -79.255
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1042.533811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.533811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.958517 (E_RNA)
where:
Base-Base interactions energy: -713.347
where: short stacking energy: -311.338
Base-Backbone interact. energy: 3.852
local terms energy: -333.463194
where:
bonds (distance) C4'-P energy: -65.658
bonds (distance) P-C4' energy: -68.126
flat angles C4'-P-C4' energy: -68.125
flat angles P-C4'-P energy: -46.428
tors. eta vs tors. theta energy: -85.127
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1020.148092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.148092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.620712 (E_RNA)
where:
Base-Base interactions energy: -710.167
where: short stacking energy: -298.758
Base-Backbone interact. energy: 0.081
local terms energy: -310.534517
where:
bonds (distance) C4'-P energy: -59.059
bonds (distance) P-C4' energy: -54.561
flat angles C4'-P-C4' energy: -74.787
flat angles P-C4'-P energy: -43.235
tors. eta vs tors. theta energy: -78.893
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -922.161712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.161712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.527526 (E_RNA)
where:
Base-Base interactions energy: -636.641
where: short stacking energy: -263.987
Base-Backbone interact. energy: -0.014
local terms energy: -285.872911
where:
bonds (distance) C4'-P energy: -61.063
bonds (distance) P-C4' energy: -68.346
flat angles C4'-P-C4' energy: -59.440
flat angles P-C4'-P energy: -28.974
tors. eta vs tors. theta energy: -68.051
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -888.789971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.789971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.143504 (E_RNA)
where:
Base-Base interactions energy: -610.567
where: short stacking energy: -260.661
Base-Backbone interact. energy: 2.676
local terms energy: -281.253332
where:
bonds (distance) C4'-P energy: -55.964
bonds (distance) P-C4' energy: -59.392
flat angles C4'-P-C4' energy: -63.890
flat angles P-C4'-P energy: -38.340
tors. eta vs tors. theta energy: -63.667
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -770.527873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.527873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.214102 (E_RNA)
where:
Base-Base interactions energy: -517.725
where: short stacking energy: -209.184
Base-Backbone interact. energy: -1.005
local terms energy: -252.483248
where:
bonds (distance) C4'-P energy: -48.669
bonds (distance) P-C4' energy: -55.105
flat angles C4'-P-C4' energy: -66.228
flat angles P-C4'-P energy: -32.529
tors. eta vs tors. theta energy: -49.952
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -769.160374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.160374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.364461 (E_RNA)
where:
Base-Base interactions energy: -507.555
where: short stacking energy: -207.892
Base-Backbone interact. energy: -1.240
local terms energy: -260.569073
where:
bonds (distance) C4'-P energy: -65.693
bonds (distance) P-C4' energy: -52.924
flat angles C4'-P-C4' energy: -62.939
flat angles P-C4'-P energy: -31.554
tors. eta vs tors. theta energy: -47.459
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -740.293487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.293487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.083536 (E_RNA)
where:
Base-Base interactions energy: -488.650
where: short stacking energy: -219.695
Base-Backbone interact. energy: -1.141
local terms energy: -251.292366
where:
bonds (distance) C4'-P energy: -55.240
bonds (distance) P-C4' energy: -60.021
flat angles C4'-P-C4' energy: -58.329
flat angles P-C4'-P energy: -29.048
tors. eta vs tors. theta energy: -48.654
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -722.697689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.697689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.599144 (E_RNA)
where:
Base-Base interactions energy: -508.728
where: short stacking energy: -228.356
Base-Backbone interact. energy: -1.550
local terms energy: -213.321290
where:
bonds (distance) C4'-P energy: -46.710
bonds (distance) P-C4' energy: -52.827
flat angles C4'-P-C4' energy: -39.463
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -50.087
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -693.160032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.160032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.418382 (E_RNA)
where:
Base-Base interactions energy: -463.500
where: short stacking energy: -208.338
Base-Backbone interact. energy: 2.599
local terms energy: -233.517370
where:
bonds (distance) C4'-P energy: -42.542
bonds (distance) P-C4' energy: -49.087
flat angles C4'-P-C4' energy: -61.228
flat angles P-C4'-P energy: -33.029
tors. eta vs tors. theta energy: -47.631
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1103.763562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.763562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.162930 (E_RNA)
where:
Base-Base interactions energy: -770.419
where: short stacking energy: -328.225
Base-Backbone interact. energy: -2.873
local terms energy: -330.871094
where:
bonds (distance) C4'-P energy: -61.480
bonds (distance) P-C4' energy: -68.797
flat angles C4'-P-C4' energy: -73.092
flat angles P-C4'-P energy: -48.599
tors. eta vs tors. theta energy: -78.903
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1061.195719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.195719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.704721 (E_RNA)
where:
Base-Base interactions energy: -739.857
where: short stacking energy: -321.550
Base-Backbone interact. energy: -0.150
local terms energy: -321.697406
where:
bonds (distance) C4'-P energy: -59.396
bonds (distance) P-C4' energy: -59.255
flat angles C4'-P-C4' energy: -66.341
flat angles P-C4'-P energy: -50.178
tors. eta vs tors. theta energy: -86.528
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -996.708037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.708037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.295860 (E_RNA)
where:
Base-Base interactions energy: -703.306
where: short stacking energy: -291.663
Base-Backbone interact. energy: -0.886
local terms energy: -293.103244
where:
bonds (distance) C4'-P energy: -53.077
bonds (distance) P-C4' energy: -63.442
flat angles C4'-P-C4' energy: -69.879
flat angles P-C4'-P energy: -40.230
tors. eta vs tors. theta energy: -66.475
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -952.288132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.288132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.873929 (E_RNA)
where:
Base-Base interactions energy: -643.408
where: short stacking energy: -272.570
Base-Backbone interact. energy: -1.715
local terms energy: -307.751507
where:
bonds (distance) C4'-P energy: -64.856
bonds (distance) P-C4' energy: -57.221
flat angles C4'-P-C4' energy: -69.139
flat angles P-C4'-P energy: -47.293
tors. eta vs tors. theta energy: -69.243
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -879.054783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.054783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.358183 (E_RNA)
where:
Base-Base interactions energy: -606.108
where: short stacking energy: -263.745
Base-Backbone interact. energy: -1.232
local terms energy: -272.017695
where:
bonds (distance) C4'-P energy: -55.939
bonds (distance) P-C4' energy: -58.729
flat angles C4'-P-C4' energy: -68.507
flat angles P-C4'-P energy: -31.596
tors. eta vs tors. theta energy: -57.246
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -776.067012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.067012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.806422 (E_RNA)
where:
Base-Base interactions energy: -519.328
where: short stacking energy: -220.398
Base-Backbone interact. energy: -0.195
local terms energy: -259.283714
where:
bonds (distance) C4'-P energy: -51.425
bonds (distance) P-C4' energy: -52.037
flat angles C4'-P-C4' energy: -62.150
flat angles P-C4'-P energy: -37.954
tors. eta vs tors. theta energy: -55.717
Dist. restrs. and SS energy: 2.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -755.396023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.396023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.559954 (E_RNA)
where:
Base-Base interactions energy: -486.923
where: short stacking energy: -205.609
Base-Backbone interact. energy: 0.478
local terms energy: -271.115108
where:
bonds (distance) C4'-P energy: -60.566
bonds (distance) P-C4' energy: -71.093
flat angles C4'-P-C4' energy: -60.444
flat angles P-C4'-P energy: -36.381
tors. eta vs tors. theta energy: -42.630
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -736.811746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.811746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.612940 (E_RNA)
where:
Base-Base interactions energy: -498.549
where: short stacking energy: -218.045
Base-Backbone interact. energy: 2.484
local terms energy: -241.547717
where:
bonds (distance) C4'-P energy: -42.487
bonds (distance) P-C4' energy: -56.482
flat angles C4'-P-C4' energy: -61.365
flat angles P-C4'-P energy: -39.113
tors. eta vs tors. theta energy: -42.101
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -663.740390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.740390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.212087 (E_RNA)
where:
Base-Base interactions energy: -447.338
where: short stacking energy: -177.539
Base-Backbone interact. energy: -1.407
local terms energy: -215.466472
where:
bonds (distance) C4'-P energy: -58.278
bonds (distance) P-C4' energy: -64.804
flat angles C4'-P-C4' energy: -37.244
flat angles P-C4'-P energy: -27.182
tors. eta vs tors. theta energy: -27.958
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -691.138837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.138837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.289763 (E_RNA)
where:
Base-Base interactions energy: -486.965
where: short stacking energy: -198.478
Base-Backbone interact. energy: -0.953
local terms energy: -204.371099
where:
bonds (distance) C4'-P energy: -53.621
bonds (distance) P-C4' energy: -49.364
flat angles C4'-P-C4' energy: -40.592
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -35.605
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1099.254389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.254389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.710998 (E_RNA)
where:
Base-Base interactions energy: -776.387
where: short stacking energy: -319.334
Base-Backbone interact. energy: -1.615
local terms energy: -321.709031
where:
bonds (distance) C4'-P energy: -63.808
bonds (distance) P-C4' energy: -69.334
flat angles C4'-P-C4' energy: -69.932
flat angles P-C4'-P energy: -39.619
tors. eta vs tors. theta energy: -79.016
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1052.152261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.152261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.325600 (E_RNA)
where:
Base-Base interactions energy: -735.111
where: short stacking energy: -305.533
Base-Backbone interact. energy: -1.796
local terms energy: -315.418774
where:
bonds (distance) C4'-P energy: -64.247
bonds (distance) P-C4' energy: -66.379
flat angles C4'-P-C4' energy: -61.716
flat angles P-C4'-P energy: -38.162
tors. eta vs tors. theta energy: -84.915
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1001.923628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.923628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.676277 (E_RNA)
where:
Base-Base interactions energy: -691.170
where: short stacking energy: -300.361
Base-Backbone interact. energy: -3.708
local terms energy: -307.798251
where:
bonds (distance) C4'-P energy: -48.256
bonds (distance) P-C4' energy: -67.052
flat angles C4'-P-C4' energy: -66.745
flat angles P-C4'-P energy: -47.794
tors. eta vs tors. theta energy: -77.952
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -960.989668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.989668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.385609 (E_RNA)
where:
Base-Base interactions energy: -663.761
where: short stacking energy: -301.303
Base-Backbone interact. energy: -2.827
local terms energy: -298.796967
where:
bonds (distance) C4'-P energy: -52.177
bonds (distance) P-C4' energy: -56.212
flat angles C4'-P-C4' energy: -68.303
flat angles P-C4'-P energy: -41.986
tors. eta vs tors. theta energy: -80.119
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -862.216969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.216969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.927523 (E_RNA)
where:
Base-Base interactions energy: -599.379
where: short stacking energy: -235.796
Base-Backbone interact. energy: -1.410
local terms energy: -262.138509
where:
bonds (distance) C4'-P energy: -54.493
bonds (distance) P-C4' energy: -58.647
flat angles C4'-P-C4' energy: -53.293
flat angles P-C4'-P energy: -36.620
tors. eta vs tors. theta energy: -59.086
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -809.369175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.369175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.966205 (E_RNA)
where:
Base-Base interactions energy: -545.027
where: short stacking energy: -243.001
Base-Backbone interact. energy: 0.855
local terms energy: -265.793980
where:
bonds (distance) C4'-P energy: -63.163
bonds (distance) P-C4' energy: -55.096
flat angles C4'-P-C4' energy: -61.567
flat angles P-C4'-P energy: -33.911
tors. eta vs tors. theta energy: -52.057
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -746.178865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.178865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.755135 (E_RNA)
where:
Base-Base interactions energy: -494.639
where: short stacking energy: -216.974
Base-Backbone interact. energy: -1.765
local terms energy: -250.350987
where:
bonds (distance) C4'-P energy: -52.618
bonds (distance) P-C4' energy: -67.601
flat angles C4'-P-C4' energy: -58.288
flat angles P-C4'-P energy: -30.760
tors. eta vs tors. theta energy: -41.084
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -711.821414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.821414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.303243 (E_RNA)
where:
Base-Base interactions energy: -471.463
where: short stacking energy: -215.576
Base-Backbone interact. energy: -1.239
local terms energy: -240.600997
where:
bonds (distance) C4'-P energy: -55.275
bonds (distance) P-C4' energy: -55.131
flat angles C4'-P-C4' energy: -60.459
flat angles P-C4'-P energy: -33.063
tors. eta vs tors. theta energy: -36.674
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -685.976966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.976966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.416067 (E_RNA)
where:
Base-Base interactions energy: -465.563
where: short stacking energy: -202.192
Base-Backbone interact. energy: -0.127
local terms energy: -221.726104
where:
bonds (distance) C4'-P energy: -43.232
bonds (distance) P-C4' energy: -52.622
flat angles C4'-P-C4' energy: -56.481
flat angles P-C4'-P energy: -36.085
tors. eta vs tors. theta energy: -33.306
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -659.706033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.706033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.052040 (E_RNA)
where:
Base-Base interactions energy: -461.477
where: short stacking energy: -192.056
Base-Backbone interact. energy: -0.971
local terms energy: -197.603651
where:
bonds (distance) C4'-P energy: -42.058
bonds (distance) P-C4' energy: -47.894
flat angles C4'-P-C4' energy: -46.886
flat angles P-C4'-P energy: -30.733
tors. eta vs tors. theta energy: -30.033
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1121.470724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.470724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.843359 (E_RNA)
where:
Base-Base interactions energy: -783.780
where: short stacking energy: -314.940
Base-Backbone interact. energy: 0.832
local terms energy: -338.895461
where:
bonds (distance) C4'-P energy: -64.525
bonds (distance) P-C4' energy: -76.833
flat angles C4'-P-C4' energy: -70.833
flat angles P-C4'-P energy: -51.673
tors. eta vs tors. theta energy: -75.032
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1048.867860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.867860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.060149 (E_RNA)
where:
Base-Base interactions energy: -727.515
where: short stacking energy: -291.343
Base-Backbone interact. energy: -1.583
local terms energy: -319.961854
where:
bonds (distance) C4'-P energy: -60.683
bonds (distance) P-C4' energy: -56.335
flat angles C4'-P-C4' energy: -72.078
flat angles P-C4'-P energy: -46.118
tors. eta vs tors. theta energy: -84.748
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -992.428660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.428660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.845660 (E_RNA)
where:
Base-Base interactions energy: -692.933
where: short stacking energy: -285.622
Base-Backbone interact. energy: -1.354
local terms energy: -298.558351
where:
bonds (distance) C4'-P energy: -66.075
bonds (distance) P-C4' energy: -59.362
flat angles C4'-P-C4' energy: -61.819
flat angles P-C4'-P energy: -39.647
tors. eta vs tors. theta energy: -71.655
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -978.836394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.836394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.673696 (E_RNA)
where:
Base-Base interactions energy: -690.551
where: short stacking energy: -292.884
Base-Backbone interact. energy: 0.021
local terms energy: -290.143669
where:
bonds (distance) C4'-P energy: -47.545
bonds (distance) P-C4' energy: -60.105
flat angles C4'-P-C4' energy: -68.294
flat angles P-C4'-P energy: -40.326
tors. eta vs tors. theta energy: -73.874
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -855.571134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.571134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.495694 (E_RNA)
where:
Base-Base interactions energy: -573.591
where: short stacking energy: -259.127
Base-Backbone interact. energy: -1.099
local terms energy: -281.805690
where:
bonds (distance) C4'-P energy: -56.815
bonds (distance) P-C4' energy: -67.625
flat angles C4'-P-C4' energy: -57.565
flat angles P-C4'-P energy: -35.388
tors. eta vs tors. theta energy: -64.413
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -826.541072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.541072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.065734 (E_RNA)
where:
Base-Base interactions energy: -567.669
where: short stacking energy: -251.453
Base-Backbone interact. energy: 0.464
local terms energy: -259.860848
where:
bonds (distance) C4'-P energy: -51.949
bonds (distance) P-C4' energy: -50.424
flat angles C4'-P-C4' energy: -62.363
flat angles P-C4'-P energy: -32.072
tors. eta vs tors. theta energy: -63.053
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -739.497366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.497366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.121108 (E_RNA)
where:
Base-Base interactions energy: -511.661
where: short stacking energy: -217.606
Base-Backbone interact. energy: -1.326
local terms energy: -227.133573
where:
bonds (distance) C4'-P energy: -42.508
bonds (distance) P-C4' energy: -62.836
flat angles C4'-P-C4' energy: -51.397
flat angles P-C4'-P energy: -31.298
tors. eta vs tors. theta energy: -39.095
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -721.176535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.176535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.681692 (E_RNA)
where:
Base-Base interactions energy: -489.011
where: short stacking energy: -230.132
Base-Backbone interact. energy: 4.895
local terms energy: -237.564931
where:
bonds (distance) C4'-P energy: -50.084
bonds (distance) P-C4' energy: -48.095
flat angles C4'-P-C4' energy: -50.704
flat angles P-C4'-P energy: -46.307
tors. eta vs tors. theta energy: -42.375
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -686.585843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.585843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.736541 (E_RNA)
where:
Base-Base interactions energy: -470.488
where: short stacking energy: -211.826
Base-Backbone interact. energy: -0.254
local terms energy: -216.995458
where:
bonds (distance) C4'-P energy: -40.511
bonds (distance) P-C4' energy: -46.898
flat angles C4'-P-C4' energy: -54.572
flat angles P-C4'-P energy: -45.646
tors. eta vs tors. theta energy: -29.368
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -646.099399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.099399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.110928 (E_RNA)
where:
Base-Base interactions energy: -425.603
where: short stacking energy: -178.965
Base-Backbone interact. energy: 7.646
local terms energy: -229.154183
where:
bonds (distance) C4'-P energy: -49.946
bonds (distance) P-C4' energy: -52.001
flat angles C4'-P-C4' energy: -57.456
flat angles P-C4'-P energy: -45.229
tors. eta vs tors. theta energy: -24.522
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: 1, replica: 6
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1117.238116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.238116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.629165 (E_RNA)
where:
Base-Base interactions energy: -795.336
where: short stacking energy: -341.395
Base-Backbone interact. energy: 0.325
local terms energy: -322.619061
where:
bonds (distance) C4'-P energy: -54.767
bonds (distance) P-C4' energy: -64.122
flat angles C4'-P-C4' energy: -74.888
flat angles P-C4'-P energy: -39.957
tors. eta vs tors. theta energy: -88.885
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1080.274647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.274647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.433942 (E_RNA)
where:
Base-Base interactions energy: -746.353
where: short stacking energy: -313.124
Base-Backbone interact. energy: -2.960
local terms energy: -331.121004
where:
bonds (distance) C4'-P energy: -65.037
bonds (distance) P-C4' energy: -65.751
flat angles C4'-P-C4' energy: -74.799
flat angles P-C4'-P energy: -44.286
tors. eta vs tors. theta energy: -81.247
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -976.106095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.055552 (E_RNA)
where:
Base-Base interactions energy: -667.862
where: short stacking energy: -288.399
Base-Backbone interact. energy: -1.562
local terms energy: -307.632133
where:
bonds (distance) C4'-P energy: -54.709
bonds (distance) P-C4' energy: -55.316
flat angles C4'-P-C4' energy: -73.532
flat angles P-C4'-P energy: -48.366
tors. eta vs tors. theta energy: -75.710
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -954.404792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.404792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.878991 (E_RNA)
where:
Base-Base interactions energy: -654.695
where: short stacking energy: -274.509
Base-Backbone interact. energy: -3.229
local terms energy: -296.955744
where:
bonds (distance) C4'-P energy: -49.681
bonds (distance) P-C4' energy: -64.337
flat angles C4'-P-C4' energy: -74.862
flat angles P-C4'-P energy: -48.061
tors. eta vs tors. theta energy: -60.014
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -850.061220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.061220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.548731 (E_RNA)
where:
Base-Base interactions energy: -557.056
where: short stacking energy: -251.357
Base-Backbone interact. energy: -0.981
local terms energy: -292.511715
where:
bonds (distance) C4'-P energy: -56.973
bonds (distance) P-C4' energy: -60.478
flat angles C4'-P-C4' energy: -67.970
flat angles P-C4'-P energy: -44.446
tors. eta vs tors. theta energy: -62.645
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -862.836407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.836407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.055463 (E_RNA)
where:
Base-Base interactions energy: -571.603
where: short stacking energy: -250.784
Base-Backbone interact. energy: -0.048
local terms energy: -291.403774
where:
bonds (distance) C4'-P energy: -67.647
bonds (distance) P-C4' energy: -48.597
flat angles C4'-P-C4' energy: -66.610
flat angles P-C4'-P energy: -39.792
tors. eta vs tors. theta energy: -68.757
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -730.882520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.882520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.043708 (E_RNA)
where:
Base-Base interactions energy: -501.867
where: short stacking energy: -220.068
Base-Backbone interact. energy: -2.553
local terms energy: -226.623321
where:
bonds (distance) C4'-P energy: -60.454
bonds (distance) P-C4' energy: -40.149
flat angles C4'-P-C4' energy: -49.958
flat angles P-C4'-P energy: -37.552
tors. eta vs tors. theta energy: -38.511
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -758.080159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.080159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.404413 (E_RNA)
where:
Base-Base interactions energy: -520.231
where: short stacking energy: -237.347
Base-Backbone interact. energy: -1.262
local terms energy: -236.911348
where:
bonds (distance) C4'-P energy: -52.248
bonds (distance) P-C4' energy: -52.048
flat angles C4'-P-C4' energy: -49.757
flat angles P-C4'-P energy: -39.220
tors. eta vs tors. theta energy: -43.638
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -680.640872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.640872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.060816 (E_RNA)
where:
Base-Base interactions energy: -486.710
where: short stacking energy: -226.345
Base-Backbone interact. energy: 0.069
local terms energy: -194.420108
where:
bonds (distance) C4'-P energy: -44.277
bonds (distance) P-C4' energy: -50.541
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -27.941
tors. eta vs tors. theta energy: -44.482
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -654.380391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.380391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.869896 (E_RNA)
where:
Base-Base interactions energy: -454.096
where: short stacking energy: -172.770
Base-Backbone interact. energy: -1.269
local terms energy: -201.504398
where:
bonds (distance) C4'-P energy: -48.384
bonds (distance) P-C4' energy: -48.038
flat angles C4'-P-C4' energy: -40.929
flat angles P-C4'-P energy: -37.960
tors. eta vs tors. theta energy: -26.193
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1101.627256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.627256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.044887 (E_RNA)
where:
Base-Base interactions energy: -777.337
where: short stacking energy: -315.832
Base-Backbone interact. energy: 1.030
local terms energy: -325.738348
where:
bonds (distance) C4'-P energy: -65.521
bonds (distance) P-C4' energy: -65.804
flat angles C4'-P-C4' energy: -73.801
flat angles P-C4'-P energy: -42.479
tors. eta vs tors. theta energy: -78.133
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1049.995458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.995458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.373061 (E_RNA)
where:
Base-Base interactions energy: -732.313
where: short stacking energy: -310.968
Base-Backbone interact. energy: -0.614
local terms energy: -317.446602
where:
bonds (distance) C4'-P energy: -57.167
bonds (distance) P-C4' energy: -69.732
flat angles C4'-P-C4' energy: -66.981
flat angles P-C4'-P energy: -44.663
tors. eta vs tors. theta energy: -78.904
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -986.054382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.054382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.474035 (E_RNA)
where:
Base-Base interactions energy: -679.950
where: short stacking energy: -287.605
Base-Backbone interact. energy: -1.086
local terms energy: -305.438457
where:
bonds (distance) C4'-P energy: -60.630
bonds (distance) P-C4' energy: -60.163
flat angles C4'-P-C4' energy: -63.054
flat angles P-C4'-P energy: -46.591
tors. eta vs tors. theta energy: -75.001
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -881.530362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.530362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.678531 (E_RNA)
where:
Base-Base interactions energy: -595.325
where: short stacking energy: -265.526
Base-Backbone interact. energy: -0.157
local terms energy: -286.196451
where:
bonds (distance) C4'-P energy: -58.624
bonds (distance) P-C4' energy: -51.001
flat angles C4'-P-C4' energy: -65.595
flat angles P-C4'-P energy: -49.502
tors. eta vs tors. theta energy: -61.475
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -905.930584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.930584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.452990 (E_RNA)
where:
Base-Base interactions energy: -638.469
where: short stacking energy: -266.609
Base-Backbone interact. energy: 2.800
local terms energy: -270.784193
where:
bonds (distance) C4'-P energy: -59.861
bonds (distance) P-C4' energy: -56.934
flat angles C4'-P-C4' energy: -50.330
flat angles P-C4'-P energy: -25.897
tors. eta vs tors. theta energy: -77.763
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -834.304616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.304616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.867602 (E_RNA)
where:
Base-Base interactions energy: -541.347
where: short stacking energy: -234.101
Base-Backbone interact. energy: 0.006
local terms energy: -293.525851
where:
bonds (distance) C4'-P energy: -71.861
bonds (distance) P-C4' energy: -56.994
flat angles C4'-P-C4' energy: -60.830
flat angles P-C4'-P energy: -39.969
tors. eta vs tors. theta energy: -63.871
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -752.701218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.701218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.954028 (E_RNA)
where:
Base-Base interactions energy: -508.152
where: short stacking energy: -260.447
Base-Backbone interact. energy: -1.318
local terms energy: -244.484110
where:
bonds (distance) C4'-P energy: -42.104
bonds (distance) P-C4' energy: -45.961
flat angles C4'-P-C4' energy: -61.659
flat angles P-C4'-P energy: -41.621
tors. eta vs tors. theta energy: -53.139
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -759.401160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.401160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.324589 (E_RNA)
where:
Base-Base interactions energy: -512.550
where: short stacking energy: -232.150
Base-Backbone interact. energy: 0.743
local terms energy: -248.517938
where:
bonds (distance) C4'-P energy: -56.516
bonds (distance) P-C4' energy: -50.446
flat angles C4'-P-C4' energy: -61.791
flat angles P-C4'-P energy: -32.871
tors. eta vs tors. theta energy: -46.894
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -696.394035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.394035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.387946 (E_RNA)
where:
Base-Base interactions energy: -475.635
where: short stacking energy: -195.646
Base-Backbone interact. energy: 0.903
local terms energy: -222.656189
where:
bonds (distance) C4'-P energy: -41.465
bonds (distance) P-C4' energy: -56.347
flat angles C4'-P-C4' energy: -46.072
flat angles P-C4'-P energy: -39.007
tors. eta vs tors. theta energy: -39.765
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -643.407567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.407567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.781313 (E_RNA)
where:
Base-Base interactions energy: -438.455
where: short stacking energy: -185.204
Base-Backbone interact. energy: 1.833
local terms energy: -207.159803
where:
bonds (distance) C4'-P energy: -50.599
bonds (distance) P-C4' energy: -47.510
flat angles C4'-P-C4' energy: -49.766
flat angles P-C4'-P energy: -38.479
tors. eta vs tors. theta energy: -20.806
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1088.380652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.380652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.621525 (E_RNA)
where:
Base-Base interactions energy: -766.185
where: short stacking energy: -323.439
Base-Backbone interact. energy: 0.917
local terms energy: -323.353769
where:
bonds (distance) C4'-P energy: -58.319
bonds (distance) P-C4' energy: -64.457
flat angles C4'-P-C4' energy: -66.311
flat angles P-C4'-P energy: -49.256
tors. eta vs tors. theta energy: -85.010
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1052.489238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.489238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.997676 (E_RNA)
where:
Base-Base interactions energy: -724.594
where: short stacking energy: -298.632
Base-Backbone interact. energy: 6.212
local terms energy: -334.615736
where:
bonds (distance) C4'-P energy: -71.928
bonds (distance) P-C4' energy: -66.185
flat angles C4'-P-C4' energy: -67.063
flat angles P-C4'-P energy: -45.978
tors. eta vs tors. theta energy: -83.462
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -987.157005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.157005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.295764 (E_RNA)
where:
Base-Base interactions energy: -676.168
where: short stacking energy: -286.731
Base-Backbone interact. energy: -1.339
local terms energy: -309.788946
where:
bonds (distance) C4'-P energy: -57.236
bonds (distance) P-C4' energy: -58.754
flat angles C4'-P-C4' energy: -71.403
flat angles P-C4'-P energy: -49.174
tors. eta vs tors. theta energy: -73.223
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -908.708708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.708708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.955778 (E_RNA)
where:
Base-Base interactions energy: -609.370
where: short stacking energy: -257.438
Base-Backbone interact. energy: -1.596
local terms energy: -297.989515
where:
bonds (distance) C4'-P energy: -61.652
bonds (distance) P-C4' energy: -61.769
flat angles C4'-P-C4' energy: -67.639
flat angles P-C4'-P energy: -34.196
tors. eta vs tors. theta energy: -72.733
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -934.461063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.461063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.068116 (E_RNA)
where:
Base-Base interactions energy: -656.957
where: short stacking energy: -267.808
Base-Backbone interact. energy: 0.382
local terms energy: -278.493811
where:
bonds (distance) C4'-P energy: -60.500
bonds (distance) P-C4' energy: -54.614
flat angles C4'-P-C4' energy: -62.619
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -75.863
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -812.431142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.431142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.255632 (E_RNA)
where:
Base-Base interactions energy: -536.968
where: short stacking energy: -233.005
Base-Backbone interact. energy: 3.424
local terms energy: -279.711784
where:
bonds (distance) C4'-P energy: -63.036
bonds (distance) P-C4' energy: -51.089
flat angles C4'-P-C4' energy: -64.164
flat angles P-C4'-P energy: -42.545
tors. eta vs tors. theta energy: -58.877
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -786.416539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.416539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.689790 (E_RNA)
where:
Base-Base interactions energy: -531.812
where: short stacking energy: -239.965
Base-Backbone interact. energy: -1.010
local terms energy: -253.867548
where:
bonds (distance) C4'-P energy: -55.384
bonds (distance) P-C4' energy: -61.273
flat angles C4'-P-C4' energy: -54.961
flat angles P-C4'-P energy: -30.223
tors. eta vs tors. theta energy: -52.027
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -726.302146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.302146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.876838 (E_RNA)
where:
Base-Base interactions energy: -472.174
where: short stacking energy: -214.913
Base-Backbone interact. energy: 0.405
local terms energy: -255.107608
where:
bonds (distance) C4'-P energy: -57.731
bonds (distance) P-C4' energy: -66.370
flat angles C4'-P-C4' energy: -60.880
flat angles P-C4'-P energy: -26.683
tors. eta vs tors. theta energy: -43.444
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -693.164530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.164530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.817199 (E_RNA)
where:
Base-Base interactions energy: -459.796
where: short stacking energy: -201.014
Base-Backbone interact. energy: -1.649
local terms energy: -232.372850
where:
bonds (distance) C4'-P energy: -54.679
bonds (distance) P-C4' energy: -44.454
flat angles C4'-P-C4' energy: -55.227
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -52.722
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -666.581520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.581520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.923450 (E_RNA)
where:
Base-Base interactions energy: -439.316
where: short stacking energy: -191.296
Base-Backbone interact. energy: -0.252
local terms energy: -230.355570
where:
bonds (distance) C4'-P energy: -39.469
bonds (distance) P-C4' energy: -56.694
flat angles C4'-P-C4' energy: -49.665
flat angles P-C4'-P energy: -36.306
tors. eta vs tors. theta energy: -48.221
Dist. restrs. and SS energy: 3.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1105.324194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.324194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.609584 (E_RNA)
where:
Base-Base interactions energy: -796.169
where: short stacking energy: -322.909
Base-Backbone interact. energy: -1.507
local terms energy: -307.933556
where:
bonds (distance) C4'-P energy: -57.038
bonds (distance) P-C4' energy: -63.643
flat angles C4'-P-C4' energy: -72.074
flat angles P-C4'-P energy: -36.448
tors. eta vs tors. theta energy: -78.731
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1023.096103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.096103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.533501 (E_RNA)
where:
Base-Base interactions energy: -692.649
where: short stacking energy: -302.467
Base-Backbone interact. energy: -1.255
local terms energy: -329.629692
where:
bonds (distance) C4'-P energy: -62.932
bonds (distance) P-C4' energy: -65.614
flat angles C4'-P-C4' energy: -72.531
flat angles P-C4'-P energy: -45.113
tors. eta vs tors. theta energy: -83.440
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1023.330061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.330061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.601748 (E_RNA)
where:
Base-Base interactions energy: -704.818
where: short stacking energy: -295.166
Base-Backbone interact. energy: -1.241
local terms energy: -317.543135
where:
bonds (distance) C4'-P energy: -64.765
bonds (distance) P-C4' energy: -60.500
flat angles C4'-P-C4' energy: -67.804
flat angles P-C4'-P energy: -47.461
tors. eta vs tors. theta energy: -77.013
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -965.169785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.169785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.192423 (E_RNA)
where:
Base-Base interactions energy: -666.610
where: short stacking energy: -280.535
Base-Backbone interact. energy: -0.759
local terms energy: -298.823316
where:
bonds (distance) C4'-P energy: -59.580
bonds (distance) P-C4' energy: -64.778
flat angles C4'-P-C4' energy: -67.782
flat angles P-C4'-P energy: -41.958
tors. eta vs tors. theta energy: -64.726
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -867.801917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.801917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.066274 (E_RNA)
where:
Base-Base interactions energy: -578.910
where: short stacking energy: -264.174
Base-Backbone interact. energy: -1.847
local terms energy: -287.308948
where:
bonds (distance) C4'-P energy: -49.334
bonds (distance) P-C4' energy: -59.216
flat angles C4'-P-C4' energy: -74.739
flat angles P-C4'-P energy: -39.961
tors. eta vs tors. theta energy: -64.058
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -808.541785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.541785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.405266 (E_RNA)
where:
Base-Base interactions energy: -543.434
where: short stacking energy: -214.391
Base-Backbone interact. energy: -0.663
local terms energy: -265.307772
where:
bonds (distance) C4'-P energy: -59.596
bonds (distance) P-C4' energy: -67.362
flat angles C4'-P-C4' energy: -47.444
flat angles P-C4'-P energy: -35.842
tors. eta vs tors. theta energy: -55.064
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -785.803093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.803093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.589396 (E_RNA)
where:
Base-Base interactions energy: -531.048
where: short stacking energy: -237.562
Base-Backbone interact. energy: -1.940
local terms energy: -253.601896
where:
bonds (distance) C4'-P energy: -49.906
bonds (distance) P-C4' energy: -47.044
flat angles C4'-P-C4' energy: -57.471
flat angles P-C4'-P energy: -42.236
tors. eta vs tors. theta energy: -56.946
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -718.704338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.704338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.980716 (E_RNA)
where:
Base-Base interactions energy: -475.247
where: short stacking energy: -203.646
Base-Backbone interact. energy: -1.356
local terms energy: -242.377427
where:
bonds (distance) C4'-P energy: -49.915
bonds (distance) P-C4' energy: -56.246
flat angles C4'-P-C4' energy: -60.323
flat angles P-C4'-P energy: -31.292
tors. eta vs tors. theta energy: -44.602
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -697.355072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.355072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.357956 (E_RNA)
where:
Base-Base interactions energy: -453.196
where: short stacking energy: -198.415
Base-Backbone interact. energy: -1.051
local terms energy: -244.110296
where:
bonds (distance) C4'-P energy: -64.553
bonds (distance) P-C4' energy: -58.270
flat angles C4'-P-C4' energy: -56.014
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -41.339
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -641.394895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.394895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.978129 (E_RNA)
where:
Base-Base interactions energy: -423.909
where: short stacking energy: -172.385
Base-Backbone interact. energy: -1.008
local terms energy: -217.060798
where:
bonds (distance) C4'-P energy: -42.191
bonds (distance) P-C4' energy: -58.301
flat angles C4'-P-C4' energy: -49.226
flat angles P-C4'-P energy: -42.088
tors. eta vs tors. theta energy: -25.254
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1106.797509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.797509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.275564 (E_RNA)
where:
Base-Base interactions energy: -781.550
where: short stacking energy: -309.730
Base-Backbone interact. energy: -2.510
local terms energy: -323.216101
where:
bonds (distance) C4'-P energy: -71.583
bonds (distance) P-C4' energy: -67.227
flat angles C4'-P-C4' energy: -67.392
flat angles P-C4'-P energy: -39.110
tors. eta vs tors. theta energy: -77.904
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1023.651985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.651985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.146503 (E_RNA)
where:
Base-Base interactions energy: -710.498
where: short stacking energy: -301.827
Base-Backbone interact. energy: -1.023
local terms energy: -312.625162
where:
bonds (distance) C4'-P energy: -56.310
bonds (distance) P-C4' energy: -71.093
flat angles C4'-P-C4' energy: -70.875
flat angles P-C4'-P energy: -42.788
tors. eta vs tors. theta energy: -71.559
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -976.020245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.020245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.363626 (E_RNA)
where:
Base-Base interactions energy: -683.757
where: short stacking energy: -267.959
Base-Backbone interact. energy: -0.967
local terms energy: -291.639101
where:
bonds (distance) C4'-P energy: -55.091
bonds (distance) P-C4' energy: -57.157
flat angles C4'-P-C4' energy: -71.641
flat angles P-C4'-P energy: -38.828
tors. eta vs tors. theta energy: -68.923
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -980.041910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.041910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.316443 (E_RNA)
where:
Base-Base interactions energy: -661.894
where: short stacking energy: -296.794
Base-Backbone interact. energy: -1.227
local terms energy: -317.194997
where:
bonds (distance) C4'-P energy: -55.046
bonds (distance) P-C4' energy: -62.978
flat angles C4'-P-C4' energy: -72.926
flat angles P-C4'-P energy: -45.542
tors. eta vs tors. theta energy: -80.703
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -833.564616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.564616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.200395 (E_RNA)
where:
Base-Base interactions energy: -553.801
where: short stacking energy: -244.602
Base-Backbone interact. energy: -1.734
local terms energy: -278.665343
where:
bonds (distance) C4'-P energy: -61.261
bonds (distance) P-C4' energy: -63.566
flat angles C4'-P-C4' energy: -62.810
flat angles P-C4'-P energy: -35.339
tors. eta vs tors. theta energy: -55.689
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -797.854073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.854073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.390626 (E_RNA)
where:
Base-Base interactions energy: -533.147
where: short stacking energy: -218.539
Base-Backbone interact. energy: -0.329
local terms energy: -264.915161
where:
bonds (distance) C4'-P energy: -56.268
bonds (distance) P-C4' energy: -57.288
flat angles C4'-P-C4' energy: -61.973
flat angles P-C4'-P energy: -44.501
tors. eta vs tors. theta energy: -44.886
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -713.886109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.886109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.382546 (E_RNA)
where:
Base-Base interactions energy: -476.855
where: short stacking energy: -212.177
Base-Backbone interact. energy: 0.115
local terms energy: -237.642084
where:
bonds (distance) C4'-P energy: -50.529
bonds (distance) P-C4' energy: -62.377
flat angles C4'-P-C4' energy: -47.080
flat angles P-C4'-P energy: -37.890
tors. eta vs tors. theta energy: -39.766
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -715.575889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.575889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.135952 (E_RNA)
where:
Base-Base interactions energy: -466.037
where: short stacking energy: -200.226
Base-Backbone interact. energy: -0.616
local terms energy: -249.482500
where:
bonds (distance) C4'-P energy: -52.347
bonds (distance) P-C4' energy: -58.964
flat angles C4'-P-C4' energy: -59.856
flat angles P-C4'-P energy: -40.165
tors. eta vs tors. theta energy: -38.151
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -665.831558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.831558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.850071 (E_RNA)
where:
Base-Base interactions energy: -455.550
where: short stacking energy: -195.056
Base-Backbone interact. energy: -0.152
local terms energy: -215.148492
where:
bonds (distance) C4'-P energy: -47.207
bonds (distance) P-C4' energy: -58.268
flat angles C4'-P-C4' energy: -50.220
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -36.145
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: 10, replica: 8
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -677.813085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.813085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.096592 (E_RNA)
where:
Base-Base interactions energy: -456.030
where: short stacking energy: -187.439
Base-Backbone interact. energy: -0.403
local terms energy: -223.663619
where:
bonds (distance) C4'-P energy: -55.659
bonds (distance) P-C4' energy: -61.456
flat angles C4'-P-C4' energy: -48.438
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -32.850
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1102.983833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.983833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.296029 (E_RNA)
where:
Base-Base interactions energy: -782.342
where: short stacking energy: -316.155
Base-Backbone interact. energy: -1.351
local terms energy: -319.602405
where:
bonds (distance) C4'-P energy: -61.370
bonds (distance) P-C4' energy: -72.008
flat angles C4'-P-C4' energy: -73.675
flat angles P-C4'-P energy: -40.498
tors. eta vs tors. theta energy: -72.052
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1015.482001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.482001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.109328 (E_RNA)
where:
Base-Base interactions energy: -685.518
where: short stacking energy: -293.610
Base-Backbone interact. energy: -1.824
local terms energy: -328.767426
where:
bonds (distance) C4'-P energy: -66.507
bonds (distance) P-C4' energy: -62.957
flat angles C4'-P-C4' energy: -67.277
flat angles P-C4'-P energy: -46.923
tors. eta vs tors. theta energy: -85.104
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -984.953799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.953799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.209282 (E_RNA)
where:
Base-Base interactions energy: -701.222
where: short stacking energy: -296.635
Base-Backbone interact. energy: 3.701
local terms energy: -287.688394
where:
bonds (distance) C4'-P energy: -54.389
bonds (distance) P-C4' energy: -67.542
flat angles C4'-P-C4' energy: -57.433
flat angles P-C4'-P energy: -42.720
tors. eta vs tors. theta energy: -65.604
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -969.496641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.496641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.434234 (E_RNA)
where:
Base-Base interactions energy: -661.809
where: short stacking energy: -280.094
Base-Backbone interact. energy: -0.893
local terms energy: -310.731865
where:
bonds (distance) C4'-P energy: -57.581
bonds (distance) P-C4' energy: -64.044
flat angles C4'-P-C4' energy: -62.228
flat angles P-C4'-P energy: -46.548
tors. eta vs tors. theta energy: -80.332
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: 279
Temperature: 1.100000
Total energy: -884.807371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.807371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.055104 (E_RNA)
where:
Base-Base interactions energy: -602.294
where: short stacking energy: -258.104
Base-Backbone interact. energy: -0.587
local terms energy: -283.174406
where:
bonds (distance) C4'-P energy: -52.654
bonds (distance) P-C4' energy: -50.803
flat angles C4'-P-C4' energy: -60.613
flat angles P-C4'-P energy: -45.170
tors. eta vs tors. theta energy: -73.933
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -780.066222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.066222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.877079 (E_RNA)
where:
Base-Base interactions energy: -502.753
where: short stacking energy: -209.404
Base-Backbone interact. energy: -3.148
local terms energy: -275.976466
where:
bonds (distance) C4'-P energy: -51.193
bonds (distance) P-C4' energy: -71.243
flat angles C4'-P-C4' energy: -67.652
flat angles P-C4'-P energy: -39.509
tors. eta vs tors. theta energy: -46.381
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -740.494151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.494151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.006473 (E_RNA)
where:
Base-Base interactions energy: -503.777
where: short stacking energy: -227.131
Base-Backbone interact. energy: 0.683
local terms energy: -240.912349
where:
bonds (distance) C4'-P energy: -57.106
bonds (distance) P-C4' energy: -47.322
flat angles C4'-P-C4' energy: -51.808
flat angles P-C4'-P energy: -37.387
tors. eta vs tors. theta energy: -47.290
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: 8, replica: 10
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -717.353508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.353508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.987662 (E_RNA)
where:
Base-Base interactions energy: -503.681
where: short stacking energy: -201.866
Base-Backbone interact. energy: -1.072
local terms energy: -213.233984
where:
bonds (distance) C4'-P energy: -51.539
bonds (distance) P-C4' energy: -56.846
flat angles C4'-P-C4' energy: -49.034
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -31.276
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -692.302786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.302786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.485640 (E_RNA)
where:
Base-Base interactions energy: -475.415
where: short stacking energy: -201.522
Base-Backbone interact. energy: -2.636
local terms energy: -217.434081
where:
bonds (distance) C4'-P energy: -35.208
bonds (distance) P-C4' energy: -51.150
flat angles C4'-P-C4' energy: -50.595
flat angles P-C4'-P energy: -40.091
tors. eta vs tors. theta energy: -40.390
Dist. restrs. and SS energy: 3.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -654.138727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.138727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.760253 (E_RNA)
where:
Base-Base interactions energy: -433.612
where: short stacking energy: -190.737
Base-Backbone interact. energy: -0.959
local terms energy: -221.189304
where:
bonds (distance) C4'-P energy: -57.012
bonds (distance) P-C4' energy: -56.379
flat angles C4'-P-C4' energy: -50.232
flat angles P-C4'-P energy: -28.298
tors. eta vs tors. theta energy: -29.268
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1118.368607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.368607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.716506 (E_RNA)
where:
Base-Base interactions energy: -799.321
where: short stacking energy: -335.166
Base-Backbone interact. energy: -2.065
local terms energy: -317.330691
where:
bonds (distance) C4'-P energy: -65.081
bonds (distance) P-C4' energy: -61.375
flat angles C4'-P-C4' energy: -70.579
flat angles P-C4'-P energy: -39.011
tors. eta vs tors. theta energy: -81.284
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1024.853289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.853289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.197398 (E_RNA)
where:
Base-Base interactions energy: -683.359
where: short stacking energy: -312.399
Base-Backbone interact. energy: -0.746
local terms energy: -341.091685
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -67.203
flat angles C4'-P-C4' energy: -71.543
flat angles P-C4'-P energy: -49.554
tors. eta vs tors. theta energy: -85.028
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1010.157640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.157640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.079537 (E_RNA)
where:
Base-Base interactions energy: -706.477
where: short stacking energy: -303.088
Base-Backbone interact. energy: -1.383
local terms energy: -304.219466
where:
bonds (distance) C4'-P energy: -52.392
bonds (distance) P-C4' energy: -56.784
flat angles C4'-P-C4' energy: -73.126
flat angles P-C4'-P energy: -44.201
tors. eta vs tors. theta energy: -77.717
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -965.832153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.832153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.324846 (E_RNA)
where:
Base-Base interactions energy: -698.042
where: short stacking energy: -275.855
Base-Backbone interact. energy: -1.935
local terms energy: -266.348533
where:
bonds (distance) C4'-P energy: -44.641
bonds (distance) P-C4' energy: -57.983
flat angles C4'-P-C4' energy: -61.698
flat angles P-C4'-P energy: -31.987
tors. eta vs tors. theta energy: -70.040
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -900.540673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.540673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.265975 (E_RNA)
where:
Base-Base interactions energy: -626.572
where: short stacking energy: -267.369
Base-Backbone interact. energy: -2.237
local terms energy: -272.457121
where:
bonds (distance) C4'-P energy: -60.819
bonds (distance) P-C4' energy: -52.183
flat angles C4'-P-C4' energy: -61.216
flat angles P-C4'-P energy: -32.145
tors. eta vs tors. theta energy: -66.094
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -784.787914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.787914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.881297 (E_RNA)
where:
Base-Base interactions energy: -500.274
where: short stacking energy: -227.283
Base-Backbone interact. energy: -0.718
local terms energy: -285.889345
where:
bonds (distance) C4'-P energy: -61.899
bonds (distance) P-C4' energy: -68.277
flat angles C4'-P-C4' energy: -62.118
flat angles P-C4'-P energy: -34.501
tors. eta vs tors. theta energy: -59.095
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -781.087342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.087342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.367790 (E_RNA)
where:
Base-Base interactions energy: -524.261
where: short stacking energy: -231.602
Base-Backbone interact. energy: -2.063
local terms energy: -255.043902
where:
bonds (distance) C4'-P energy: -52.014
bonds (distance) P-C4' energy: -65.100
flat angles C4'-P-C4' energy: -58.514
flat angles P-C4'-P energy: -28.125
tors. eta vs tors. theta energy: -51.290
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -712.983809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.024009 (E_RNA)
where:
Base-Base interactions energy: -470.750
where: short stacking energy: -197.696
Base-Backbone interact. energy: 0.362
local terms energy: -243.635913
where:
bonds (distance) C4'-P energy: -58.934
bonds (distance) P-C4' energy: -55.911
flat angles C4'-P-C4' energy: -57.720
flat angles P-C4'-P energy: -27.439
tors. eta vs tors. theta energy: -43.632
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -688.281037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.281037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.639600 (E_RNA)
where:
Base-Base interactions energy: -455.232
where: short stacking energy: -179.960
Base-Backbone interact. energy: -1.448
local terms energy: -231.959518
where:
bonds (distance) C4'-P energy: -57.086
bonds (distance) P-C4' energy: -53.067
flat angles C4'-P-C4' energy: -55.645
flat angles P-C4'-P energy: -34.815
tors. eta vs tors. theta energy: -31.346
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -638.459737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.459737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.615259 (E_RNA)
where:
Base-Base interactions energy: -432.205
where: short stacking energy: -194.009
Base-Backbone interact. energy: 2.029
local terms energy: -209.439517
where:
bonds (distance) C4'-P energy: -38.906
bonds (distance) P-C4' energy: -55.784
flat angles C4'-P-C4' energy: -59.861
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -33.533
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1118.183003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.183003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.494723 (E_RNA)
where:
Base-Base interactions energy: -791.263
where: short stacking energy: -333.107
Base-Backbone interact. energy: -0.714
local terms energy: -326.517273
where:
bonds (distance) C4'-P energy: -70.397
bonds (distance) P-C4' energy: -63.263
flat angles C4'-P-C4' energy: -73.081
flat angles P-C4'-P energy: -39.447
tors. eta vs tors. theta energy: -80.329
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -996.735228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.735228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.100101 (E_RNA)
where:
Base-Base interactions energy: -686.915
where: short stacking energy: -295.113
Base-Backbone interact. energy: 1.983
local terms energy: -312.168080
where:
bonds (distance) C4'-P energy: -64.373
bonds (distance) P-C4' energy: -56.120
flat angles C4'-P-C4' energy: -64.127
flat angles P-C4'-P energy: -49.818
tors. eta vs tors. theta energy: -77.731
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -994.120772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.120772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.057342 (E_RNA)
where:
Base-Base interactions energy: -708.231
where: short stacking energy: -292.055
Base-Backbone interact. energy: 2.125
local terms energy: -291.950769
where:
bonds (distance) C4'-P energy: -54.933
bonds (distance) P-C4' energy: -56.439
flat angles C4'-P-C4' energy: -66.638
flat angles P-C4'-P energy: -46.624
tors. eta vs tors. theta energy: -67.317
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: 4, replica: 5
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -972.195949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.195949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.617393 (E_RNA)
where:
Base-Base interactions energy: -659.359
where: short stacking energy: -285.088
Base-Backbone interact. energy: -1.753
local terms energy: -311.504926
where:
bonds (distance) C4'-P energy: -66.718
bonds (distance) P-C4' energy: -54.022
flat angles C4'-P-C4' energy: -73.094
flat angles P-C4'-P energy: -37.638
tors. eta vs tors. theta energy: -80.033
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -901.085936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.085936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.029940 (E_RNA)
where:
Base-Base interactions energy: -631.523
where: short stacking energy: -255.714
Base-Backbone interact. energy: 0.741
local terms energy: -274.248053
where:
bonds (distance) C4'-P energy: -56.089
bonds (distance) P-C4' energy: -56.098
flat angles C4'-P-C4' energy: -55.666
flat angles P-C4'-P energy: -40.520
tors. eta vs tors. theta energy: -65.874
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: 1
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -808.328701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.328701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.022950 (E_RNA)
where:
Base-Base interactions energy: -557.093
where: short stacking energy: -228.651
Base-Backbone interact. energy: 0.119
local terms energy: -254.049193
where:
bonds (distance) C4'-P energy: -60.256
bonds (distance) P-C4' energy: -62.348
flat angles C4'-P-C4' energy: -55.368
flat angles P-C4'-P energy: -27.317
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 2.694 (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: 281
Temperature: 1.200000
Total energy: -757.334891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.334891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.875065 (E_RNA)
where:
Base-Base interactions energy: -507.260
where: short stacking energy: -240.955
Base-Backbone interact. energy: -2.184
local terms energy: -248.431022
where:
bonds (distance) C4'-P energy: -41.789
bonds (distance) P-C4' energy: -52.142
flat angles C4'-P-C4' energy: -56.947
flat angles P-C4'-P energy: -50.488
tors. eta vs tors. theta energy: -47.065
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -719.425671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.425671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.073185 (E_RNA)
where:
Base-Base interactions energy: -489.981
where: short stacking energy: -210.086
Base-Backbone interact. energy: 0.160
local terms energy: -230.251483
where:
bonds (distance) C4'-P energy: -47.141
bonds (distance) P-C4' energy: -44.961
flat angles C4'-P-C4' energy: -61.929
flat angles P-C4'-P energy: -38.893
tors. eta vs tors. theta energy: -37.328
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -673.933581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.933581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.975087 (E_RNA)
where:
Base-Base interactions energy: -454.143
where: short stacking energy: -199.247
Base-Backbone interact. energy: -1.604
local terms energy: -219.228045
where:
bonds (distance) C4'-P energy: -49.813
bonds (distance) P-C4' energy: -52.292
flat angles C4'-P-C4' energy: -55.338
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -34.667
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -637.735100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.735100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.631395 (E_RNA)
where:
Base-Base interactions energy: -427.440
where: short stacking energy: -190.660
Base-Backbone interact. energy: 1.489
local terms energy: -213.680007
where:
bonds (distance) C4'-P energy: -50.555
bonds (distance) P-C4' energy: -60.320
flat angles C4'-P-C4' energy: -54.198
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -25.092
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1113.118212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.118212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.385211 (E_RNA)
where:
Base-Base interactions energy: -787.598
where: short stacking energy: -332.854
Base-Backbone interact. energy: -2.377
local terms energy: -323.410662
where:
bonds (distance) C4'-P energy: -63.522
bonds (distance) P-C4' energy: -57.255
flat angles C4'-P-C4' energy: -73.192
flat angles P-C4'-P energy: -46.822
tors. eta vs tors. theta energy: -82.619
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1012.154585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.154585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.403229 (E_RNA)
where:
Base-Base interactions energy: -700.499
where: short stacking energy: -294.195
Base-Backbone interact. energy: -0.994
local terms energy: -310.910215
where:
bonds (distance) C4'-P energy: -66.182
bonds (distance) P-C4' energy: -60.487
flat angles C4'-P-C4' energy: -63.379
flat angles P-C4'-P energy: -43.296
tors. eta vs tors. theta energy: -77.566
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1002.213916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.213916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.834174 (E_RNA)
where:
Base-Base interactions energy: -704.978
where: short stacking energy: -273.923
Base-Backbone interact. energy: 0.502
local terms energy: -301.357590
where:
bonds (distance) C4'-P energy: -61.132
bonds (distance) P-C4' energy: -66.418
flat angles C4'-P-C4' energy: -62.462
flat angles P-C4'-P energy: -39.119
tors. eta vs tors. theta energy: -72.227
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: 4, replica: 5
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -972.555996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.555996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.932466 (E_RNA)
where:
Base-Base interactions energy: -683.524
where: short stacking energy: -272.801
Base-Backbone interact. energy: -1.335
local terms energy: -288.072834
where:
bonds (distance) C4'-P energy: -50.231
bonds (distance) P-C4' energy: -60.288
flat angles C4'-P-C4' energy: -61.526
flat angles P-C4'-P energy: -41.623
tors. eta vs tors. theta energy: -74.404
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -815.588620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.588620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.627604 (E_RNA)
where:
Base-Base interactions energy: -531.281
where: short stacking energy: -236.490
Base-Backbone interact. energy: -0.463
local terms energy: -284.883490
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -71.746
flat angles C4'-P-C4' energy: -66.979
flat angles P-C4'-P energy: -38.318
tors. eta vs tors. theta energy: -45.793
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -850.648283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.648283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.222277 (E_RNA)
where:
Base-Base interactions energy: -582.662
where: short stacking energy: -241.113
Base-Backbone interact. energy: -1.668
local terms energy: -266.892638
where:
bonds (distance) C4'-P energy: -50.360
bonds (distance) P-C4' energy: -51.721
flat angles C4'-P-C4' energy: -71.087
flat angles P-C4'-P energy: -42.924
tors. eta vs tors. theta energy: -50.801
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -740.432019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.432019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.259739 (E_RNA)
where:
Base-Base interactions energy: -478.213
where: short stacking energy: -207.733
Base-Backbone interact. energy: 0.549
local terms energy: -263.595950
where:
bonds (distance) C4'-P energy: -56.322
bonds (distance) P-C4' energy: -50.991
flat angles C4'-P-C4' energy: -68.480
flat angles P-C4'-P energy: -45.330
tors. eta vs tors. theta energy: -42.474
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -731.864183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.864183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.149846 (E_RNA)
where:
Base-Base interactions energy: -502.832
where: short stacking energy: -211.841
Base-Backbone interact. energy: -1.874
local terms energy: -227.444294
where:
bonds (distance) C4'-P energy: -55.148
bonds (distance) P-C4' energy: -50.789
flat angles C4'-P-C4' energy: -56.384
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -46.924
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -710.103717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.103717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.356578 (E_RNA)
where:
Base-Base interactions energy: -484.139
where: short stacking energy: -210.148
Base-Backbone interact. energy: 7.105
local terms energy: -235.322343
where:
bonds (distance) C4'-P energy: -50.537
bonds (distance) P-C4' energy: -59.500
flat angles C4'-P-C4' energy: -48.915
flat angles P-C4'-P energy: -33.613
tors. eta vs tors. theta energy: -42.758
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -666.196604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.196604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.962340 (E_RNA)
where:
Base-Base interactions energy: -455.303
where: short stacking energy: -174.583
Base-Backbone interact. energy: -1.105
local terms energy: -210.554654
where:
bonds (distance) C4'-P energy: -41.556
bonds (distance) P-C4' energy: -53.808
flat angles C4'-P-C4' energy: -51.611
flat angles P-C4'-P energy: -30.528
tors. eta vs tors. theta energy: -33.050
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1105.443470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.443470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.888785 (E_RNA)
where:
Base-Base interactions energy: -767.729
where: short stacking energy: -314.468
Base-Backbone interact. energy: -1.091
local terms energy: -337.068934
where:
bonds (distance) C4'-P energy: -68.855
bonds (distance) P-C4' energy: -61.044
flat angles C4'-P-C4' energy: -81.263
flat angles P-C4'-P energy: -43.705
tors. eta vs tors. theta energy: -82.202
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1044.788455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.788455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.573754 (E_RNA)
where:
Base-Base interactions energy: -714.595
where: short stacking energy: -307.412
Base-Backbone interact. energy: 1.078
local terms energy: -333.056713
where:
bonds (distance) C4'-P energy: -60.876
bonds (distance) P-C4' energy: -65.420
flat angles C4'-P-C4' energy: -75.462
flat angles P-C4'-P energy: -46.605
tors. eta vs tors. theta energy: -84.693
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -988.923164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.923164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.235378 (E_RNA)
where:
Base-Base interactions energy: -682.696
where: short stacking energy: -294.543
Base-Backbone interact. energy: -2.826
local terms energy: -303.713784
where:
bonds (distance) C4'-P energy: -61.590
bonds (distance) P-C4' energy: -54.831
flat angles C4'-P-C4' energy: -63.330
flat angles P-C4'-P energy: -42.794
tors. eta vs tors. theta energy: -81.170
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -957.355706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.355706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.946626 (E_RNA)
where:
Base-Base interactions energy: -665.851
where: short stacking energy: -286.203
Base-Backbone interact. energy: -1.290
local terms energy: -290.805521
where:
bonds (distance) C4'-P energy: -54.602
bonds (distance) P-C4' energy: -62.999
flat angles C4'-P-C4' energy: -70.799
flat angles P-C4'-P energy: -35.156
tors. eta vs tors. theta energy: -67.250
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -814.419585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.419585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.703873 (E_RNA)
where:
Base-Base interactions energy: -550.722
where: short stacking energy: -236.647
Base-Backbone interact. energy: 2.606
local terms energy: -266.587971
where:
bonds (distance) C4'-P energy: -60.523
bonds (distance) P-C4' energy: -63.978
flat angles C4'-P-C4' energy: -57.181
flat angles P-C4'-P energy: -45.176
tors. eta vs tors. theta energy: -39.730
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -846.500767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.500767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.754262 (E_RNA)
where:
Base-Base interactions energy: -566.380
where: short stacking energy: -241.357
Base-Backbone interact. energy: -0.774
local terms energy: -279.600136
where:
bonds (distance) C4'-P energy: -52.268
bonds (distance) P-C4' energy: -61.938
flat angles C4'-P-C4' energy: -69.712
flat angles P-C4'-P energy: -37.313
tors. eta vs tors. theta energy: -58.369
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -762.427718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.427718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.819610 (E_RNA)
where:
Base-Base interactions energy: -513.076
where: short stacking energy: -230.155
Base-Backbone interact. energy: -0.538
local terms energy: -249.205765
where:
bonds (distance) C4'-P energy: -56.698
bonds (distance) P-C4' energy: -58.436
flat angles C4'-P-C4' energy: -48.809
flat angles P-C4'-P energy: -42.417
tors. eta vs tors. theta energy: -42.846
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -705.369756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.369756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.297097 (E_RNA)
where:
Base-Base interactions energy: -472.743
where: short stacking energy: -198.058
Base-Backbone interact. energy: -0.514
local terms energy: -233.039573
where:
bonds (distance) C4'-P energy: -52.169
bonds (distance) P-C4' energy: -52.443
flat angles C4'-P-C4' energy: -58.554
flat angles P-C4'-P energy: -33.774
tors. eta vs tors. theta energy: -36.100
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -698.107440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.107440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.322618 (E_RNA)
where:
Base-Base interactions energy: -473.543
where: short stacking energy: -223.799
Base-Backbone interact. energy: -0.601
local terms energy: -227.179119
where:
bonds (distance) C4'-P energy: -28.163
bonds (distance) P-C4' energy: -57.508
flat angles C4'-P-C4' energy: -62.754
flat angles P-C4'-P energy: -25.477
tors. eta vs tors. theta energy: -53.278
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: 10, replica: 10
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -648.341338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.341338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.926895 (E_RNA)
where:
Base-Base interactions energy: -447.112
where: short stacking energy: -184.350
Base-Backbone interact. energy: 1.110
local terms energy: -202.924593
where:
bonds (distance) C4'-P energy: -39.869
bonds (distance) P-C4' energy: -43.617
flat angles C4'-P-C4' energy: -57.269
flat angles P-C4'-P energy: -30.580
tors. eta vs tors. theta energy: -31.590
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1107.344489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.344489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.368702 (E_RNA)
where:
Base-Base interactions energy: -769.383
where: short stacking energy: -326.821
Base-Backbone interact. energy: -2.064
local terms energy: -336.921504
where:
bonds (distance) C4'-P energy: -65.398
bonds (distance) P-C4' energy: -65.727
flat angles C4'-P-C4' energy: -71.599
flat angles P-C4'-P energy: -50.609
tors. eta vs tors. theta energy: -83.588
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1014.755432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.755432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.324693 (E_RNA)
where:
Base-Base interactions energy: -705.959
where: short stacking energy: -283.654
Base-Backbone interact. energy: -0.880
local terms energy: -310.485177
where:
bonds (distance) C4'-P energy: -63.528
bonds (distance) P-C4' energy: -65.266
flat angles C4'-P-C4' energy: -64.650
flat angles P-C4'-P energy: -42.905
tors. eta vs tors. theta energy: -74.136
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -996.514495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.514495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.758791 (E_RNA)
where:
Base-Base interactions energy: -704.108
where: short stacking energy: -306.060
Base-Backbone interact. energy: -0.015
local terms energy: -292.635246
where:
bonds (distance) C4'-P energy: -53.641
bonds (distance) P-C4' energy: -52.210
flat angles C4'-P-C4' energy: -70.535
flat angles P-C4'-P energy: -40.788
tors. eta vs tors. theta energy: -75.462
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -962.529024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.529024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.790435 (E_RNA)
where:
Base-Base interactions energy: -670.119
where: short stacking energy: -293.143
Base-Backbone interact. energy: -1.354
local terms energy: -291.317735
where:
bonds (distance) C4'-P energy: -53.750
bonds (distance) P-C4' energy: -64.116
flat angles C4'-P-C4' energy: -70.146
flat angles P-C4'-P energy: -28.617
tors. eta vs tors. theta energy: -74.689
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -864.934047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.934047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.325599 (E_RNA)
where:
Base-Base interactions energy: -591.829
where: short stacking energy: -258.723
Base-Backbone interact. energy: 0.613
local terms energy: -276.110439
where:
bonds (distance) C4'-P energy: -57.566
bonds (distance) P-C4' energy: -63.713
flat angles C4'-P-C4' energy: -62.830
flat angles P-C4'-P energy: -38.579
tors. eta vs tors. theta energy: -53.423
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: 6, replica: 2
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -843.883907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.883907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.199911 (E_RNA)
where:
Base-Base interactions energy: -554.282
where: short stacking energy: -233.523
Base-Backbone interact. energy: -1.581
local terms energy: -290.337556
where:
bonds (distance) C4'-P energy: -61.223
bonds (distance) P-C4' energy: -67.391
flat angles C4'-P-C4' energy: -62.701
flat angles P-C4'-P energy: -38.980
tors. eta vs tors. theta energy: -60.042
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -742.460183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.460183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.164836 (E_RNA)
where:
Base-Base interactions energy: -491.853
where: short stacking energy: -224.709
Base-Backbone interact. energy: -0.090
local terms energy: -251.221761
where:
bonds (distance) C4'-P energy: -47.817
bonds (distance) P-C4' energy: -54.896
flat angles C4'-P-C4' energy: -62.246
flat angles P-C4'-P energy: -34.907
tors. eta vs tors. theta energy: -51.356
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -694.648216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.648216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.231224 (E_RNA)
where:
Base-Base interactions energy: -464.287
where: short stacking energy: -201.993
Base-Backbone interact. energy: -1.435
local terms energy: -229.508839
where:
bonds (distance) C4'-P energy: -55.058
bonds (distance) P-C4' energy: -57.479
flat angles C4'-P-C4' energy: -62.996
flat angles P-C4'-P energy: -16.442
tors. eta vs tors. theta energy: -37.534
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -680.522827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.522827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.727705 (E_RNA)
where:
Base-Base interactions energy: -456.367
where: short stacking energy: -202.515
Base-Backbone interact. energy: 7.317
local terms energy: -231.678033
where:
bonds (distance) C4'-P energy: -58.195
bonds (distance) P-C4' energy: -60.444
flat angles C4'-P-C4' energy: -47.143
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -46.673
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -654.721328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.721328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.266797 (E_RNA)
where:
Base-Base interactions energy: -427.923
where: short stacking energy: -181.291
Base-Backbone interact. energy: -0.088
local terms energy: -227.256415
where:
bonds (distance) C4'-P energy: -56.574
bonds (distance) P-C4' energy: -55.926
flat angles C4'-P-C4' energy: -43.995
flat angles P-C4'-P energy: -36.390
tors. eta vs tors. theta energy: -34.371
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1114.709995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.709995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.843356 (E_RNA)
where:
Base-Base interactions energy: -790.761
where: short stacking energy: -314.051
Base-Backbone interact. energy: -0.526
local terms energy: -323.556698
where:
bonds (distance) C4'-P energy: -68.712
bonds (distance) P-C4' energy: -57.322
flat angles C4'-P-C4' energy: -68.232
flat angles P-C4'-P energy: -47.154
tors. eta vs tors. theta energy: -82.137
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1037.798910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.798910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.023773 (E_RNA)
where:
Base-Base interactions energy: -715.357
where: short stacking energy: -301.957
Base-Backbone interact. energy: -0.731
local terms energy: -321.935847
where:
bonds (distance) C4'-P energy: -64.681
bonds (distance) P-C4' energy: -64.784
flat angles C4'-P-C4' energy: -63.555
flat angles P-C4'-P energy: -47.998
tors. eta vs tors. theta energy: -80.919
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -999.469820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.469820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.736500 (E_RNA)
where:
Base-Base interactions energy: -706.838
where: short stacking energy: -291.599
Base-Backbone interact. energy: 4.609
local terms energy: -297.507570
where:
bonds (distance) C4'-P energy: -64.687
bonds (distance) P-C4' energy: -58.021
flat angles C4'-P-C4' energy: -65.629
flat angles P-C4'-P energy: -27.840
tors. eta vs tors. theta energy: -81.331
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -966.461891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.461891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.233736 (E_RNA)
where:
Base-Base interactions energy: -680.678
where: short stacking energy: -282.142
Base-Backbone interact. energy: -0.251
local terms energy: -286.304579
where:
bonds (distance) C4'-P energy: -47.493
bonds (distance) P-C4' energy: -60.053
flat angles C4'-P-C4' energy: -73.098
flat angles P-C4'-P energy: -36.255
tors. eta vs tors. theta energy: -69.406
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -824.939193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.939193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.817922 (E_RNA)
where:
Base-Base interactions energy: -569.797
where: short stacking energy: -242.301
Base-Backbone interact. energy: 0.536
local terms energy: -256.557265
where:
bonds (distance) C4'-P energy: -53.781
bonds (distance) P-C4' energy: -60.002
flat angles C4'-P-C4' energy: -67.360
flat angles P-C4'-P energy: -32.342
tors. eta vs tors. theta energy: -43.072
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -843.277406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.277406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.848135 (E_RNA)
where:
Base-Base interactions energy: -552.558
where: short stacking energy: -238.998
Base-Backbone interact. energy: -0.290
local terms energy: -290.999547
where:
bonds (distance) C4'-P energy: -63.222
bonds (distance) P-C4' energy: -65.655
flat angles C4'-P-C4' energy: -63.085
flat angles P-C4'-P energy: -45.653
tors. eta vs tors. theta energy: -53.385
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -791.461131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.461131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.151828 (E_RNA)
where:
Base-Base interactions energy: -542.085
where: short stacking energy: -232.796
Base-Backbone interact. energy: -1.770
local terms energy: -248.296964
where:
bonds (distance) C4'-P energy: -56.603
bonds (distance) P-C4' energy: -59.295
flat angles C4'-P-C4' energy: -45.264
flat angles P-C4'-P energy: -35.196
tors. eta vs tors. theta energy: -51.940
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: 8, replica: 10
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -682.771824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.771824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.446351 (E_RNA)
where:
Base-Base interactions energy: -467.509
where: short stacking energy: -217.419
Base-Backbone interact. energy: -0.881
local terms energy: -215.055694
where:
bonds (distance) C4'-P energy: -28.524
bonds (distance) P-C4' energy: -50.206
flat angles C4'-P-C4' energy: -45.930
flat angles P-C4'-P energy: -42.076
tors. eta vs tors. theta energy: -48.319
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -674.934551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.934551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.426510 (E_RNA)
where:
Base-Base interactions energy: -456.966
where: short stacking energy: -183.923
Base-Backbone interact. energy: 1.462
local terms energy: -219.921979
where:
bonds (distance) C4'-P energy: -54.024
bonds (distance) P-C4' energy: -54.931
flat angles C4'-P-C4' energy: -50.926
flat angles P-C4'-P energy: -35.815
tors. eta vs tors. theta energy: -24.225
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -692.256576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.256576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.234130 (E_RNA)
where:
Base-Base interactions energy: -482.559
where: short stacking energy: -199.809
Base-Backbone interact. energy: -0.237
local terms energy: -210.438220
where:
bonds (distance) C4'-P energy: -52.526
bonds (distance) P-C4' energy: -52.117
flat angles C4'-P-C4' energy: -53.212
flat angles P-C4'-P energy: -27.214
tors. eta vs tors. theta energy: -25.369
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1099.775148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.775148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.235068 (E_RNA)
where:
Base-Base interactions energy: -773.044
where: short stacking energy: -313.361
Base-Backbone interact. energy: -2.556
local terms energy: -324.634957
where:
bonds (distance) C4'-P energy: -59.107
bonds (distance) P-C4' energy: -65.563
flat angles C4'-P-C4' energy: -76.224
flat angles P-C4'-P energy: -41.796
tors. eta vs tors. theta energy: -81.944
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1038.190121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.190121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.794341 (E_RNA)
where:
Base-Base interactions energy: -723.240
where: short stacking energy: -324.212
Base-Backbone interact. energy: 0.018
local terms energy: -315.572805
where:
bonds (distance) C4'-P energy: -57.755
bonds (distance) P-C4' energy: -66.459
flat angles C4'-P-C4' energy: -61.765
flat angles P-C4'-P energy: -45.127
tors. eta vs tors. theta energy: -84.467
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -987.551121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.551121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.051481 (E_RNA)
where:
Base-Base interactions energy: -678.045
where: short stacking energy: -280.217
Base-Backbone interact. energy: -2.593
local terms energy: -307.413457
where:
bonds (distance) C4'-P energy: -68.805
bonds (distance) P-C4' energy: -70.706
flat angles C4'-P-C4' energy: -61.009
flat angles P-C4'-P energy: -38.542
tors. eta vs tors. theta energy: -68.352
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -953.118419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.118419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.098421 (E_RNA)
where:
Base-Base interactions energy: -657.491
where: short stacking energy: -271.206
Base-Backbone interact. energy: -1.488
local terms energy: -295.119522
where:
bonds (distance) C4'-P energy: -59.225
bonds (distance) P-C4' energy: -59.818
flat angles C4'-P-C4' energy: -66.757
flat angles P-C4'-P energy: -39.429
tors. eta vs tors. theta energy: -69.890
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -865.080149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.080149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.627112 (E_RNA)
where:
Base-Base interactions energy: -593.767
where: short stacking energy: -242.293
Base-Backbone interact. energy: -0.597
local terms energy: -271.263165
where:
bonds (distance) C4'-P energy: -51.611
bonds (distance) P-C4' energy: -65.755
flat angles C4'-P-C4' energy: -61.179
flat angles P-C4'-P energy: -28.664
tors. eta vs tors. theta energy: -64.053
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -804.909692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.909692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.245466 (E_RNA)
where:
Base-Base interactions energy: -546.870
where: short stacking energy: -222.880
Base-Backbone interact. energy: -2.111
local terms energy: -256.264761
where:
bonds (distance) C4'-P energy: -61.427
bonds (distance) P-C4' energy: -59.784
flat angles C4'-P-C4' energy: -60.228
flat angles P-C4'-P energy: -31.675
tors. eta vs tors. theta energy: -43.151
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -765.993470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.993470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.684082 (E_RNA)
where:
Base-Base interactions energy: -507.946
where: short stacking energy: -211.452
Base-Backbone interact. energy: -1.784
local terms energy: -256.953316
where:
bonds (distance) C4'-P energy: -54.758
bonds (distance) P-C4' energy: -68.501
flat angles C4'-P-C4' energy: -56.881
flat angles P-C4'-P energy: -26.066
tors. eta vs tors. theta energy: -50.747
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: 8, replica: 10
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -707.130280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.130280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.678979 (E_RNA)
where:
Base-Base interactions energy: -475.238
where: short stacking energy: -198.772
Base-Backbone interact. energy: -1.345
local terms energy: -231.095328
where:
bonds (distance) C4'-P energy: -42.380
bonds (distance) P-C4' energy: -63.271
flat angles C4'-P-C4' energy: -48.503
flat angles P-C4'-P energy: -35.416
tors. eta vs tors. theta energy: -41.525
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -684.886686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.886686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.481543 (E_RNA)
where:
Base-Base interactions energy: -478.394
where: short stacking energy: -195.898
Base-Backbone interact. energy: 0.067
local terms energy: -207.155370
where:
bonds (distance) C4'-P energy: -32.080
bonds (distance) P-C4' energy: -57.299
flat angles C4'-P-C4' energy: -58.623
flat angles P-C4'-P energy: -25.056
tors. eta vs tors. theta energy: -34.098
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -663.762826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.762826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.896422 (E_RNA)
where:
Base-Base interactions energy: -457.620
where: short stacking energy: -200.224
Base-Backbone interact. energy: -1.639
local terms energy: -207.638139
where:
bonds (distance) C4'-P energy: -42.879
bonds (distance) P-C4' energy: -60.848
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -33.823
tors. eta vs tors. theta energy: -38.890
Dist. restrs. and SS energy: 3.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1087.667822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.667822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.861006 (E_RNA)
where:
Base-Base interactions energy: -760.799
where: short stacking energy: -310.563
Base-Backbone interact. energy: -2.410
local terms energy: -324.651481
where:
bonds (distance) C4'-P energy: -66.909
bonds (distance) P-C4' energy: -68.894
flat angles C4'-P-C4' energy: -73.583
flat angles P-C4'-P energy: -42.717
tors. eta vs tors. theta energy: -72.549
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -989.643703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.643703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.151361 (E_RNA)
where:
Base-Base interactions energy: -681.859
where: short stacking energy: -284.370
Base-Backbone interact. energy: -0.125
local terms energy: -308.167235
where:
bonds (distance) C4'-P energy: -58.055
bonds (distance) P-C4' energy: -65.936
flat angles C4'-P-C4' energy: -67.786
flat angles P-C4'-P energy: -43.646
tors. eta vs tors. theta energy: -72.744
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -994.392880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.392880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.884903 (E_RNA)
where:
Base-Base interactions energy: -698.719
where: short stacking energy: -289.268
Base-Backbone interact. energy: -1.077
local terms energy: -295.088848
where:
bonds (distance) C4'-P energy: -56.447
bonds (distance) P-C4' energy: -56.080
flat angles C4'-P-C4' energy: -67.764
flat angles P-C4'-P energy: -38.008
tors. eta vs tors. theta energy: -76.789
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -982.692129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.692129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.080415 (E_RNA)
where:
Base-Base interactions energy: -671.362
where: short stacking energy: -277.425
Base-Backbone interact. energy: -1.345
local terms energy: -310.372809
where:
bonds (distance) C4'-P energy: -66.352
bonds (distance) P-C4' energy: -65.190
flat angles C4'-P-C4' energy: -60.881
flat angles P-C4'-P energy: -46.679
tors. eta vs tors. theta energy: -71.271
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -871.736337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.736337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.976242 (E_RNA)
where:
Base-Base interactions energy: -584.133
where: short stacking energy: -270.329
Base-Backbone interact. energy: -1.083
local terms energy: -286.760529
where:
bonds (distance) C4'-P energy: -51.592
bonds (distance) P-C4' energy: -56.727
flat angles C4'-P-C4' energy: -70.233
flat angles P-C4'-P energy: -41.896
tors. eta vs tors. theta energy: -66.311
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -797.898673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.898673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.695639 (E_RNA)
where:
Base-Base interactions energy: -547.329
where: short stacking energy: -224.970
Base-Backbone interact. energy: -1.750
local terms energy: -249.616699
where:
bonds (distance) C4'-P energy: -40.113
bonds (distance) P-C4' energy: -60.836
flat angles C4'-P-C4' energy: -65.387
flat angles P-C4'-P energy: -33.211
tors. eta vs tors. theta energy: -50.071
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -707.363493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.363493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.119917 (E_RNA)
where:
Base-Base interactions energy: -453.795
where: short stacking energy: -206.028
Base-Backbone interact. energy: -1.145
local terms energy: -256.179364
where:
bonds (distance) C4'-P energy: -58.957
bonds (distance) P-C4' energy: -62.173
flat angles C4'-P-C4' energy: -62.747
flat angles P-C4'-P energy: -31.816
tors. eta vs tors. theta energy: -40.487
Dist. restrs. and SS energy: 3.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -717.012714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.012714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.338397 (E_RNA)
where:
Base-Base interactions energy: -499.511
where: short stacking energy: -220.811
Base-Backbone interact. energy: -1.301
local terms energy: -216.526288
where:
bonds (distance) C4'-P energy: -57.014
bonds (distance) P-C4' energy: -50.637
flat angles C4'-P-C4' energy: -49.041
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -35.354
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -697.736990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.736990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.328809 (E_RNA)
where:
Base-Base interactions energy: -483.918
where: short stacking energy: -211.338
Base-Backbone interact. energy: -0.678
local terms energy: -213.732672
where:
bonds (distance) C4'-P energy: -44.683
bonds (distance) P-C4' energy: -44.870
flat angles C4'-P-C4' energy: -48.587
flat angles P-C4'-P energy: -33.475
tors. eta vs tors. theta energy: -42.117
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -670.698976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.698976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.897402 (E_RNA)
where:
Base-Base interactions energy: -446.506
where: short stacking energy: -192.388
Base-Backbone interact. energy: 0.648
local terms energy: -226.039149
where:
bonds (distance) C4'-P energy: -50.190
bonds (distance) P-C4' energy: -61.022
flat angles C4'-P-C4' energy: -53.902
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -39.183
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: 1, replica: 6
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1089.807287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.807287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.796632 (E_RNA)
where:
Base-Base interactions energy: -760.614
where: short stacking energy: -326.364
Base-Backbone interact. energy: 1.859
local terms energy: -332.041926
where:
bonds (distance) C4'-P energy: -67.238
bonds (distance) P-C4' energy: -60.339
flat angles C4'-P-C4' energy: -80.061
flat angles P-C4'-P energy: -47.168
tors. eta vs tors. theta energy: -77.236
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1026.307873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.307873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.592110 (E_RNA)
where:
Base-Base interactions energy: -707.229
where: short stacking energy: -285.844
Base-Backbone interact. energy: -1.951
local terms energy: -317.412866
where:
bonds (distance) C4'-P energy: -67.617
bonds (distance) P-C4' energy: -67.421
flat angles C4'-P-C4' energy: -74.240
flat angles P-C4'-P energy: -33.436
tors. eta vs tors. theta energy: -74.698
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -994.686028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.686028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.015268 (E_RNA)
where:
Base-Base interactions energy: -683.997
where: short stacking energy: -281.105
Base-Backbone interact. energy: 6.017
local terms energy: -317.034728
where:
bonds (distance) C4'-P energy: -65.863
bonds (distance) P-C4' energy: -66.208
flat angles C4'-P-C4' energy: -68.296
flat angles P-C4'-P energy: -47.870
tors. eta vs tors. theta energy: -68.798
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -975.054947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.054947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.310714 (E_RNA)
where:
Base-Base interactions energy: -680.911
where: short stacking energy: -296.981
Base-Backbone interact. energy: -1.648
local terms energy: -295.751387
where:
bonds (distance) C4'-P energy: -57.553
bonds (distance) P-C4' energy: -56.716
flat angles C4'-P-C4' energy: -69.869
flat angles P-C4'-P energy: -36.040
tors. eta vs tors. theta energy: -75.574
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: 288
Temperature: 1.100000
Total energy: -902.623607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.623607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.261256 (E_RNA)
where:
Base-Base interactions energy: -608.546
where: short stacking energy: -275.646
Base-Backbone interact. energy: -2.440
local terms energy: -292.275966
where:
bonds (distance) C4'-P energy: -59.127
bonds (distance) P-C4' energy: -56.593
flat angles C4'-P-C4' energy: -70.918
flat angles P-C4'-P energy: -42.635
tors. eta vs tors. theta energy: -63.004
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -826.799045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.799045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.397805 (E_RNA)
where:
Base-Base interactions energy: -572.563
where: short stacking energy: -241.863
Base-Backbone interact. energy: -0.073
local terms energy: -254.762224
where:
bonds (distance) C4'-P energy: -51.058
bonds (distance) P-C4' energy: -61.768
flat angles C4'-P-C4' energy: -55.845
flat angles P-C4'-P energy: -38.144
tors. eta vs tors. theta energy: -47.948
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -746.330734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.330734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.631877 (E_RNA)
where:
Base-Base interactions energy: -487.162
where: short stacking energy: -219.202
Base-Backbone interact. energy: -0.512
local terms energy: -261.957272
where:
bonds (distance) C4'-P energy: -47.804
bonds (distance) P-C4' energy: -52.871
flat angles C4'-P-C4' energy: -57.246
flat angles P-C4'-P energy: -47.494
tors. eta vs tors. theta energy: -56.543
Dist. restrs. and SS energy: 3.301 (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: 8
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -682.162534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.162534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.936508 (E_RNA)
where:
Base-Base interactions energy: -444.680
where: short stacking energy: -188.820
Base-Backbone interact. energy: -1.780
local terms energy: -236.477123
where:
bonds (distance) C4'-P energy: -59.867
bonds (distance) P-C4' energy: -59.637
flat angles C4'-P-C4' energy: -56.905
flat angles P-C4'-P energy: -33.980
tors. eta vs tors. theta energy: -26.087
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -700.368432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.368432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.515318 (E_RNA)
where:
Base-Base interactions energy: -464.091
where: short stacking energy: -206.378
Base-Backbone interact. energy: -0.880
local terms energy: -235.544131
where:
bonds (distance) C4'-P energy: -49.138
bonds (distance) P-C4' energy: -52.358
flat angles C4'-P-C4' energy: -55.898
flat angles P-C4'-P energy: -40.437
tors. eta vs tors. theta energy: -37.713
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -651.411525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.411525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.605548 (E_RNA)
where:
Base-Base interactions energy: -442.276
where: short stacking energy: -188.390
Base-Backbone interact. energy: 1.934
local terms energy: -211.263243
where:
bonds (distance) C4'-P energy: -61.509
bonds (distance) P-C4' energy: -62.172
flat angles C4'-P-C4' energy: -39.638
flat angles P-C4'-P energy: -18.398
tors. eta vs tors. theta energy: -29.546
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1090.753841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.753841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.313038 (E_RNA)
where:
Base-Base interactions energy: -764.320
where: short stacking energy: -323.036
Base-Backbone interact. energy: -0.284
local terms energy: -326.708638
where:
bonds (distance) C4'-P energy: -62.825
bonds (distance) P-C4' energy: -67.546
flat angles C4'-P-C4' energy: -70.515
flat angles P-C4'-P energy: -46.839
tors. eta vs tors. theta energy: -78.984
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1023.486215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.486215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.659563 (E_RNA)
where:
Base-Base interactions energy: -713.071
where: short stacking energy: -306.935
Base-Backbone interact. energy: 0.502
local terms energy: -311.090938
where:
bonds (distance) C4'-P energy: -61.542
bonds (distance) P-C4' energy: -62.152
flat angles C4'-P-C4' energy: -69.939
flat angles P-C4'-P energy: -41.062
tors. eta vs tors. theta energy: -76.396
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -995.251578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.251578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.171093 (E_RNA)
where:
Base-Base interactions energy: -703.445
where: short stacking energy: -305.007
Base-Backbone interact. energy: -1.063
local terms energy: -291.663281
where:
bonds (distance) C4'-P energy: -58.708
bonds (distance) P-C4' energy: -60.792
flat angles C4'-P-C4' energy: -61.085
flat angles P-C4'-P energy: -32.672
tors. eta vs tors. theta energy: -78.406
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -980.010304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.010304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.350898 (E_RNA)
where:
Base-Base interactions energy: -686.413
where: short stacking energy: -305.720
Base-Backbone interact. energy: -0.414
local terms energy: -293.524109
where:
bonds (distance) C4'-P energy: -54.795
bonds (distance) P-C4' energy: -49.016
flat angles C4'-P-C4' energy: -61.880
flat angles P-C4'-P energy: -44.630
tors. eta vs tors. theta energy: -83.202
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -866.734400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.734400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.844579 (E_RNA)
where:
Base-Base interactions energy: -585.112
where: short stacking energy: -248.288
Base-Backbone interact. energy: -2.723
local terms energy: -279.009177
where:
bonds (distance) C4'-P energy: -62.531
bonds (distance) P-C4' energy: -58.803
flat angles C4'-P-C4' energy: -69.337
flat angles P-C4'-P energy: -31.885
tors. eta vs tors. theta energy: -56.453
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -812.966892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.966892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.412893 (E_RNA)
where:
Base-Base interactions energy: -562.538
where: short stacking energy: -251.680
Base-Backbone interact. energy: -1.203
local terms energy: -249.672037
where:
bonds (distance) C4'-P energy: -49.576
bonds (distance) P-C4' energy: -55.738
flat angles C4'-P-C4' energy: -56.427
flat angles P-C4'-P energy: -29.344
tors. eta vs tors. theta energy: -58.587
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -755.450664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.450664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.789365 (E_RNA)
where:
Base-Base interactions energy: -499.836
where: short stacking energy: -215.695
Base-Backbone interact. energy: -1.529
local terms energy: -254.425043
where:
bonds (distance) C4'-P energy: -50.637
bonds (distance) P-C4' energy: -61.128
flat angles C4'-P-C4' energy: -60.245
flat angles P-C4'-P energy: -36.131
tors. eta vs tors. theta energy: -46.284
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -736.610751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.610751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.918726 (E_RNA)
where:
Base-Base interactions energy: -485.962
where: short stacking energy: -201.713
Base-Backbone interact. energy: 0.675
local terms energy: -252.631510
where:
bonds (distance) C4'-P energy: -62.075
bonds (distance) P-C4' energy: -57.095
flat angles C4'-P-C4' energy: -58.715
flat angles P-C4'-P energy: -33.514
tors. eta vs tors. theta energy: -41.233
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -683.148582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.148582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.728652 (E_RNA)
where:
Base-Base interactions energy: -452.936
where: short stacking energy: -202.298
Base-Backbone interact. energy: 1.433
local terms energy: -232.225648
where:
bonds (distance) C4'-P energy: -42.156
bonds (distance) P-C4' energy: -55.770
flat angles C4'-P-C4' energy: -60.733
flat angles P-C4'-P energy: -37.492
tors. eta vs tors. theta energy: -36.075
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -643.949845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.949845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.817947 (E_RNA)
where:
Base-Base interactions energy: -423.398
where: short stacking energy: -181.727
Base-Backbone interact. energy: 3.986
local terms energy: -225.405707
where:
bonds (distance) C4'-P energy: -45.739
bonds (distance) P-C4' energy: -53.441
flat angles C4'-P-C4' energy: -55.260
flat angles P-C4'-P energy: -27.742
tors. eta vs tors. theta energy: -43.224
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1093.805487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.805487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.425069 (E_RNA)
where:
Base-Base interactions energy: -758.788
where: short stacking energy: -314.592
Base-Backbone interact. energy: -4.055
local terms energy: -331.581204
where:
bonds (distance) C4'-P energy: -69.171
bonds (distance) P-C4' energy: -61.248
flat angles C4'-P-C4' energy: -72.663
flat angles P-C4'-P energy: -47.539
tors. eta vs tors. theta energy: -80.961
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1060.484937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.484937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.947107 (E_RNA)
where:
Base-Base interactions energy: -738.491
where: short stacking energy: -310.397
Base-Backbone interact. energy: -1.185
local terms energy: -321.270227
where:
bonds (distance) C4'-P energy: -61.301
bonds (distance) P-C4' energy: -66.744
flat angles C4'-P-C4' energy: -63.646
flat angles P-C4'-P energy: -51.147
tors. eta vs tors. theta energy: -78.432
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -999.064853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.064853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.804012 (E_RNA)
where:
Base-Base interactions energy: -712.025
where: short stacking energy: -303.543
Base-Backbone interact. energy: -1.064
local terms energy: -286.714200
where:
bonds (distance) C4'-P energy: -55.359
bonds (distance) P-C4' energy: -67.320
flat angles C4'-P-C4' energy: -59.867
flat angles P-C4'-P energy: -30.491
tors. eta vs tors. theta energy: -73.678
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -967.155253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.155253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.412782 (E_RNA)
where:
Base-Base interactions energy: -677.352
where: short stacking energy: -303.251
Base-Backbone interact. energy: -4.104
local terms energy: -285.956017
where:
bonds (distance) C4'-P energy: -44.377
bonds (distance) P-C4' energy: -66.951
flat angles C4'-P-C4' energy: -62.544
flat angles P-C4'-P energy: -40.903
tors. eta vs tors. theta energy: -71.182
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -844.489542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.489542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.182907 (E_RNA)
where:
Base-Base interactions energy: -575.837
where: short stacking energy: -259.434
Base-Backbone interact. energy: -1.310
local terms energy: -268.035784
where:
bonds (distance) C4'-P energy: -53.351
bonds (distance) P-C4' energy: -58.810
flat angles C4'-P-C4' energy: -60.394
flat angles P-C4'-P energy: -34.064
tors. eta vs tors. theta energy: -61.416
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -827.627753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.627753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.674222 (E_RNA)
where:
Base-Base interactions energy: -582.977
where: short stacking energy: -236.094
Base-Backbone interact. energy: -0.535
local terms energy: -244.162560
where:
bonds (distance) C4'-P energy: -50.189
bonds (distance) P-C4' energy: -58.355
flat angles C4'-P-C4' energy: -53.363
flat angles P-C4'-P energy: -33.262
tors. eta vs tors. theta energy: -48.993
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -757.046619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.046619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.620476 (E_RNA)
where:
Base-Base interactions energy: -523.988
where: short stacking energy: -222.176
Base-Backbone interact. energy: 4.685
local terms energy: -238.317557
where:
bonds (distance) C4'-P energy: -50.274
bonds (distance) P-C4' energy: -57.515
flat angles C4'-P-C4' energy: -61.053
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -45.006
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -739.759330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.759330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.644865 (E_RNA)
where:
Base-Base interactions energy: -504.244
where: short stacking energy: -216.127
Base-Backbone interact. energy: -1.771
local terms energy: -234.629638
where:
bonds (distance) C4'-P energy: -61.238
bonds (distance) P-C4' energy: -55.050
flat angles C4'-P-C4' energy: -52.862
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -43.934
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -676.774303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.774303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.288031 (E_RNA)
where:
Base-Base interactions energy: -443.419
where: short stacking energy: -182.417
Base-Backbone interact. energy: -0.878
local terms energy: -232.991428
where:
bonds (distance) C4'-P energy: -59.330
bonds (distance) P-C4' energy: -52.047
flat angles C4'-P-C4' energy: -48.692
flat angles P-C4'-P energy: -34.783
tors. eta vs tors. theta energy: -38.139
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -643.018511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.018511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.565533 (E_RNA)
where:
Base-Base interactions energy: -427.951
where: short stacking energy: -187.238
Base-Backbone interact. energy: -0.436
local terms energy: -215.179188
where:
bonds (distance) C4'-P energy: -38.178
bonds (distance) P-C4' energy: -58.762
flat angles C4'-P-C4' energy: -54.466
flat angles P-C4'-P energy: -31.023
tors. eta vs tors. theta energy: -32.751
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1082.176033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.176033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.374003 (E_RNA)
where:
Base-Base interactions energy: -760.898
where: short stacking energy: -312.347
Base-Backbone interact. energy: 1.924
local terms energy: -323.399527
where:
bonds (distance) C4'-P energy: -63.325
bonds (distance) P-C4' energy: -63.831
flat angles C4'-P-C4' energy: -75.495
flat angles P-C4'-P energy: -49.976
tors. eta vs tors. theta energy: -70.773
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1086.422401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.422401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.585749 (E_RNA)
where:
Base-Base interactions energy: -752.619
where: short stacking energy: -321.999
Base-Backbone interact. energy: 0.297
local terms energy: -334.263821
where:
bonds (distance) C4'-P energy: -62.681
bonds (distance) P-C4' energy: -62.171
flat angles C4'-P-C4' energy: -74.531
flat angles P-C4'-P energy: -51.798
tors. eta vs tors. theta energy: -83.083
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1012.270353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.270353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.576002 (E_RNA)
where:
Base-Base interactions energy: -707.412
where: short stacking energy: -288.587
Base-Backbone interact. energy: -0.761
local terms energy: -304.402247
where:
bonds (distance) C4'-P energy: -62.445
bonds (distance) P-C4' energy: -62.058
flat angles C4'-P-C4' energy: -59.241
flat angles P-C4'-P energy: -42.072
tors. eta vs tors. theta energy: -78.586
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -946.033021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.033021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.516164 (E_RNA)
where:
Base-Base interactions energy: -666.925
where: short stacking energy: -258.560
Base-Backbone interact. energy: -1.415
local terms energy: -278.175682
where:
bonds (distance) C4'-P energy: -61.328
bonds (distance) P-C4' energy: -54.103
flat angles C4'-P-C4' energy: -56.287
flat angles P-C4'-P energy: -45.847
tors. eta vs tors. theta energy: -60.611
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -837.465876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.465876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.110180 (E_RNA)
where:
Base-Base interactions energy: -560.249
where: short stacking energy: -234.139
Base-Backbone interact. energy: -0.411
local terms energy: -277.449351
where:
bonds (distance) C4'-P energy: -54.911
bonds (distance) P-C4' energy: -62.385
flat angles C4'-P-C4' energy: -66.326
flat angles P-C4'-P energy: -42.415
tors. eta vs tors. theta energy: -51.412
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -838.030576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.391155 (E_RNA)
where:
Base-Base interactions energy: -563.853
where: short stacking energy: -226.937
Base-Backbone interact. energy: -1.081
local terms energy: -273.456575
where:
bonds (distance) C4'-P energy: -56.250
bonds (distance) P-C4' energy: -60.834
flat angles C4'-P-C4' energy: -73.105
flat angles P-C4'-P energy: -28.297
tors. eta vs tors. theta energy: -54.971
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -759.224647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.224647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.813817 (E_RNA)
where:
Base-Base interactions energy: -508.504
where: short stacking energy: -223.627
Base-Backbone interact. energy: -1.377
local terms energy: -249.932652
where:
bonds (distance) C4'-P energy: -50.931
bonds (distance) P-C4' energy: -60.081
flat angles C4'-P-C4' energy: -60.584
flat angles P-C4'-P energy: -31.650
tors. eta vs tors. theta energy: -46.687
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -718.746205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.746205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.201608 (E_RNA)
where:
Base-Base interactions energy: -451.796
where: short stacking energy: -200.889
Base-Backbone interact. energy: -1.757
local terms energy: -268.648336
where:
bonds (distance) C4'-P energy: -63.481
bonds (distance) P-C4' energy: -64.707
flat angles C4'-P-C4' energy: -60.934
flat angles P-C4'-P energy: -35.865
tors. eta vs tors. theta energy: -43.662
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: 9, replica: 7
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -709.398624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.398624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.112099 (E_RNA)
where:
Base-Base interactions energy: -491.649
where: short stacking energy: -210.297
Base-Backbone interact. energy: -0.206
local terms energy: -218.256627
where:
bonds (distance) C4'-P energy: -43.661
bonds (distance) P-C4' energy: -42.001
flat angles C4'-P-C4' energy: -52.227
flat angles P-C4'-P energy: -34.657
tors. eta vs tors. theta energy: -45.711
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -655.638471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.638471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.255277 (E_RNA)
where:
Base-Base interactions energy: -440.501
where: short stacking energy: -186.025
Base-Backbone interact. energy: -0.651
local terms energy: -216.103631
where:
bonds (distance) C4'-P energy: -45.638
bonds (distance) P-C4' energy: -56.747
flat angles C4'-P-C4' energy: -53.016
flat angles P-C4'-P energy: -33.446
tors. eta vs tors. theta energy: -27.257
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1089.635944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.635944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.267755 (E_RNA)
where:
Base-Base interactions energy: -777.763
where: short stacking energy: -306.697
Base-Backbone interact. energy: -1.629
local terms energy: -310.875020
where:
bonds (distance) C4'-P energy: -61.790
bonds (distance) P-C4' energy: -67.002
flat angles C4'-P-C4' energy: -66.357
flat angles P-C4'-P energy: -40.013
tors. eta vs tors. theta energy: -75.713
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1071.016742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.016742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.281394 (E_RNA)
where:
Base-Base interactions energy: -742.719
where: short stacking energy: -306.768
Base-Backbone interact. energy: -1.244
local terms energy: -327.318300
where:
bonds (distance) C4'-P energy: -60.004
bonds (distance) P-C4' energy: -71.510
flat angles C4'-P-C4' energy: -72.611
flat angles P-C4'-P energy: -39.794
tors. eta vs tors. theta energy: -83.399
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -999.922662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.922662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.968211 (E_RNA)
where:
Base-Base interactions energy: -706.076
where: short stacking energy: -307.940
Base-Backbone interact. energy: -1.593
local terms energy: -292.299512
where:
bonds (distance) C4'-P energy: -50.535
bonds (distance) P-C4' energy: -49.543
flat angles C4'-P-C4' energy: -69.289
flat angles P-C4'-P energy: -41.193
tors. eta vs tors. theta energy: -81.739
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -978.573834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.573834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.863789 (E_RNA)
where:
Base-Base interactions energy: -691.366
where: short stacking energy: -284.826
Base-Backbone interact. energy: -1.501
local terms energy: -285.996850
where:
bonds (distance) C4'-P energy: -52.521
bonds (distance) P-C4' energy: -60.406
flat angles C4'-P-C4' energy: -67.077
flat angles P-C4'-P energy: -35.453
tors. eta vs tors. theta energy: -70.539
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -844.469769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.469769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.776574 (E_RNA)
where:
Base-Base interactions energy: -576.459
where: short stacking energy: -241.557
Base-Backbone interact. energy: -1.982
local terms energy: -266.335436
where:
bonds (distance) C4'-P energy: -53.948
bonds (distance) P-C4' energy: -61.462
flat angles C4'-P-C4' energy: -57.183
flat angles P-C4'-P energy: -42.078
tors. eta vs tors. theta energy: -51.664
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -810.078494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.078494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.286448 (E_RNA)
where:
Base-Base interactions energy: -563.340
where: short stacking energy: -244.900
Base-Backbone interact. energy: 1.741
local terms energy: -249.687550
where:
bonds (distance) C4'-P energy: -52.277
bonds (distance) P-C4' energy: -48.742
flat angles C4'-P-C4' energy: -58.516
flat angles P-C4'-P energy: -35.837
tors. eta vs tors. theta energy: -54.315
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -723.820661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.820661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.388594 (E_RNA)
where:
Base-Base interactions energy: -490.681
where: short stacking energy: -210.788
Base-Backbone interact. energy: 2.584
local terms energy: -236.291775
where:
bonds (distance) C4'-P energy: -49.568
bonds (distance) P-C4' energy: -57.936
flat angles C4'-P-C4' energy: -54.097
flat angles P-C4'-P energy: -39.608
tors. eta vs tors. theta energy: -35.084
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -689.602956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.602956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.015865 (E_RNA)
where:
Base-Base interactions energy: -448.856
where: short stacking energy: -191.892
Base-Backbone interact. energy: 0.793
local terms energy: -241.952248
where:
bonds (distance) C4'-P energy: -51.648
bonds (distance) P-C4' energy: -52.008
flat angles C4'-P-C4' energy: -62.868
flat angles P-C4'-P energy: -34.297
tors. eta vs tors. theta energy: -41.131
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -731.850874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.850874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.437807 (E_RNA)
where:
Base-Base interactions energy: -486.444
where: short stacking energy: -221.605
Base-Backbone interact. energy: 1.631
local terms energy: -248.624381
where:
bonds (distance) C4'-P energy: -52.776
bonds (distance) P-C4' energy: -59.502
flat angles C4'-P-C4' energy: -58.076
flat angles P-C4'-P energy: -27.632
tors. eta vs tors. theta energy: -50.638
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -638.842213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.842213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.499267 (E_RNA)
where:
Base-Base interactions energy: -419.096
where: short stacking energy: -180.339
Base-Backbone interact. energy: 5.484
local terms energy: -225.886394
where:
bonds (distance) C4'-P energy: -47.615
bonds (distance) P-C4' energy: -64.596
flat angles C4'-P-C4' energy: -52.409
flat angles P-C4'-P energy: -35.979
tors. eta vs tors. theta energy: -25.289
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1088.469131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.469131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.144831 (E_RNA)
where:
Base-Base interactions energy: -777.272
where: short stacking energy: -298.858
Base-Backbone interact. energy: 0.302
local terms energy: -312.175163
where:
bonds (distance) C4'-P energy: -57.107
bonds (distance) P-C4' energy: -67.750
flat angles C4'-P-C4' energy: -66.742
flat angles P-C4'-P energy: -44.028
tors. eta vs tors. theta energy: -76.548
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1055.512884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.512884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.681014 (E_RNA)
where:
Base-Base interactions energy: -745.925
where: short stacking energy: -303.814
Base-Backbone interact. energy: 1.149
local terms energy: -310.905193
where:
bonds (distance) C4'-P energy: -45.042
bonds (distance) P-C4' energy: -65.235
flat angles C4'-P-C4' energy: -69.517
flat angles P-C4'-P energy: -50.139
tors. eta vs tors. theta energy: -80.972
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1019.029037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.029037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.419660 (E_RNA)
where:
Base-Base interactions energy: -716.118
where: short stacking energy: -305.244
Base-Backbone interact. energy: 4.862
local terms energy: -308.163711
where:
bonds (distance) C4'-P energy: -59.967
bonds (distance) P-C4' energy: -62.498
flat angles C4'-P-C4' energy: -61.952
flat angles P-C4'-P energy: -43.180
tors. eta vs tors. theta energy: -80.567
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -954.830600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.830600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.055438 (E_RNA)
where:
Base-Base interactions energy: -644.261
where: short stacking energy: -255.569
Base-Backbone interact. energy: 0.616
local terms energy: -311.410628
where:
bonds (distance) C4'-P energy: -70.092
bonds (distance) P-C4' energy: -62.514
flat angles C4'-P-C4' energy: -68.716
flat angles P-C4'-P energy: -41.595
tors. eta vs tors. theta energy: -68.494
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -874.979427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.979427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.464395 (E_RNA)
where:
Base-Base interactions energy: -578.807
where: short stacking energy: -255.305
Base-Backbone interact. energy: -0.463
local terms energy: -296.194041
where:
bonds (distance) C4'-P energy: -53.428
bonds (distance) P-C4' energy: -67.223
flat angles C4'-P-C4' energy: -62.226
flat angles P-C4'-P energy: -39.636
tors. eta vs tors. theta energy: -73.681
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -784.111538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.111538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.904878 (E_RNA)
where:
Base-Base interactions energy: -531.229
where: short stacking energy: -222.944
Base-Backbone interact. energy: -1.974
local terms energy: -251.701807
where:
bonds (distance) C4'-P energy: -43.985
bonds (distance) P-C4' energy: -55.080
flat angles C4'-P-C4' energy: -64.762
flat angles P-C4'-P energy: -35.209
tors. eta vs tors. theta energy: -52.665
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -778.844915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.844915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.112226 (E_RNA)
where:
Base-Base interactions energy: -518.147
where: short stacking energy: -229.925
Base-Backbone interact. energy: -1.138
local terms energy: -259.826818
where:
bonds (distance) C4'-P energy: -55.257
bonds (distance) P-C4' energy: -55.280
flat angles C4'-P-C4' energy: -58.614
flat angles P-C4'-P energy: -38.973
tors. eta vs tors. theta energy: -51.703
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -803.920186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.920186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.628849 (E_RNA)
where:
Base-Base interactions energy: -565.592
where: short stacking energy: -244.749
Base-Backbone interact. energy: -1.568
local terms energy: -237.468685
where:
bonds (distance) C4'-P energy: -48.944
bonds (distance) P-C4' energy: -57.171
flat angles C4'-P-C4' energy: -49.500
flat angles P-C4'-P energy: -31.867
tors. eta vs tors. theta energy: -49.987
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -680.723119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.723119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.445527 (E_RNA)
where:
Base-Base interactions energy: -456.264
where: short stacking energy: -202.475
Base-Backbone interact. energy: 1.612
local terms energy: -226.793758
where:
bonds (distance) C4'-P energy: -42.963
bonds (distance) P-C4' energy: -54.088
flat angles C4'-P-C4' energy: -58.459
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -48.097
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -647.685301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.685301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.396509 (E_RNA)
where:
Base-Base interactions energy: -427.093
where: short stacking energy: -180.427
Base-Backbone interact. energy: -0.435
local terms energy: -220.867877
where:
bonds (distance) C4'-P energy: -40.203
bonds (distance) P-C4' energy: -50.339
flat angles C4'-P-C4' energy: -58.550
flat angles P-C4'-P energy: -38.293
tors. eta vs tors. theta energy: -33.484
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1054.202488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.202488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.543224 (E_RNA)
where:
Base-Base interactions energy: -721.965
where: short stacking energy: -293.021
Base-Backbone interact. energy: -3.364
local terms energy: -329.214100
where:
bonds (distance) C4'-P energy: -65.553
bonds (distance) P-C4' energy: -63.404
flat angles C4'-P-C4' energy: -70.296
flat angles P-C4'-P energy: -53.402
tors. eta vs tors. theta energy: -76.558
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1086.213247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.213247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.624140 (E_RNA)
where:
Base-Base interactions energy: -764.982
where: short stacking energy: -314.586
Base-Backbone interact. energy: 3.804
local terms energy: -325.445832
where:
bonds (distance) C4'-P energy: -63.488
bonds (distance) P-C4' energy: -60.435
flat angles C4'-P-C4' energy: -76.743
flat angles P-C4'-P energy: -50.365
tors. eta vs tors. theta energy: -74.415
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1020.141225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.141225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.243640 (E_RNA)
where:
Base-Base interactions energy: -705.398
where: short stacking energy: -290.943
Base-Backbone interact. energy: -1.966
local terms energy: -312.880297
where:
bonds (distance) C4'-P energy: -60.626
bonds (distance) P-C4' energy: -53.630
flat angles C4'-P-C4' energy: -72.456
flat angles P-C4'-P energy: -45.462
tors. eta vs tors. theta energy: -80.706
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -960.524151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.524151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.013503 (E_RNA)
where:
Base-Base interactions energy: -674.342
where: short stacking energy: -275.473
Base-Backbone interact. energy: -0.474
local terms energy: -286.197118
where:
bonds (distance) C4'-P energy: -53.579
bonds (distance) P-C4' energy: -55.642
flat angles C4'-P-C4' energy: -67.266
flat angles P-C4'-P energy: -41.612
tors. eta vs tors. theta energy: -68.098
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -932.074647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.074647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.886243 (E_RNA)
where:
Base-Base interactions energy: -651.742
where: short stacking energy: -278.206
Base-Backbone interact. energy: -2.005
local terms energy: -279.139323
where:
bonds (distance) C4'-P energy: -43.124
bonds (distance) P-C4' energy: -62.772
flat angles C4'-P-C4' energy: -66.116
flat angles P-C4'-P energy: -39.245
tors. eta vs tors. theta energy: -67.883
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: 1
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -767.015892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.015892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.450808 (E_RNA)
where:
Base-Base interactions energy: -501.504
where: short stacking energy: -228.249
Base-Backbone interact. energy: -1.623
local terms energy: -264.323866
where:
bonds (distance) C4'-P energy: -53.668
bonds (distance) P-C4' energy: -62.299
flat angles C4'-P-C4' energy: -53.369
flat angles P-C4'-P energy: -47.318
tors. eta vs tors. theta energy: -47.669
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -823.607640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.607640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.040987 (E_RNA)
where:
Base-Base interactions energy: -566.416
where: short stacking energy: -246.916
Base-Backbone interact. energy: -1.660
local terms energy: -255.964488
where:
bonds (distance) C4'-P energy: -51.008
bonds (distance) P-C4' energy: -60.151
flat angles C4'-P-C4' energy: -55.044
flat angles P-C4'-P energy: -30.370
tors. eta vs tors. theta energy: -59.391
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -757.878219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.878219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.433379 (E_RNA)
where:
Base-Base interactions energy: -491.762
where: short stacking energy: -226.990
Base-Backbone interact. energy: 0.282
local terms energy: -267.954060
where:
bonds (distance) C4'-P energy: -62.473
bonds (distance) P-C4' energy: -59.558
flat angles C4'-P-C4' energy: -57.468
flat angles P-C4'-P energy: -35.894
tors. eta vs tors. theta energy: -52.562
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -658.673863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.673863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.378110 (E_RNA)
where:
Base-Base interactions energy: -453.270
where: short stacking energy: -185.972
Base-Backbone interact. energy: -0.375
local terms energy: -205.733213
where:
bonds (distance) C4'-P energy: -49.319
bonds (distance) P-C4' energy: -48.335
flat angles C4'-P-C4' energy: -51.650
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -33.916
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -655.805105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.805105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.240840 (E_RNA)
where:
Base-Base interactions energy: -433.238
where: short stacking energy: -194.968
Base-Backbone interact. energy: -2.531
local terms energy: -220.471152
where:
bonds (distance) C4'-P energy: -39.018
bonds (distance) P-C4' energy: -60.491
flat angles C4'-P-C4' energy: -49.393
flat angles P-C4'-P energy: -30.287
tors. eta vs tors. theta energy: -41.282
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1068.360104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.360104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.881235 (E_RNA)
where:
Base-Base interactions energy: -753.457
where: short stacking energy: -313.212
Base-Backbone interact. energy: 1.729
local terms energy: -317.153693
where:
bonds (distance) C4'-P energy: -58.314
bonds (distance) P-C4' energy: -71.249
flat angles C4'-P-C4' energy: -65.919
flat angles P-C4'-P energy: -44.892
tors. eta vs tors. theta energy: -76.781
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1079.306903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.306903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.554215 (E_RNA)
where:
Base-Base interactions energy: -755.731
where: short stacking energy: -316.492
Base-Backbone interact. energy: -0.684
local terms energy: -323.139095
where:
bonds (distance) C4'-P energy: -63.115
bonds (distance) P-C4' energy: -62.964
flat angles C4'-P-C4' energy: -73.964
flat angles P-C4'-P energy: -42.824
tors. eta vs tors. theta energy: -80.272
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -985.888458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.888458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.198400 (E_RNA)
where:
Base-Base interactions energy: -688.665
where: short stacking energy: -290.512
Base-Backbone interact. energy: -2.084
local terms energy: -295.449324
where:
bonds (distance) C4'-P energy: -68.213
bonds (distance) P-C4' energy: -59.267
flat angles C4'-P-C4' energy: -68.036
flat angles P-C4'-P energy: -37.052
tors. eta vs tors. theta energy: -62.880
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -965.479078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.479078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.127044 (E_RNA)
where:
Base-Base interactions energy: -662.976
where: short stacking energy: -285.388
Base-Backbone interact. energy: -1.417
local terms energy: -301.734113
where:
bonds (distance) C4'-P energy: -51.384
bonds (distance) P-C4' energy: -68.395
flat angles C4'-P-C4' energy: -68.720
flat angles P-C4'-P energy: -40.622
tors. eta vs tors. theta energy: -72.614
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -875.348490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.348490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.730815 (E_RNA)
where:
Base-Base interactions energy: -618.874
where: short stacking energy: -256.652
Base-Backbone interact. energy: -1.282
local terms energy: -255.574217
where:
bonds (distance) C4'-P energy: -59.894
bonds (distance) P-C4' energy: -55.136
flat angles C4'-P-C4' energy: -63.019
flat angles P-C4'-P energy: -29.091
tors. eta vs tors. theta energy: -48.434
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -795.016272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.016272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.466492 (E_RNA)
where:
Base-Base interactions energy: -533.833
where: short stacking energy: -221.387
Base-Backbone interact. energy: -2.533
local terms energy: -259.101083
where:
bonds (distance) C4'-P energy: -46.026
bonds (distance) P-C4' energy: -68.067
flat angles C4'-P-C4' energy: -59.817
flat angles P-C4'-P energy: -33.090
tors. eta vs tors. theta energy: -52.102
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -768.799417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.799417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.951827 (E_RNA)
where:
Base-Base interactions energy: -522.250
where: short stacking energy: -205.888
Base-Backbone interact. energy: -2.498
local terms energy: -244.203573
where:
bonds (distance) C4'-P energy: -60.733
bonds (distance) P-C4' energy: -48.862
flat angles C4'-P-C4' energy: -61.028
flat angles P-C4'-P energy: -34.161
tors. eta vs tors. theta energy: -39.419
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -717.183947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.183947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.906971 (E_RNA)
where:
Base-Base interactions energy: -497.518
where: short stacking energy: -224.024
Base-Backbone interact. energy: -1.782
local terms energy: -218.607476
where:
bonds (distance) C4'-P energy: -45.955
bonds (distance) P-C4' energy: -53.084
flat angles C4'-P-C4' energy: -56.063
flat angles P-C4'-P energy: -25.618
tors. eta vs tors. theta energy: -37.887
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -715.832948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.832948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.709463 (E_RNA)
where:
Base-Base interactions energy: -472.092
where: short stacking energy: -218.282
Base-Backbone interact. energy: -1.215
local terms energy: -243.402283
where:
bonds (distance) C4'-P energy: -40.454
bonds (distance) P-C4' energy: -66.314
flat angles C4'-P-C4' energy: -59.264
flat angles P-C4'-P energy: -33.646
tors. eta vs tors. theta energy: -43.724
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -656.006933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.006933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.080363 (E_RNA)
where:
Base-Base interactions energy: -434.041
where: short stacking energy: -181.205
Base-Backbone interact. energy: -1.106
local terms energy: -221.933358
where:
bonds (distance) C4'-P energy: -54.104
bonds (distance) P-C4' energy: -50.367
flat angles C4'-P-C4' energy: -59.398
flat angles P-C4'-P energy: -29.054
tors. eta vs tors. theta energy: -29.010
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1070.446988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.446988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.779630 (E_RNA)
where:
Base-Base interactions energy: -732.714
where: short stacking energy: -311.555
Base-Backbone interact. energy: -1.586
local terms energy: -336.479271
where:
bonds (distance) C4'-P energy: -60.686
bonds (distance) P-C4' energy: -65.195
flat angles C4'-P-C4' energy: -79.262
flat angles P-C4'-P energy: -53.942
tors. eta vs tors. theta energy: -77.395
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1075.743285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.743285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.961722 (E_RNA)
where:
Base-Base interactions energy: -769.194
where: short stacking energy: -315.018
Base-Backbone interact. energy: -1.229
local terms energy: -305.538839
where:
bonds (distance) C4'-P energy: -56.453
bonds (distance) P-C4' energy: -65.489
flat angles C4'-P-C4' energy: -70.309
flat angles P-C4'-P energy: -39.708
tors. eta vs tors. theta energy: -73.581
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -982.520164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.520164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.109453 (E_RNA)
where:
Base-Base interactions energy: -684.961
where: short stacking energy: -281.440
Base-Backbone interact. energy: 0.056
local terms energy: -298.204700
where:
bonds (distance) C4'-P energy: -61.478
bonds (distance) P-C4' energy: -69.709
flat angles C4'-P-C4' energy: -51.974
flat angles P-C4'-P energy: -38.492
tors. eta vs tors. theta energy: -76.551
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -966.364223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.364223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.158041 (E_RNA)
where:
Base-Base interactions energy: -665.402
where: short stacking energy: -275.858
Base-Backbone interact. energy: -4.044
local terms energy: -297.711714
where:
bonds (distance) C4'-P energy: -53.726
bonds (distance) P-C4' energy: -52.091
flat angles C4'-P-C4' energy: -72.595
flat angles P-C4'-P energy: -48.786
tors. eta vs tors. theta energy: -70.513
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -886.246772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.246772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.623458 (E_RNA)
where:
Base-Base interactions energy: -604.010
where: short stacking energy: -258.258
Base-Backbone interact. energy: 2.132
local terms energy: -284.746088
where:
bonds (distance) C4'-P energy: -47.708
bonds (distance) P-C4' energy: -62.181
flat angles C4'-P-C4' energy: -69.156
flat angles P-C4'-P energy: -37.253
tors. eta vs tors. theta energy: -68.448
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -804.700848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.700848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.311714 (E_RNA)
where:
Base-Base interactions energy: -537.990
where: short stacking energy: -245.587
Base-Backbone interact. energy: -1.261
local terms energy: -266.061200
where:
bonds (distance) C4'-P energy: -49.567
bonds (distance) P-C4' energy: -55.580
flat angles C4'-P-C4' energy: -72.174
flat angles P-C4'-P energy: -33.670
tors. eta vs tors. theta energy: -55.069
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -776.664546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.664546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.928433 (E_RNA)
where:
Base-Base interactions energy: -525.018
where: short stacking energy: -236.192
Base-Backbone interact. energy: -1.581
local terms energy: -250.329166
where:
bonds (distance) C4'-P energy: -42.558
bonds (distance) P-C4' energy: -66.798
flat angles C4'-P-C4' energy: -58.346
flat angles P-C4'-P energy: -30.333
tors. eta vs tors. theta energy: -52.295
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -726.337361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.337361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.864774 (E_RNA)
where:
Base-Base interactions energy: -494.006
where: short stacking energy: -214.920
Base-Backbone interact. energy: -0.275
local terms energy: -233.584046
where:
bonds (distance) C4'-P energy: -42.441
bonds (distance) P-C4' energy: -62.388
flat angles C4'-P-C4' energy: -57.629
flat angles P-C4'-P energy: -35.535
tors. eta vs tors. theta energy: -35.592
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -682.355756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.355756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.744516 (E_RNA)
where:
Base-Base interactions energy: -437.766
where: short stacking energy: -184.545
Base-Backbone interact. energy: -0.296
local terms energy: -246.682495
where:
bonds (distance) C4'-P energy: -47.572
bonds (distance) P-C4' energy: -64.768
flat angles C4'-P-C4' energy: -57.134
flat angles P-C4'-P energy: -39.255
tors. eta vs tors. theta energy: -37.953
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -642.417763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.417763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.471077 (E_RNA)
where:
Base-Base interactions energy: -431.597
where: short stacking energy: -188.851
Base-Backbone interact. energy: -2.275
local terms energy: -211.599258
where:
bonds (distance) C4'-P energy: -48.205
bonds (distance) P-C4' energy: -59.556
flat angles C4'-P-C4' energy: -49.229
flat angles P-C4'-P energy: -26.140
tors. eta vs tors. theta energy: -28.469
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1062.400138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.400138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.756906 (E_RNA)
where:
Base-Base interactions energy: -740.346
where: short stacking energy: -308.252
Base-Backbone interact. energy: -1.686
local terms energy: -320.725340
where:
bonds (distance) C4'-P energy: -59.521
bonds (distance) P-C4' energy: -69.049
flat angles C4'-P-C4' energy: -72.689
flat angles P-C4'-P energy: -41.276
tors. eta vs tors. theta energy: -78.191
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1074.388893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.388893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.821275 (E_RNA)
where:
Base-Base interactions energy: -760.174
where: short stacking energy: -307.455
Base-Backbone interact. energy: -0.794
local terms energy: -313.853315
where:
bonds (distance) C4'-P energy: -69.055
bonds (distance) P-C4' energy: -59.868
flat angles C4'-P-C4' energy: -70.019
flat angles P-C4'-P energy: -41.004
tors. eta vs tors. theta energy: -73.907
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -990.852367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.852367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.120748 (E_RNA)
where:
Base-Base interactions energy: -680.577
where: short stacking energy: -293.046
Base-Backbone interact. energy: 2.563
local terms energy: -313.106616
where:
bonds (distance) C4'-P energy: -48.719
bonds (distance) P-C4' energy: -66.508
flat angles C4'-P-C4' energy: -73.769
flat angles P-C4'-P energy: -45.893
tors. eta vs tors. theta energy: -78.219
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -919.721035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.721035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.051211 (E_RNA)
where:
Base-Base interactions energy: -634.583
where: short stacking energy: -259.350
Base-Backbone interact. energy: -3.129
local terms energy: -282.339158
where:
bonds (distance) C4'-P energy: -50.082
bonds (distance) P-C4' energy: -62.245
flat angles C4'-P-C4' energy: -67.183
flat angles P-C4'-P energy: -35.263
tors. eta vs tors. theta energy: -67.567
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -886.649906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.649906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.924061 (E_RNA)
where:
Base-Base interactions energy: -601.242
where: short stacking energy: -243.581
Base-Backbone interact. energy: -1.406
local terms energy: -284.276016
where:
bonds (distance) C4'-P energy: -53.175
bonds (distance) P-C4' energy: -62.743
flat angles C4'-P-C4' energy: -61.667
flat angles P-C4'-P energy: -43.741
tors. eta vs tors. theta energy: -62.951
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -799.266063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.266063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.597005 (E_RNA)
where:
Base-Base interactions energy: -540.952
where: short stacking energy: -241.304
Base-Backbone interact. energy: -2.815
local terms energy: -255.830008
where:
bonds (distance) C4'-P energy: -50.876
bonds (distance) P-C4' energy: -49.548
flat angles C4'-P-C4' energy: -52.669
flat angles P-C4'-P energy: -40.903
tors. eta vs tors. theta energy: -61.834
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -785.563373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.563373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.970831 (E_RNA)
where:
Base-Base interactions energy: -530.556
where: short stacking energy: -224.707
Base-Backbone interact. energy: -1.237
local terms energy: -254.177325
where:
bonds (distance) C4'-P energy: -55.016
bonds (distance) P-C4' energy: -68.535
flat angles C4'-P-C4' energy: -50.829
flat angles P-C4'-P energy: -23.721
tors. eta vs tors. theta energy: -56.076
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -714.170559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.170559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.935479 (E_RNA)
where:
Base-Base interactions energy: -473.456
where: short stacking energy: -203.054
Base-Backbone interact. energy: 0.222
local terms energy: -241.701315
where:
bonds (distance) C4'-P energy: -58.546
bonds (distance) P-C4' energy: -53.614
flat angles C4'-P-C4' energy: -67.954
flat angles P-C4'-P energy: -31.556
tors. eta vs tors. theta energy: -30.030
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -677.528705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.528705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.102167 (E_RNA)
where:
Base-Base interactions energy: -451.767
where: short stacking energy: -190.986
Base-Backbone interact. energy: 1.873
local terms energy: -228.207914
where:
bonds (distance) C4'-P energy: -57.049
bonds (distance) P-C4' energy: -56.865
flat angles C4'-P-C4' energy: -55.735
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -35.388
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -661.031232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.031232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.925432 (E_RNA)
where:
Base-Base interactions energy: -448.550
where: short stacking energy: -183.171
Base-Backbone interact. energy: 0.263
local terms energy: -213.638413
where:
bonds (distance) C4'-P energy: -53.890
bonds (distance) P-C4' energy: -50.314
flat angles C4'-P-C4' energy: -59.605
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -24.837
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1099.946427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.946427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.032154 (E_RNA)
where:
Base-Base interactions energy: -772.545
where: short stacking energy: -318.476
Base-Backbone interact. energy: -1.905
local terms energy: -325.582311
where:
bonds (distance) C4'-P energy: -71.449
bonds (distance) P-C4' energy: -60.769
flat angles C4'-P-C4' energy: -74.022
flat angles P-C4'-P energy: -42.558
tors. eta vs tors. theta energy: -76.784
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1020.180441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.180441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.672792 (E_RNA)
where:
Base-Base interactions energy: -708.698
where: short stacking energy: -283.090
Base-Backbone interact. energy: -0.100
local terms energy: -311.875314
where:
bonds (distance) C4'-P energy: -57.525
bonds (distance) P-C4' energy: -67.013
flat angles C4'-P-C4' energy: -68.427
flat angles P-C4'-P energy: -42.529
tors. eta vs tors. theta energy: -76.381
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -980.476222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.476222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.259082 (E_RNA)
where:
Base-Base interactions energy: -672.759
where: short stacking energy: -284.014
Base-Backbone interact. energy: -2.428
local terms energy: -307.072034
where:
bonds (distance) C4'-P energy: -56.633
bonds (distance) P-C4' energy: -63.749
flat angles C4'-P-C4' energy: -70.414
flat angles P-C4'-P energy: -43.405
tors. eta vs tors. theta energy: -72.871
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -901.613496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.613496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.080381 (E_RNA)
where:
Base-Base interactions energy: -616.759
where: short stacking energy: -273.636
Base-Backbone interact. energy: -1.902
local terms energy: -283.418889
where:
bonds (distance) C4'-P energy: -50.779
bonds (distance) P-C4' energy: -57.446
flat angles C4'-P-C4' energy: -67.512
flat angles P-C4'-P energy: -41.189
tors. eta vs tors. theta energy: -66.492
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -886.072526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.072526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.794410 (E_RNA)
where:
Base-Base interactions energy: -603.358
where: short stacking energy: -259.699
Base-Backbone interact. energy: -1.320
local terms energy: -282.116602
where:
bonds (distance) C4'-P energy: -56.005
bonds (distance) P-C4' energy: -52.886
flat angles C4'-P-C4' energy: -67.664
flat angles P-C4'-P energy: -38.091
tors. eta vs tors. theta energy: -67.470
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -813.265180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.265180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.147034 (E_RNA)
where:
Base-Base interactions energy: -542.757
where: short stacking energy: -251.161
Base-Backbone interact. energy: -0.868
local terms energy: -271.522210
where:
bonds (distance) C4'-P energy: -59.735
bonds (distance) P-C4' energy: -56.593
flat angles C4'-P-C4' energy: -63.219
flat angles P-C4'-P energy: -38.368
tors. eta vs tors. theta energy: -53.607
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -800.811412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.811412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.019538 (E_RNA)
where:
Base-Base interactions energy: -563.087
where: short stacking energy: -232.167
Base-Backbone interact. energy: 5.791
local terms energy: -243.723560
where:
bonds (distance) C4'-P energy: -47.873
bonds (distance) P-C4' energy: -54.756
flat angles C4'-P-C4' energy: -58.264
flat angles P-C4'-P energy: -33.108
tors. eta vs tors. theta energy: -49.723
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -746.696339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.696339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.189677 (E_RNA)
where:
Base-Base interactions energy: -495.587
where: short stacking energy: -228.596
Base-Backbone interact. energy: -0.147
local terms energy: -251.455856
where:
bonds (distance) C4'-P energy: -53.572
bonds (distance) P-C4' energy: -54.450
flat angles C4'-P-C4' energy: -53.807
flat angles P-C4'-P energy: -39.299
tors. eta vs tors. theta energy: -50.327
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -707.589107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.589107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.381004 (E_RNA)
where:
Base-Base interactions energy: -476.064
where: short stacking energy: -214.063
Base-Backbone interact. energy: 0.844
local terms energy: -233.161094
where:
bonds (distance) C4'-P energy: -39.786
bonds (distance) P-C4' energy: -48.277
flat angles C4'-P-C4' energy: -58.754
flat angles P-C4'-P energy: -43.398
tors. eta vs tors. theta energy: -42.946
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -659.275369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.275369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.387173 (E_RNA)
where:
Base-Base interactions energy: -445.855
where: short stacking energy: -181.110
Base-Backbone interact. energy: 3.499
local terms energy: -217.030453
where:
bonds (distance) C4'-P energy: -51.263
bonds (distance) P-C4' energy: -57.712
flat angles C4'-P-C4' energy: -53.077
flat angles P-C4'-P energy: -38.475
tors. eta vs tors. theta energy: -16.504
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1097.479109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.479109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.549591 (E_RNA)
where:
Base-Base interactions energy: -776.270
where: short stacking energy: -315.245
Base-Backbone interact. energy: -1.967
local terms energy: -320.312635
where:
bonds (distance) C4'-P energy: -64.112
bonds (distance) P-C4' energy: -66.872
flat angles C4'-P-C4' energy: -72.886
flat angles P-C4'-P energy: -40.190
tors. eta vs tors. theta energy: -76.253
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1049.075665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.075665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.771877 (E_RNA)
where:
Base-Base interactions energy: -732.403
where: short stacking energy: -299.314
Base-Backbone interact. energy: -0.158
local terms energy: -317.210618
where:
bonds (distance) C4'-P energy: -52.598
bonds (distance) P-C4' energy: -65.436
flat angles C4'-P-C4' energy: -80.695
flat angles P-C4'-P energy: -39.434
tors. eta vs tors. theta energy: -79.047
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -997.205541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.205541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.320731 (E_RNA)
where:
Base-Base interactions energy: -683.852
where: short stacking energy: -273.565
Base-Backbone interact. energy: -2.290
local terms energy: -314.179455
where:
bonds (distance) C4'-P energy: -62.608
bonds (distance) P-C4' energy: -71.236
flat angles C4'-P-C4' energy: -67.764
flat angles P-C4'-P energy: -42.783
tors. eta vs tors. theta energy: -69.789
Dist. restrs. and SS energy: 3.115 (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: 2
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -913.670376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.670376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.887113 (E_RNA)
where:
Base-Base interactions energy: -620.205
where: short stacking energy: -265.181
Base-Backbone interact. energy: -0.217
local terms energy: -293.464963
where:
bonds (distance) C4'-P energy: -64.816
bonds (distance) P-C4' energy: -59.205
flat angles C4'-P-C4' energy: -68.609
flat angles P-C4'-P energy: -38.358
tors. eta vs tors. theta energy: -62.477
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -868.037059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.037059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.519392 (E_RNA)
where:
Base-Base interactions energy: -611.507
where: short stacking energy: -277.417
Base-Backbone interact. energy: -1.840
local terms energy: -255.172574
where:
bonds (distance) C4'-P energy: -44.526
bonds (distance) P-C4' energy: -57.872
flat angles C4'-P-C4' energy: -58.893
flat angles P-C4'-P energy: -33.060
tors. eta vs tors. theta energy: -60.821
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -833.489894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.489894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.354627 (E_RNA)
where:
Base-Base interactions energy: -580.862
where: short stacking energy: -252.744
Base-Backbone interact. energy: 3.189
local terms energy: -256.682440
where:
bonds (distance) C4'-P energy: -54.334
bonds (distance) P-C4' energy: -42.417
flat angles C4'-P-C4' energy: -62.446
flat angles P-C4'-P energy: -38.060
tors. eta vs tors. theta energy: -59.426
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -786.695881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.695881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.064636 (E_RNA)
where:
Base-Base interactions energy: -551.205
where: short stacking energy: -235.569
Base-Backbone interact. energy: -1.996
local terms energy: -233.863089
where:
bonds (distance) C4'-P energy: -56.881
bonds (distance) P-C4' energy: -55.861
flat angles C4'-P-C4' energy: -48.731
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -716.681436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.681436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.038235 (E_RNA)
where:
Base-Base interactions energy: -471.131
where: short stacking energy: -213.942
Base-Backbone interact. energy: -1.171
local terms energy: -244.736488
where:
bonds (distance) C4'-P energy: -48.188
bonds (distance) P-C4' energy: -66.636
flat angles C4'-P-C4' energy: -57.729
flat angles P-C4'-P energy: -33.731
tors. eta vs tors. theta energy: -38.451
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -680.701987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.701987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.544754 (E_RNA)
where:
Base-Base interactions energy: -444.155
where: short stacking energy: -181.679
Base-Backbone interact. energy: -1.438
local terms energy: -235.951718
where:
bonds (distance) C4'-P energy: -55.318
bonds (distance) P-C4' energy: -63.930
flat angles C4'-P-C4' energy: -53.588
flat angles P-C4'-P energy: -33.029
tors. eta vs tors. theta energy: -30.087
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -669.280062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.280062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.613105 (E_RNA)
where:
Base-Base interactions energy: -448.548
where: short stacking energy: -193.044
Base-Backbone interact. energy: -0.804
local terms energy: -221.260812
where:
bonds (distance) C4'-P energy: -52.546
bonds (distance) P-C4' energy: -63.006
flat angles C4'-P-C4' energy: -47.921
flat angles P-C4'-P energy: -24.802
tors. eta vs tors. theta energy: -32.985
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1107.791060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.791060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.017704 (E_RNA)
where:
Base-Base interactions energy: -790.880
where: short stacking energy: -319.277
Base-Backbone interact. energy: -1.594
local terms energy: -315.542871
where:
bonds (distance) C4'-P energy: -61.574
bonds (distance) P-C4' energy: -55.028
flat angles C4'-P-C4' energy: -70.404
flat angles P-C4'-P energy: -49.221
tors. eta vs tors. theta energy: -79.316
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1038.918114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.918114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.253663 (E_RNA)
where:
Base-Base interactions energy: -739.762
where: short stacking energy: -299.723
Base-Backbone interact. energy: -2.530
local terms energy: -296.961734
where:
bonds (distance) C4'-P energy: -62.028
bonds (distance) P-C4' energy: -43.189
flat angles C4'-P-C4' energy: -63.754
flat angles P-C4'-P energy: -52.725
tors. eta vs tors. theta energy: -75.266
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1000.031359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.031359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.494035 (E_RNA)
where:
Base-Base interactions energy: -677.266
where: short stacking energy: -282.875
Base-Backbone interact. energy: -3.851
local terms energy: -319.377342
where:
bonds (distance) C4'-P energy: -58.464
bonds (distance) P-C4' energy: -66.500
flat angles C4'-P-C4' energy: -66.979
flat angles P-C4'-P energy: -49.579
tors. eta vs tors. theta energy: -77.856
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -913.686387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.686387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.945218 (E_RNA)
where:
Base-Base interactions energy: -616.347
where: short stacking energy: -281.220
Base-Backbone interact. energy: -1.634
local terms energy: -295.963895
where:
bonds (distance) C4'-P energy: -55.218
bonds (distance) P-C4' energy: -63.965
flat angles C4'-P-C4' energy: -69.378
flat angles P-C4'-P energy: -42.907
tors. eta vs tors. theta energy: -64.496
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -919.585636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.585636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.771522 (E_RNA)
where:
Base-Base interactions energy: -640.436
where: short stacking energy: -264.017
Base-Backbone interact. energy: -2.107
local terms energy: -277.228067
where:
bonds (distance) C4'-P energy: -54.864
bonds (distance) P-C4' energy: -60.161
flat angles C4'-P-C4' energy: -65.392
flat angles P-C4'-P energy: -35.757
tors. eta vs tors. theta energy: -61.054
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -815.001941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.001941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.404683 (E_RNA)
where:
Base-Base interactions energy: -581.093
where: short stacking energy: -241.751
Base-Backbone interact. energy: -2.956
local terms energy: -231.356250
where:
bonds (distance) C4'-P energy: -40.931
bonds (distance) P-C4' energy: -51.608
flat angles C4'-P-C4' energy: -58.931
flat angles P-C4'-P energy: -30.162
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -751.717763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.717763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.337372 (E_RNA)
where:
Base-Base interactions energy: -514.256
where: short stacking energy: -214.785
Base-Backbone interact. energy: -1.954
local terms energy: -236.126574
where:
bonds (distance) C4'-P energy: -55.231
bonds (distance) P-C4' energy: -51.011
flat angles C4'-P-C4' energy: -56.662
flat angles P-C4'-P energy: -30.323
tors. eta vs tors. theta energy: -42.900
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -759.596214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.596214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.082066 (E_RNA)
where:
Base-Base interactions energy: -513.949
where: short stacking energy: -219.966
Base-Backbone interact. energy: 1.982
local terms energy: -248.114175
where:
bonds (distance) C4'-P energy: -60.908
bonds (distance) P-C4' energy: -57.723
flat angles C4'-P-C4' energy: -53.486
flat angles P-C4'-P energy: -38.704
tors. eta vs tors. theta energy: -37.294
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -702.483137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.483137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.139762 (E_RNA)
where:
Base-Base interactions energy: -462.094
where: short stacking energy: -208.280
Base-Backbone interact. energy: -0.068
local terms energy: -240.977589
where:
bonds (distance) C4'-P energy: -52.549
bonds (distance) P-C4' energy: -61.964
flat angles C4'-P-C4' energy: -49.905
flat angles P-C4'-P energy: -31.794
tors. eta vs tors. theta energy: -44.766
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -666.408784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.408784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.980331 (E_RNA)
where:
Base-Base interactions energy: -460.632
where: short stacking energy: -197.436
Base-Backbone interact. energy: 0.410
local terms energy: -206.758462
where:
bonds (distance) C4'-P energy: -45.236
bonds (distance) P-C4' energy: -64.382
flat angles C4'-P-C4' energy: -44.250
flat angles P-C4'-P energy: -18.228
tors. eta vs tors. theta energy: -34.662
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1083.187645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.187645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.163509 (E_RNA)
where:
Base-Base interactions energy: -754.570
where: short stacking energy: -323.464
Base-Backbone interact. energy: -3.210
local terms energy: -326.383255
where:
bonds (distance) C4'-P energy: -62.103
bonds (distance) P-C4' energy: -66.965
flat angles C4'-P-C4' energy: -74.720
flat angles P-C4'-P energy: -42.839
tors. eta vs tors. theta energy: -79.757
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1048.761628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.761628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.313198 (E_RNA)
where:
Base-Base interactions energy: -745.805
where: short stacking energy: -313.891
Base-Backbone interact. energy: -0.887
local terms energy: -302.621868
where:
bonds (distance) C4'-P energy: -57.760
bonds (distance) P-C4' energy: -56.801
flat angles C4'-P-C4' energy: -72.828
flat angles P-C4'-P energy: -42.803
tors. eta vs tors. theta energy: -72.431
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1011.821123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.821123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.206235 (E_RNA)
where:
Base-Base interactions energy: -685.789
where: short stacking energy: -285.925
Base-Backbone interact. energy: -1.094
local terms energy: -325.323882
where:
bonds (distance) C4'-P energy: -70.338
bonds (distance) P-C4' energy: -63.576
flat angles C4'-P-C4' energy: -69.462
flat angles P-C4'-P energy: -48.045
tors. eta vs tors. theta energy: -73.903
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -971.323900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.323900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.715190 (E_RNA)
where:
Base-Base interactions energy: -680.597
where: short stacking energy: -292.331
Base-Backbone interact. energy: -0.283
local terms energy: -290.835100
where:
bonds (distance) C4'-P energy: -52.953
bonds (distance) P-C4' energy: -69.486
flat angles C4'-P-C4' energy: -62.331
flat angles P-C4'-P energy: -33.408
tors. eta vs tors. theta energy: -72.657
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -874.938215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.938215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.498320 (E_RNA)
where:
Base-Base interactions energy: -601.396
where: short stacking energy: -270.743
Base-Backbone interact. energy: 4.559
local terms energy: -278.661082
where:
bonds (distance) C4'-P energy: -52.839
bonds (distance) P-C4' energy: -51.387
flat angles C4'-P-C4' energy: -67.200
flat angles P-C4'-P energy: -36.948
tors. eta vs tors. theta energy: -70.288
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -844.548262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.548262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.851093 (E_RNA)
where:
Base-Base interactions energy: -583.866
where: short stacking energy: -241.579
Base-Backbone interact. energy: 0.972
local terms energy: -262.957556
where:
bonds (distance) C4'-P energy: -54.424
bonds (distance) P-C4' energy: -52.476
flat angles C4'-P-C4' energy: -62.185
flat angles P-C4'-P energy: -39.693
tors. eta vs tors. theta energy: -54.180
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -784.258450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.258450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.100548 (E_RNA)
where:
Base-Base interactions energy: -554.216
where: short stacking energy: -231.307
Base-Backbone interact. energy: -2.909
local terms energy: -227.975434
where:
bonds (distance) C4'-P energy: -41.400
bonds (distance) P-C4' energy: -49.238
flat angles C4'-P-C4' energy: -54.811
flat angles P-C4'-P energy: -39.121
tors. eta vs tors. theta energy: -43.406
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -746.596518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.596518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.086775 (E_RNA)
where:
Base-Base interactions energy: -507.439
where: short stacking energy: -204.229
Base-Backbone interact. energy: 2.521
local terms energy: -242.168467
where:
bonds (distance) C4'-P energy: -53.024
bonds (distance) P-C4' energy: -54.192
flat angles C4'-P-C4' energy: -65.187
flat angles P-C4'-P energy: -33.477
tors. eta vs tors. theta energy: -36.288
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -699.680289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.680289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.447883 (E_RNA)
where:
Base-Base interactions energy: -482.627
where: short stacking energy: -194.746
Base-Backbone interact. energy: 1.930
local terms energy: -219.750592
where:
bonds (distance) C4'-P energy: -58.473
bonds (distance) P-C4' energy: -47.028
flat angles C4'-P-C4' energy: -54.408
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -35.523
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -648.434270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.434270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.336813 (E_RNA)
where:
Base-Base interactions energy: -437.797
where: short stacking energy: -192.103
Base-Backbone interact. energy: -1.987
local terms energy: -209.552293
where:
bonds (distance) C4'-P energy: -47.149
bonds (distance) P-C4' energy: -56.164
flat angles C4'-P-C4' energy: -52.176
flat angles P-C4'-P energy: -33.364
tors. eta vs tors. theta energy: -20.700
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1094.309273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.309273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.201908 (E_RNA)
where:
Base-Base interactions energy: -767.270
where: short stacking energy: -317.924
Base-Backbone interact. energy: 2.026
local terms energy: -329.957806
where:
bonds (distance) C4'-P energy: -61.375
bonds (distance) P-C4' energy: -71.411
flat angles C4'-P-C4' energy: -74.421
flat angles P-C4'-P energy: -42.553
tors. eta vs tors. theta energy: -80.197
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1057.207364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.207364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.364853 (E_RNA)
where:
Base-Base interactions energy: -732.366
where: short stacking energy: -297.295
Base-Backbone interact. energy: -1.256
local terms energy: -323.742778
where:
bonds (distance) C4'-P energy: -61.379
bonds (distance) P-C4' energy: -60.623
flat angles C4'-P-C4' energy: -78.555
flat angles P-C4'-P energy: -43.014
tors. eta vs tors. theta energy: -80.171
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -999.281537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.281537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.455566 (E_RNA)
where:
Base-Base interactions energy: -705.993
where: short stacking energy: -294.662
Base-Backbone interact. energy: -1.452
local terms energy: -292.010499
where:
bonds (distance) C4'-P energy: -51.352
bonds (distance) P-C4' energy: -61.845
flat angles C4'-P-C4' energy: -66.370
flat angles P-C4'-P energy: -36.030
tors. eta vs tors. theta energy: -76.413
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -942.466048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.466048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.990059 (E_RNA)
where:
Base-Base interactions energy: -652.393
where: short stacking energy: -272.940
Base-Backbone interact. energy: -4.474
local terms energy: -286.122851
where:
bonds (distance) C4'-P energy: -59.196
bonds (distance) P-C4' energy: -67.901
flat angles C4'-P-C4' energy: -63.733
flat angles P-C4'-P energy: -29.990
tors. eta vs tors. theta energy: -65.303
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -848.243601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.243601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.915803 (E_RNA)
where:
Base-Base interactions energy: -596.011
where: short stacking energy: -260.030
Base-Backbone interact. energy: -0.683
local terms energy: -252.221517
where:
bonds (distance) C4'-P energy: -49.355
bonds (distance) P-C4' energy: -55.886
flat angles C4'-P-C4' energy: -56.834
flat angles P-C4'-P energy: -28.873
tors. eta vs tors. theta energy: -61.273
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -827.098821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.098821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.577902 (E_RNA)
where:
Base-Base interactions energy: -561.880
where: short stacking energy: -227.126
Base-Backbone interact. energy: -2.214
local terms energy: -266.484262
where:
bonds (distance) C4'-P energy: -58.728
bonds (distance) P-C4' energy: -55.331
flat angles C4'-P-C4' energy: -62.475
flat angles P-C4'-P energy: -34.984
tors. eta vs tors. theta energy: -54.967
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: 7, replica: 4
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -782.890993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.890993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.289950 (E_RNA)
where:
Base-Base interactions energy: -532.906
where: short stacking energy: -220.881
Base-Backbone interact. energy: -0.179
local terms energy: -250.205487
where:
bonds (distance) C4'-P energy: -46.892
bonds (distance) P-C4' energy: -59.055
flat angles C4'-P-C4' energy: -62.094
flat angles P-C4'-P energy: -31.983
tors. eta vs tors. theta energy: -50.182
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -733.267713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.267713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.709125 (E_RNA)
where:
Base-Base interactions energy: -480.680
where: short stacking energy: -195.401
Base-Backbone interact. energy: -0.020
local terms energy: -253.009075
where:
bonds (distance) C4'-P energy: -60.776
bonds (distance) P-C4' energy: -64.941
flat angles C4'-P-C4' energy: -43.897
flat angles P-C4'-P energy: -36.513
tors. eta vs tors. theta energy: -46.882
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -675.563603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.563603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.373413 (E_RNA)
where:
Base-Base interactions energy: -433.466
where: short stacking energy: -188.286
Base-Backbone interact. energy: -1.336
local terms energy: -242.571019
where:
bonds (distance) C4'-P energy: -55.427
bonds (distance) P-C4' energy: -60.316
flat angles C4'-P-C4' energy: -52.198
flat angles P-C4'-P energy: -37.234
tors. eta vs tors. theta energy: -37.396
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -665.075044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.075044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.336687 (E_RNA)
where:
Base-Base interactions energy: -452.853
where: short stacking energy: -201.041
Base-Backbone interact. energy: 2.969
local terms energy: -216.453121
where:
bonds (distance) C4'-P energy: -53.465
bonds (distance) P-C4' energy: -47.113
flat angles C4'-P-C4' energy: -55.585
flat angles P-C4'-P energy: -26.177
tors. eta vs tors. theta energy: -34.114
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1088.269163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.269163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.479501 (E_RNA)
where:
Base-Base interactions energy: -784.602
where: short stacking energy: -320.318
Base-Backbone interact. energy: -0.993
local terms energy: -302.885238
where:
bonds (distance) C4'-P energy: -60.249
bonds (distance) P-C4' energy: -57.210
flat angles C4'-P-C4' energy: -72.658
flat angles P-C4'-P energy: -45.639
tors. eta vs tors. theta energy: -67.129
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1059.316334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.316334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.574317 (E_RNA)
where:
Base-Base interactions energy: -735.862
where: short stacking energy: -329.175
Base-Backbone interact. energy: -1.350
local terms energy: -322.361718
where:
bonds (distance) C4'-P energy: -64.781
bonds (distance) P-C4' energy: -53.792
flat angles C4'-P-C4' energy: -73.077
flat angles P-C4'-P energy: -40.263
tors. eta vs tors. theta energy: -90.448
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -993.955622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.955622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.326553 (E_RNA)
where:
Base-Base interactions energy: -673.378
where: short stacking energy: -308.897
Base-Backbone interact. energy: -2.815
local terms energy: -318.133839
where:
bonds (distance) C4'-P energy: -65.916
bonds (distance) P-C4' energy: -64.840
flat angles C4'-P-C4' energy: -69.220
flat angles P-C4'-P energy: -35.800
tors. eta vs tors. theta energy: -82.359
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -884.623029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.623029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.422013 (E_RNA)
where:
Base-Base interactions energy: -594.446
where: short stacking energy: -260.590
Base-Backbone interact. energy: -1.134
local terms energy: -289.842241
where:
bonds (distance) C4'-P energy: -61.846
bonds (distance) P-C4' energy: -64.784
flat angles C4'-P-C4' energy: -61.595
flat angles P-C4'-P energy: -42.092
tors. eta vs tors. theta energy: -59.525
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -915.315338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.315338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.697781 (E_RNA)
where:
Base-Base interactions energy: -631.384
where: short stacking energy: -258.804
Base-Backbone interact. energy: 0.321
local terms energy: -284.634254
where:
bonds (distance) C4'-P energy: -56.243
bonds (distance) P-C4' energy: -61.545
flat angles C4'-P-C4' energy: -60.134
flat angles P-C4'-P energy: -41.405
tors. eta vs tors. theta energy: -65.307
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -867.928449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.928449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.621418 (E_RNA)
where:
Base-Base interactions energy: -594.949
where: short stacking energy: -269.281
Base-Backbone interact. energy: -0.767
local terms energy: -272.905426
where:
bonds (distance) C4'-P energy: -56.909
bonds (distance) P-C4' energy: -63.807
flat angles C4'-P-C4' energy: -54.867
flat angles P-C4'-P energy: -33.560
tors. eta vs tors. theta energy: -63.763
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -770.666703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.666703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.505904 (E_RNA)
where:
Base-Base interactions energy: -531.832
where: short stacking energy: -229.926
Base-Backbone interact. energy: -0.624
local terms energy: -239.049236
where:
bonds (distance) C4'-P energy: -50.857
bonds (distance) P-C4' energy: -51.792
flat angles C4'-P-C4' energy: -58.960
flat angles P-C4'-P energy: -32.404
tors. eta vs tors. theta energy: -45.036
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -701.267458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.267458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.399105 (E_RNA)
where:
Base-Base interactions energy: -462.817
where: short stacking energy: -214.886
Base-Backbone interact. energy: -0.810
local terms energy: -238.772283
where:
bonds (distance) C4'-P energy: -51.616
bonds (distance) P-C4' energy: -51.221
flat angles C4'-P-C4' energy: -50.949
flat angles P-C4'-P energy: -40.936
tors. eta vs tors. theta energy: -44.050
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -657.340581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.340581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.046807 (E_RNA)
where:
Base-Base interactions energy: -451.830
where: short stacking energy: -205.966
Base-Backbone interact. energy: 0.743
local terms energy: -206.960307
where:
bonds (distance) C4'-P energy: -42.142
bonds (distance) P-C4' energy: -56.918
flat angles C4'-P-C4' energy: -59.375
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -28.195
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -666.065832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.065832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.567029 (E_RNA)
where:
Base-Base interactions energy: -459.260
where: short stacking energy: -194.296
Base-Backbone interact. energy: 4.481
local terms energy: -211.787733
where:
bonds (distance) C4'-P energy: -42.755
bonds (distance) P-C4' energy: -47.959
flat angles C4'-P-C4' energy: -55.064
flat angles P-C4'-P energy: -33.209
tors. eta vs tors. theta energy: -32.800
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1079.233908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.233908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.479227 (E_RNA)
where:
Base-Base interactions energy: -748.474
where: short stacking energy: -315.458
Base-Backbone interact. energy: 0.484
local terms energy: -331.489128
where:
bonds (distance) C4'-P energy: -59.319
bonds (distance) P-C4' energy: -64.683
flat angles C4'-P-C4' energy: -70.996
flat angles P-C4'-P energy: -51.473
tors. eta vs tors. theta energy: -85.018
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1065.699589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.699589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.033789 (E_RNA)
where:
Base-Base interactions energy: -768.800
where: short stacking energy: -311.060
Base-Backbone interact. energy: -0.190
local terms energy: -297.043775
where:
bonds (distance) C4'-P energy: -55.885
bonds (distance) P-C4' energy: -60.925
flat angles C4'-P-C4' energy: -69.351
flat angles P-C4'-P energy: -36.411
tors. eta vs tors. theta energy: -74.470
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1015.039855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.039855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.106482 (E_RNA)
where:
Base-Base interactions energy: -693.739
where: short stacking energy: -315.688
Base-Backbone interact. energy: -1.993
local terms energy: -320.374764
where:
bonds (distance) C4'-P energy: -59.187
bonds (distance) P-C4' energy: -65.134
flat angles C4'-P-C4' energy: -63.933
flat angles P-C4'-P energy: -44.267
tors. eta vs tors. theta energy: -87.853
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -900.812766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.812766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.323864 (E_RNA)
where:
Base-Base interactions energy: -607.240
where: short stacking energy: -275.642
Base-Backbone interact. energy: 0.369
local terms energy: -294.453238
where:
bonds (distance) C4'-P energy: -61.155
bonds (distance) P-C4' energy: -59.034
flat angles C4'-P-C4' energy: -65.474
flat angles P-C4'-P energy: -34.182
tors. eta vs tors. theta energy: -74.608
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -858.286868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.286868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.468476 (E_RNA)
where:
Base-Base interactions energy: -583.966
where: short stacking energy: -245.310
Base-Backbone interact. energy: 0.034
local terms energy: -274.536311
where:
bonds (distance) C4'-P energy: -59.453
bonds (distance) P-C4' energy: -68.485
flat angles C4'-P-C4' energy: -53.828
flat angles P-C4'-P energy: -42.201
tors. eta vs tors. theta energy: -50.568
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -865.958915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.958915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.237523 (E_RNA)
where:
Base-Base interactions energy: -612.248
where: short stacking energy: -247.331
Base-Backbone interact. energy: 0.523
local terms energy: -254.512557
where:
bonds (distance) C4'-P energy: -44.025
bonds (distance) P-C4' energy: -43.858
flat angles C4'-P-C4' energy: -63.836
flat angles P-C4'-P energy: -44.476
tors. eta vs tors. theta energy: -58.317
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -775.994184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.994184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.474467 (E_RNA)
where:
Base-Base interactions energy: -525.678
where: short stacking energy: -231.417
Base-Backbone interact. energy: 0.557
local terms energy: -251.353882
where:
bonds (distance) C4'-P energy: -52.136
bonds (distance) P-C4' energy: -65.791
flat angles C4'-P-C4' energy: -57.749
flat angles P-C4'-P energy: -35.398
tors. eta vs tors. theta energy: -40.280
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -728.576683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.576683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.982108 (E_RNA)
where:
Base-Base interactions energy: -477.551
where: short stacking energy: -214.834
Base-Backbone interact. energy: -1.639
local terms energy: -249.791896
where:
bonds (distance) C4'-P energy: -51.244
bonds (distance) P-C4' energy: -58.394
flat angles C4'-P-C4' energy: -58.743
flat angles P-C4'-P energy: -40.149
tors. eta vs tors. theta energy: -41.262
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -669.273144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.273144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.465220 (E_RNA)
where:
Base-Base interactions energy: -441.594
where: short stacking energy: -184.702
Base-Backbone interact. energy: 1.431
local terms energy: -229.302339
where:
bonds (distance) C4'-P energy: -43.622
bonds (distance) P-C4' energy: -51.440
flat angles C4'-P-C4' energy: -56.328
flat angles P-C4'-P energy: -37.555
tors. eta vs tors. theta energy: -40.358
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -640.237677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.237677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.932314 (E_RNA)
where:
Base-Base interactions energy: -419.747
where: short stacking energy: -174.556
Base-Backbone interact. energy: 2.680
local terms energy: -223.864731
where:
bonds (distance) C4'-P energy: -60.251
bonds (distance) P-C4' energy: -56.109
flat angles C4'-P-C4' energy: -48.754
flat angles P-C4'-P energy: -27.396
tors. eta vs tors. theta energy: -31.355
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1087.857869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.857869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.246909 (E_RNA)
where:
Base-Base interactions energy: -755.074
where: short stacking energy: -317.359
Base-Backbone interact. energy: -1.394
local terms energy: -331.778734
where:
bonds (distance) C4'-P energy: -68.421
bonds (distance) P-C4' energy: -64.790
flat angles C4'-P-C4' energy: -67.606
flat angles P-C4'-P energy: -42.519
tors. eta vs tors. theta energy: -88.443
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1059.749989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.749989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.172398 (E_RNA)
where:
Base-Base interactions energy: -760.367
where: short stacking energy: -317.812
Base-Backbone interact. energy: -1.235
local terms energy: -298.570732
where:
bonds (distance) C4'-P energy: -54.660
bonds (distance) P-C4' energy: -62.640
flat angles C4'-P-C4' energy: -68.149
flat angles P-C4'-P energy: -45.827
tors. eta vs tors. theta energy: -67.295
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -983.316332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.316332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.977759 (E_RNA)
where:
Base-Base interactions energy: -692.618
where: short stacking energy: -296.360
Base-Backbone interact. energy: 0.926
local terms energy: -292.285156
where:
bonds (distance) C4'-P energy: -54.775
bonds (distance) P-C4' energy: -65.411
flat angles C4'-P-C4' energy: -62.334
flat angles P-C4'-P energy: -35.804
tors. eta vs tors. theta energy: -73.962
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -901.881068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.881068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.202206 (E_RNA)
where:
Base-Base interactions energy: -621.993
where: short stacking energy: -283.842
Base-Backbone interact. energy: 3.115
local terms energy: -283.323387
where:
bonds (distance) C4'-P energy: -46.985
bonds (distance) P-C4' energy: -59.043
flat angles C4'-P-C4' energy: -67.922
flat angles P-C4'-P energy: -43.697
tors. eta vs tors. theta energy: -65.677
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -868.462552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.462552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.873772 (E_RNA)
where:
Base-Base interactions energy: -586.084
where: short stacking energy: -262.102
Base-Backbone interact. energy: 2.520
local terms energy: -285.309711
where:
bonds (distance) C4'-P energy: -50.804
bonds (distance) P-C4' energy: -62.644
flat angles C4'-P-C4' energy: -64.940
flat angles P-C4'-P energy: -40.099
tors. eta vs tors. theta energy: -66.821
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -867.174148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.174148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.333506 (E_RNA)
where:
Base-Base interactions energy: -604.126
where: short stacking energy: -242.289
Base-Backbone interact. energy: 0.786
local terms energy: -263.993518
where:
bonds (distance) C4'-P energy: -51.923
bonds (distance) P-C4' energy: -69.703
flat angles C4'-P-C4' energy: -64.261
flat angles P-C4'-P energy: -30.415
tors. eta vs tors. theta energy: -47.691
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -772.228759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.228759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.689955 (E_RNA)
where:
Base-Base interactions energy: -532.591
where: short stacking energy: -217.301
Base-Backbone interact. energy: 1.433
local terms energy: -241.532291
where:
bonds (distance) C4'-P energy: -54.277
bonds (distance) P-C4' energy: -56.271
flat angles C4'-P-C4' energy: -58.111
flat angles P-C4'-P energy: -32.347
tors. eta vs tors. theta energy: -40.527
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -714.775201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.775201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.063764 (E_RNA)
where:
Base-Base interactions energy: -494.155
where: short stacking energy: -205.139
Base-Backbone interact. energy: -1.008
local terms energy: -221.901054
where:
bonds (distance) C4'-P energy: -41.412
bonds (distance) P-C4' energy: -54.696
flat angles C4'-P-C4' energy: -50.131
flat angles P-C4'-P energy: -31.005
tors. eta vs tors. theta energy: -44.657
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -681.845214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.845214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.181186 (E_RNA)
where:
Base-Base interactions energy: -453.681
where: short stacking energy: -183.957
Base-Backbone interact. energy: 2.273
local terms energy: -231.772770
where:
bonds (distance) C4'-P energy: -53.379
bonds (distance) P-C4' energy: -51.932
flat angles C4'-P-C4' energy: -55.848
flat angles P-C4'-P energy: -37.700
tors. eta vs tors. theta energy: -32.914
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -670.542404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.542404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.332466 (E_RNA)
where:
Base-Base interactions energy: -455.887
where: short stacking energy: -192.172
Base-Backbone interact. energy: 1.645
local terms energy: -218.090045
where:
bonds (distance) C4'-P energy: -44.915
bonds (distance) P-C4' energy: -51.122
flat angles C4'-P-C4' energy: -53.774
flat angles P-C4'-P energy: -36.338
tors. eta vs tors. theta energy: -31.941
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1073.020498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.020498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.368537 (E_RNA)
where:
Base-Base interactions energy: -732.274
where: short stacking energy: -309.427
Base-Backbone interact. energy: 1.244
local terms energy: -342.338463
where:
bonds (distance) C4'-P energy: -68.053
bonds (distance) P-C4' energy: -70.546
flat angles C4'-P-C4' energy: -77.549
flat angles P-C4'-P energy: -46.748
tors. eta vs tors. theta energy: -79.444
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1057.166012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.166012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.358429 (E_RNA)
where:
Base-Base interactions energy: -738.540
where: short stacking energy: -304.113
Base-Backbone interact. energy: -2.150
local terms energy: -316.668710
where:
bonds (distance) C4'-P energy: -63.770
bonds (distance) P-C4' energy: -62.816
flat angles C4'-P-C4' energy: -67.909
flat angles P-C4'-P energy: -51.509
tors. eta vs tors. theta energy: -70.665
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1010.518643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.518643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.664069 (E_RNA)
where:
Base-Base interactions energy: -701.999
where: short stacking energy: -300.553
Base-Backbone interact. energy: -1.459
local terms energy: -307.206506
where:
bonds (distance) C4'-P energy: -67.408
bonds (distance) P-C4' energy: -56.396
flat angles C4'-P-C4' energy: -67.478
flat angles P-C4'-P energy: -33.830
tors. eta vs tors. theta energy: -82.094
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -880.640342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.640342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.502746 (E_RNA)
where:
Base-Base interactions energy: -590.114
where: short stacking energy: -255.990
Base-Backbone interact. energy: -1.760
local terms energy: -289.629187
where:
bonds (distance) C4'-P energy: -58.004
bonds (distance) P-C4' energy: -60.942
flat angles C4'-P-C4' energy: -69.051
flat angles P-C4'-P energy: -41.679
tors. eta vs tors. theta energy: -59.954
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -891.226254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.226254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.733798 (E_RNA)
where:
Base-Base interactions energy: -613.451
where: short stacking energy: -273.422
Base-Backbone interact. energy: 3.177
local terms energy: -281.459809
where:
bonds (distance) C4'-P energy: -54.080
bonds (distance) P-C4' energy: -54.949
flat angles C4'-P-C4' energy: -72.299
flat angles P-C4'-P energy: -41.955
tors. eta vs tors. theta energy: -58.176
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -844.453001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.453001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.092253 (E_RNA)
where:
Base-Base interactions energy: -572.895
where: short stacking energy: -260.159
Base-Backbone interact. energy: -1.934
local terms energy: -273.263590
where:
bonds (distance) C4'-P energy: -59.172
bonds (distance) P-C4' energy: -47.123
flat angles C4'-P-C4' energy: -64.972
flat angles P-C4'-P energy: -31.530
tors. eta vs tors. theta energy: -70.467
Dist. restrs. and SS energy: 3.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -748.448245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.448245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.658418 (E_RNA)
where:
Base-Base interactions energy: -488.773
where: short stacking energy: -218.752
Base-Backbone interact. energy: -1.282
local terms energy: -261.604048
where:
bonds (distance) C4'-P energy: -58.970
bonds (distance) P-C4' energy: -62.828
flat angles C4'-P-C4' energy: -56.456
flat angles P-C4'-P energy: -46.897
tors. eta vs tors. theta energy: -36.453
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: 8, replica: 4
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -753.459483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.459483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.368290 (E_RNA)
where:
Base-Base interactions energy: -524.988
where: short stacking energy: -225.415
Base-Backbone interact. energy: -2.306
local terms energy: -227.074179
where:
bonds (distance) C4'-P energy: -44.564
bonds (distance) P-C4' energy: -55.897
flat angles C4'-P-C4' energy: -51.993
flat angles P-C4'-P energy: -32.478
tors. eta vs tors. theta energy: -42.142
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -680.222216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.222216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.924225 (E_RNA)
where:
Base-Base interactions energy: -448.871
where: short stacking energy: -203.844
Base-Backbone interact. energy: -0.137
local terms energy: -231.916680
where:
bonds (distance) C4'-P energy: -53.235
bonds (distance) P-C4' energy: -66.772
flat angles C4'-P-C4' energy: -45.058
flat angles P-C4'-P energy: -29.041
tors. eta vs tors. theta energy: -37.811
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -674.094636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.094636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.867597 (E_RNA)
where:
Base-Base interactions energy: -450.037
where: short stacking energy: -184.752
Base-Backbone interact. energy: 5.296
local terms energy: -230.126073
where:
bonds (distance) C4'-P energy: -48.693
bonds (distance) P-C4' energy: -68.439
flat angles C4'-P-C4' energy: -45.271
flat angles P-C4'-P energy: -29.996
tors. eta vs tors. theta energy: -37.729
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1043.072541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.072541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.631372 (E_RNA)
where:
Base-Base interactions energy: -716.785
where: short stacking energy: -281.463
Base-Backbone interact. energy: -2.094
local terms energy: -324.752516
where:
bonds (distance) C4'-P energy: -67.769
bonds (distance) P-C4' energy: -63.099
flat angles C4'-P-C4' energy: -59.448
flat angles P-C4'-P energy: -56.284
tors. eta vs tors. theta energy: -78.152
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1054.536116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.536116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.158886 (E_RNA)
where:
Base-Base interactions energy: -738.767
where: short stacking energy: -305.165
Base-Backbone interact. energy: 0.545
local terms energy: -316.936224
where:
bonds (distance) C4'-P energy: -61.008
bonds (distance) P-C4' energy: -65.434
flat angles C4'-P-C4' energy: -76.165
flat angles P-C4'-P energy: -42.382
tors. eta vs tors. theta energy: -71.948
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1007.000342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.000342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.096679 (E_RNA)
where:
Base-Base interactions energy: -706.890
where: short stacking energy: -283.542
Base-Backbone interact. energy: -1.958
local terms energy: -298.249291
where:
bonds (distance) C4'-P energy: -56.598
bonds (distance) P-C4' energy: -60.168
flat angles C4'-P-C4' energy: -68.080
flat angles P-C4'-P energy: -37.510
tors. eta vs tors. theta energy: -75.893
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -941.017043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.017043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.535160 (E_RNA)
where:
Base-Base interactions energy: -643.037
where: short stacking energy: -279.500
Base-Backbone interact. energy: -2.255
local terms energy: -299.242415
where:
bonds (distance) C4'-P energy: -61.563
bonds (distance) P-C4' energy: -61.001
flat angles C4'-P-C4' energy: -72.504
flat angles P-C4'-P energy: -43.736
tors. eta vs tors. theta energy: -60.438
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: 5, replica: 2
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -864.016835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.016835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.521102 (E_RNA)
where:
Base-Base interactions energy: -593.274
where: short stacking energy: -246.115
Base-Backbone interact. energy: -1.150
local terms energy: -270.097705
where:
bonds (distance) C4'-P energy: -62.005
bonds (distance) P-C4' energy: -61.522
flat angles C4'-P-C4' energy: -63.242
flat angles P-C4'-P energy: -31.360
tors. eta vs tors. theta energy: -51.969
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -840.223176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.223176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.471340 (E_RNA)
where:
Base-Base interactions energy: -575.403
where: short stacking energy: -232.283
Base-Backbone interact. energy: -4.334
local terms energy: -260.733778
where:
bonds (distance) C4'-P energy: -49.187
bonds (distance) P-C4' energy: -49.319
flat angles C4'-P-C4' energy: -71.844
flat angles P-C4'-P energy: -38.627
tors. eta vs tors. theta energy: -51.757
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -739.167630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.167630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.603795 (E_RNA)
where:
Base-Base interactions energy: -513.035
where: short stacking energy: -201.341
Base-Backbone interact. energy: -0.423
local terms energy: -226.145405
where:
bonds (distance) C4'-P energy: -45.704
bonds (distance) P-C4' energy: -55.105
flat angles C4'-P-C4' energy: -50.811
flat angles P-C4'-P energy: -39.214
tors. eta vs tors. theta energy: -35.311
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -713.713793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.713793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.956795 (E_RNA)
where:
Base-Base interactions energy: -481.359
where: short stacking energy: -199.934
Base-Backbone interact. energy: 0.703
local terms energy: -233.300346
where:
bonds (distance) C4'-P energy: -48.324
bonds (distance) P-C4' energy: -59.911
flat angles C4'-P-C4' energy: -63.436
flat angles P-C4'-P energy: -26.183
tors. eta vs tors. theta energy: -35.446
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -699.652271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.652271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.615241 (E_RNA)
where:
Base-Base interactions energy: -455.688
where: short stacking energy: -201.862
Base-Backbone interact. energy: -2.478
local terms energy: -242.450127
where:
bonds (distance) C4'-P energy: -57.111
bonds (distance) P-C4' energy: -65.469
flat angles C4'-P-C4' energy: -51.470
flat angles P-C4'-P energy: -38.046
tors. eta vs tors. theta energy: -30.354
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -664.698751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.698751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.088006 (E_RNA)
where:
Base-Base interactions energy: -459.420
where: short stacking energy: -194.118
Base-Backbone interact. energy: 1.961
local terms energy: -207.628764
where:
bonds (distance) C4'-P energy: -49.973
bonds (distance) P-C4' energy: -41.058
flat angles C4'-P-C4' energy: -54.508
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -44.446
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1067.603546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.603546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.918124 (E_RNA)
where:
Base-Base interactions energy: -757.154
where: short stacking energy: -319.995
Base-Backbone interact. energy: -0.171
local terms energy: -310.592637
where:
bonds (distance) C4'-P energy: -56.654
bonds (distance) P-C4' energy: -63.034
flat angles C4'-P-C4' energy: -65.810
flat angles P-C4'-P energy: -42.875
tors. eta vs tors. theta energy: -82.221
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1043.503422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.503422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.875951 (E_RNA)
where:
Base-Base interactions energy: -715.822
where: short stacking energy: -314.174
Base-Backbone interact. energy: -1.123
local terms energy: -329.930596
where:
bonds (distance) C4'-P energy: -62.156
bonds (distance) P-C4' energy: -63.296
flat angles C4'-P-C4' energy: -71.977
flat angles P-C4'-P energy: -44.562
tors. eta vs tors. theta energy: -87.939
Dist. restrs. and SS energy: 3.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1001.431680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.431680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.640531 (E_RNA)
where:
Base-Base interactions energy: -688.241
where: short stacking energy: -281.240
Base-Backbone interact. energy: -1.435
local terms energy: -311.965311
where:
bonds (distance) C4'-P energy: -60.073
bonds (distance) P-C4' energy: -61.377
flat angles C4'-P-C4' energy: -73.421
flat angles P-C4'-P energy: -44.637
tors. eta vs tors. theta energy: -72.457
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -933.802777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.802777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.290702 (E_RNA)
where:
Base-Base interactions energy: -657.279
where: short stacking energy: -272.655
Base-Backbone interact. energy: -2.108
local terms energy: -275.903943
where:
bonds (distance) C4'-P energy: -53.767
bonds (distance) P-C4' energy: -50.889
flat angles C4'-P-C4' energy: -63.942
flat angles P-C4'-P energy: -42.980
tors. eta vs tors. theta energy: -64.326
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -848.119019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.119019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.993434 (E_RNA)
where:
Base-Base interactions energy: -576.218
where: short stacking energy: -238.635
Base-Backbone interact. energy: 1.688
local terms energy: -276.463863
where:
bonds (distance) C4'-P energy: -63.743
bonds (distance) P-C4' energy: -58.514
flat angles C4'-P-C4' energy: -63.851
flat angles P-C4'-P energy: -41.380
tors. eta vs tors. theta energy: -48.976
Dist. restrs. and SS energy: 2.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -844.527802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.527802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.794952 (E_RNA)
where:
Base-Base interactions energy: -569.769
where: short stacking energy: -252.725
Base-Backbone interact. energy: -1.047
local terms energy: -273.978307
where:
bonds (distance) C4'-P energy: -54.798
bonds (distance) P-C4' energy: -59.370
flat angles C4'-P-C4' energy: -64.652
flat angles P-C4'-P energy: -39.533
tors. eta vs tors. theta energy: -55.625
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -771.264207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.264207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.414393 (E_RNA)
where:
Base-Base interactions energy: -510.402
where: short stacking energy: -216.304
Base-Backbone interact. energy: -2.162
local terms energy: -260.850423
where:
bonds (distance) C4'-P energy: -53.735
bonds (distance) P-C4' energy: -55.837
flat angles C4'-P-C4' energy: -59.771
flat angles P-C4'-P energy: -39.757
tors. eta vs tors. theta energy: -51.752
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -707.890477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.890477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.773015 (E_RNA)
where:
Base-Base interactions energy: -485.137
where: short stacking energy: -216.329
Base-Backbone interact. energy: 3.504
local terms energy: -227.140270
where:
bonds (distance) C4'-P energy: -48.756
bonds (distance) P-C4' energy: -51.874
flat angles C4'-P-C4' energy: -57.049
flat angles P-C4'-P energy: -31.861
tors. eta vs tors. theta energy: -37.601
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: 8
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -721.677252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.677252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.152512 (E_RNA)
where:
Base-Base interactions energy: -493.204
where: short stacking energy: -221.053
Base-Backbone interact. energy: 0.509
local terms energy: -229.457339
where:
bonds (distance) C4'-P energy: -47.551
bonds (distance) P-C4' energy: -49.804
flat angles C4'-P-C4' energy: -64.523
flat angles P-C4'-P energy: -39.760
tors. eta vs tors. theta energy: -27.820
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -656.457377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.457377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.632136 (E_RNA)
where:
Base-Base interactions energy: -449.319
where: short stacking energy: -195.998
Base-Backbone interact. energy: 0.661
local terms energy: -208.974355
where:
bonds (distance) C4'-P energy: -38.724
bonds (distance) P-C4' energy: -49.059
flat angles C4'-P-C4' energy: -49.463
flat angles P-C4'-P energy: -30.807
tors. eta vs tors. theta energy: -40.922
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1083.567068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.567068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.987313 (E_RNA)
where:
Base-Base interactions energy: -760.995
where: short stacking energy: -303.786
Base-Backbone interact. energy: -3.573
local terms energy: -319.420011
where:
bonds (distance) C4'-P energy: -68.921
bonds (distance) P-C4' energy: -60.878
flat angles C4'-P-C4' energy: -73.460
flat angles P-C4'-P energy: -42.850
tors. eta vs tors. theta energy: -73.311
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1054.315480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.315480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.817178 (E_RNA)
where:
Base-Base interactions energy: -736.187
where: short stacking energy: -310.666
Base-Backbone interact. energy: -4.035
local terms energy: -317.595382
where:
bonds (distance) C4'-P energy: -51.292
bonds (distance) P-C4' energy: -62.483
flat angles C4'-P-C4' energy: -68.085
flat angles P-C4'-P energy: -49.555
tors. eta vs tors. theta energy: -86.181
Dist. restrs. and SS energy: 3.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1010.251343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.251343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.706321 (E_RNA)
where:
Base-Base interactions energy: -693.136
where: short stacking energy: -287.688
Base-Backbone interact. energy: 3.113
local terms energy: -320.682852
where:
bonds (distance) C4'-P energy: -65.835
bonds (distance) P-C4' energy: -66.409
flat angles C4'-P-C4' energy: -70.211
flat angles P-C4'-P energy: -40.491
tors. eta vs tors. theta energy: -77.736
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -934.057589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.057589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.717036 (E_RNA)
where:
Base-Base interactions energy: -622.931
where: short stacking energy: -270.924
Base-Backbone interact. energy: -2.804
local terms energy: -310.981592
where:
bonds (distance) C4'-P energy: -57.961
bonds (distance) P-C4' energy: -71.986
flat angles C4'-P-C4' energy: -70.570
flat angles P-C4'-P energy: -38.392
tors. eta vs tors. theta energy: -72.072
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -868.728171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.728171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.028501 (E_RNA)
where:
Base-Base interactions energy: -606.675
where: short stacking energy: -243.853
Base-Backbone interact. energy: -2.644
local terms energy: -260.709114
where:
bonds (distance) C4'-P energy: -45.539
bonds (distance) P-C4' energy: -63.522
flat angles C4'-P-C4' energy: -67.446
flat angles P-C4'-P energy: -32.609
tors. eta vs tors. theta energy: -51.593
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -851.507397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.507397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.891501 (E_RNA)
where:
Base-Base interactions energy: -571.907
where: short stacking energy: -264.126
Base-Backbone interact. energy: 1.298
local terms energy: -281.283281
where:
bonds (distance) C4'-P energy: -54.526
bonds (distance) P-C4' energy: -64.785
flat angles C4'-P-C4' energy: -55.878
flat angles P-C4'-P energy: -35.120
tors. eta vs tors. theta energy: -70.973
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -749.843154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.843154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.419951 (E_RNA)
where:
Base-Base interactions energy: -513.916
where: short stacking energy: -219.986
Base-Backbone interact. energy: -1.209
local terms energy: -235.294573
where:
bonds (distance) C4'-P energy: -55.953
bonds (distance) P-C4' energy: -48.794
flat angles C4'-P-C4' energy: -54.307
flat angles P-C4'-P energy: -28.839
tors. eta vs tors. theta energy: -47.402
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -746.550511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.550511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.193476 (E_RNA)
where:
Base-Base interactions energy: -506.212
where: short stacking energy: -213.109
Base-Backbone interact. energy: 3.539
local terms energy: -244.520465
where:
bonds (distance) C4'-P energy: -53.121
bonds (distance) P-C4' energy: -56.511
flat angles C4'-P-C4' energy: -53.497
flat angles P-C4'-P energy: -33.197
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -705.628069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.628069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.957172 (E_RNA)
where:
Base-Base interactions energy: -482.121
where: short stacking energy: -210.219
Base-Backbone interact. energy: 1.023
local terms energy: -224.859550
where:
bonds (distance) C4'-P energy: -56.830
bonds (distance) P-C4' energy: -52.151
flat angles C4'-P-C4' energy: -47.072
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -41.193
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -644.566121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.566121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.497528 (E_RNA)
where:
Base-Base interactions energy: -424.795
where: short stacking energy: -182.484
Base-Backbone interact. energy: -1.502
local terms energy: -219.199959
where:
bonds (distance) C4'-P energy: -43.444
bonds (distance) P-C4' energy: -55.983
flat angles C4'-P-C4' energy: -52.512
flat angles P-C4'-P energy: -32.543
tors. eta vs tors. theta energy: -34.718
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1088.347608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.347608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.030104 (E_RNA)
where:
Base-Base interactions energy: -775.185
where: short stacking energy: -314.296
Base-Backbone interact. energy: -2.261
local terms energy: -311.583515
where:
bonds (distance) C4'-P energy: -58.799
bonds (distance) P-C4' energy: -67.274
flat angles C4'-P-C4' energy: -73.288
flat angles P-C4'-P energy: -41.422
tors. eta vs tors. theta energy: -70.800
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1044.206473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.206473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.602252 (E_RNA)
where:
Base-Base interactions energy: -735.567
where: short stacking energy: -310.064
Base-Backbone interact. energy: -0.208
local terms energy: -310.827235
where:
bonds (distance) C4'-P energy: -66.571
bonds (distance) P-C4' energy: -57.039
flat angles C4'-P-C4' energy: -71.138
flat angles P-C4'-P energy: -40.958
tors. eta vs tors. theta energy: -75.121
Dist. restrs. and SS energy: 2.396 (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: 310
Temperature: 1.000000
Total energy: -989.771336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.771336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.074863 (E_RNA)
where:
Base-Base interactions energy: -683.199
where: short stacking energy: -283.012
Base-Backbone interact. energy: -2.512
local terms energy: -304.364040
where:
bonds (distance) C4'-P energy: -57.394
bonds (distance) P-C4' energy: -63.950
flat angles C4'-P-C4' energy: -70.229
flat angles P-C4'-P energy: -41.504
tors. eta vs tors. theta energy: -71.286
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -928.975167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.975167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.767555 (E_RNA)
where:
Base-Base interactions energy: -643.978
where: short stacking energy: -288.915
Base-Backbone interact. energy: 0.222
local terms energy: -288.011467
where:
bonds (distance) C4'-P energy: -58.925
bonds (distance) P-C4' energy: -61.443
flat angles C4'-P-C4' energy: -66.789
flat angles P-C4'-P energy: -35.253
tors. eta vs tors. theta energy: -65.601
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -909.059173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.059173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.761042 (E_RNA)
where:
Base-Base interactions energy: -650.523
where: short stacking energy: -255.456
Base-Backbone interact. energy: 0.272
local terms energy: -259.510106
where:
bonds (distance) C4'-P energy: -53.320
bonds (distance) P-C4' energy: -40.433
flat angles C4'-P-C4' energy: -68.409
flat angles P-C4'-P energy: -36.675
tors. eta vs tors. theta energy: -60.672
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -816.713615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.713615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.086822 (E_RNA)
where:
Base-Base interactions energy: -572.636
where: short stacking energy: -234.967
Base-Backbone interact. energy: 0.589
local terms energy: -245.040134
where:
bonds (distance) C4'-P energy: -45.858
bonds (distance) P-C4' energy: -56.959
flat angles C4'-P-C4' energy: -56.121
flat angles P-C4'-P energy: -29.378
tors. eta vs tors. theta energy: -56.723
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -770.624051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.624051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.471962 (E_RNA)
where:
Base-Base interactions energy: -493.126
where: short stacking energy: -225.617
Base-Backbone interact. energy: -1.557
local terms energy: -276.789527
where:
bonds (distance) C4'-P energy: -58.720
bonds (distance) P-C4' energy: -56.928
flat angles C4'-P-C4' energy: -62.663
flat angles P-C4'-P energy: -44.466
tors. eta vs tors. theta energy: -54.011
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -714.835247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.835247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.293272 (E_RNA)
where:
Base-Base interactions energy: -487.720
where: short stacking energy: -217.497
Base-Backbone interact. energy: 0.719
local terms energy: -228.292630
where:
bonds (distance) C4'-P energy: -49.245
bonds (distance) P-C4' energy: -42.798
flat angles C4'-P-C4' energy: -58.125
flat angles P-C4'-P energy: -27.691
tors. eta vs tors. theta energy: -50.434
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -746.451129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.451129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.765910 (E_RNA)
where:
Base-Base interactions energy: -508.318
where: short stacking energy: -222.467
Base-Backbone interact. energy: -2.068
local terms energy: -237.379967
where:
bonds (distance) C4'-P energy: -47.340
bonds (distance) P-C4' energy: -57.821
flat angles C4'-P-C4' energy: -55.977
flat angles P-C4'-P energy: -34.707
tors. eta vs tors. theta energy: -41.535
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -646.422421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.422421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.177712 (E_RNA)
where:
Base-Base interactions energy: -437.370
where: short stacking energy: -195.227
Base-Backbone interact. energy: 3.069
local terms energy: -212.876827
where:
bonds (distance) C4'-P energy: -44.796
bonds (distance) P-C4' energy: -59.627
flat angles C4'-P-C4' energy: -45.835
flat angles P-C4'-P energy: -26.617
tors. eta vs tors. theta energy: -36.003
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1105.742266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.742266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.202408 (E_RNA)
where:
Base-Base interactions energy: -774.633
where: short stacking energy: -315.802
Base-Backbone interact. energy: -1.108
local terms energy: -330.460834
where:
bonds (distance) C4'-P energy: -65.784
bonds (distance) P-C4' energy: -62.657
flat angles C4'-P-C4' energy: -71.367
flat angles P-C4'-P energy: -48.184
tors. eta vs tors. theta energy: -82.470
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1029.839588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.839588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.261339 (E_RNA)
where:
Base-Base interactions energy: -726.324
where: short stacking energy: -310.058
Base-Backbone interact. energy: 1.560
local terms energy: -305.497122
where:
bonds (distance) C4'-P energy: -51.060
bonds (distance) P-C4' energy: -67.076
flat angles C4'-P-C4' energy: -66.913
flat angles P-C4'-P energy: -46.278
tors. eta vs tors. theta energy: -74.170
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1019.522442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.522442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.242398 (E_RNA)
where:
Base-Base interactions energy: -702.800
where: short stacking energy: -304.579
Base-Backbone interact. energy: -0.543
local terms energy: -318.899434
where:
bonds (distance) C4'-P energy: -61.064
bonds (distance) P-C4' energy: -64.988
flat angles C4'-P-C4' energy: -63.864
flat angles P-C4'-P energy: -42.091
tors. eta vs tors. theta energy: -86.893
Dist. restrs. and SS energy: 2.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -949.254933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.254933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.508030 (E_RNA)
where:
Base-Base interactions energy: -664.522
where: short stacking energy: -292.955
Base-Backbone interact. energy: -0.733
local terms energy: -287.253747
where:
bonds (distance) C4'-P energy: -57.948
bonds (distance) P-C4' energy: -56.122
flat angles C4'-P-C4' energy: -67.924
flat angles P-C4'-P energy: -34.954
tors. eta vs tors. theta energy: -70.306
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -904.922541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.922541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.975981 (E_RNA)
where:
Base-Base interactions energy: -634.044
where: short stacking energy: -257.290
Base-Backbone interact. energy: 1.307
local terms energy: -273.238918
where:
bonds (distance) C4'-P energy: -57.279
bonds (distance) P-C4' energy: -58.918
flat angles C4'-P-C4' energy: -60.412
flat angles P-C4'-P energy: -30.054
tors. eta vs tors. theta energy: -66.577
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -803.666708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.666708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.581764 (E_RNA)
where:
Base-Base interactions energy: -541.416
where: short stacking energy: -240.502
Base-Backbone interact. energy: -2.086
local terms energy: -261.080438
where:
bonds (distance) C4'-P energy: -58.945
bonds (distance) P-C4' energy: -48.348
flat angles C4'-P-C4' energy: -64.676
flat angles P-C4'-P energy: -37.813
tors. eta vs tors. theta energy: -51.297
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -771.988522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.988522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.335308 (E_RNA)
where:
Base-Base interactions energy: -522.188
where: short stacking energy: -243.846
Base-Backbone interact. energy: -1.223
local terms energy: -248.925060
where:
bonds (distance) C4'-P energy: -64.175
bonds (distance) P-C4' energy: -45.677
flat angles C4'-P-C4' energy: -50.175
flat angles P-C4'-P energy: -33.688
tors. eta vs tors. theta energy: -55.211
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -735.567232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.567232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.327223 (E_RNA)
where:
Base-Base interactions energy: -514.075
where: short stacking energy: -216.075
Base-Backbone interact. energy: -1.917
local terms energy: -220.335383
where:
bonds (distance) C4'-P energy: -56.649
bonds (distance) P-C4' energy: -41.160
flat angles C4'-P-C4' energy: -47.838
flat angles P-C4'-P energy: -36.475
tors. eta vs tors. theta energy: -38.212
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -691.622417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.622417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.531979 (E_RNA)
where:
Base-Base interactions energy: -484.618
where: short stacking energy: -200.359
Base-Backbone interact. energy: -2.793
local terms energy: -207.121587
where:
bonds (distance) C4'-P energy: -47.389
bonds (distance) P-C4' energy: -50.913
flat angles C4'-P-C4' energy: -55.502
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -29.150
Dist. restrs. and SS energy: 2.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -657.000343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.000343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.363817 (E_RNA)
where:
Base-Base interactions energy: -440.545
where: short stacking energy: -192.423
Base-Backbone interact. energy: -0.996
local terms energy: -216.822441
where:
bonds (distance) C4'-P energy: -42.036
bonds (distance) P-C4' energy: -60.437
flat angles C4'-P-C4' energy: -61.068
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -39.985
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1105.299489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.299489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.699190 (E_RNA)
where:
Base-Base interactions energy: -781.180
where: short stacking energy: -341.029
Base-Backbone interact. energy: 0.510
local terms energy: -325.029566
where:
bonds (distance) C4'-P energy: -62.058
bonds (distance) P-C4' energy: -68.865
flat angles C4'-P-C4' energy: -65.598
flat angles P-C4'-P energy: -44.689
tors. eta vs tors. theta energy: -83.820
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1016.160415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.160415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.347677 (E_RNA)
where:
Base-Base interactions energy: -710.462
where: short stacking energy: -295.068
Base-Backbone interact. energy: 0.738
local terms energy: -306.623788
where:
bonds (distance) C4'-P energy: -61.470
bonds (distance) P-C4' energy: -57.157
flat angles C4'-P-C4' energy: -70.313
flat angles P-C4'-P energy: -44.916
tors. eta vs tors. theta energy: -72.768
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1017.919858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.919858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.872513 (E_RNA)
where:
Base-Base interactions energy: -720.611
where: short stacking energy: -308.748
Base-Backbone interact. energy: -0.912
local terms energy: -298.349498
where:
bonds (distance) C4'-P energy: -46.491
bonds (distance) P-C4' energy: -54.798
flat angles C4'-P-C4' energy: -70.487
flat angles P-C4'-P energy: -50.645
tors. eta vs tors. theta energy: -75.929
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -942.700733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.700733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.827205 (E_RNA)
where:
Base-Base interactions energy: -635.899
where: short stacking energy: -274.383
Base-Backbone interact. energy: 0.775
local terms energy: -307.702874
where:
bonds (distance) C4'-P energy: -62.669
bonds (distance) P-C4' energy: -59.303
flat angles C4'-P-C4' energy: -63.234
flat angles P-C4'-P energy: -49.188
tors. eta vs tors. theta energy: -73.308
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -896.812551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.812551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.207743 (E_RNA)
where:
Base-Base interactions energy: -616.334
where: short stacking energy: -250.705
Base-Backbone interact. energy: -0.253
local terms energy: -280.620981
where:
bonds (distance) C4'-P energy: -52.952
bonds (distance) P-C4' energy: -56.583
flat angles C4'-P-C4' energy: -67.020
flat angles P-C4'-P energy: -41.618
tors. eta vs tors. theta energy: -62.447
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -767.962264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.962264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.166138 (E_RNA)
where:
Base-Base interactions energy: -523.743
where: short stacking energy: -245.370
Base-Backbone interact. energy: -1.529
local terms energy: -242.894301
where:
bonds (distance) C4'-P energy: -40.434
bonds (distance) P-C4' energy: -62.673
flat angles C4'-P-C4' energy: -54.543
flat angles P-C4'-P energy: -35.210
tors. eta vs tors. theta energy: -50.035
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -780.754435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.754435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.577090 (E_RNA)
where:
Base-Base interactions energy: -527.309
where: short stacking energy: -243.353
Base-Backbone interact. energy: -0.416
local terms energy: -253.852224
where:
bonds (distance) C4'-P energy: -44.286
bonds (distance) P-C4' energy: -55.375
flat angles C4'-P-C4' energy: -60.762
flat angles P-C4'-P energy: -33.539
tors. eta vs tors. theta energy: -59.890
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -720.862014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.862014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.166391 (E_RNA)
where:
Base-Base interactions energy: -479.116
where: short stacking energy: -194.598
Base-Backbone interact. energy: 3.330
local terms energy: -247.380381
where:
bonds (distance) C4'-P energy: -52.337
bonds (distance) P-C4' energy: -65.039
flat angles C4'-P-C4' energy: -55.045
flat angles P-C4'-P energy: -35.583
tors. eta vs tors. theta energy: -39.377
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -698.588008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.588008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.600626 (E_RNA)
where:
Base-Base interactions energy: -460.572
where: short stacking energy: -208.471
Base-Backbone interact. energy: -3.362
local terms energy: -235.666503
where:
bonds (distance) C4'-P energy: -47.222
bonds (distance) P-C4' energy: -57.163
flat angles C4'-P-C4' energy: -60.471
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -47.874
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -664.998560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.998560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.662179 (E_RNA)
where:
Base-Base interactions energy: -447.990
where: short stacking energy: -190.798
Base-Backbone interact. energy: -0.527
local terms energy: -218.145343
where:
bonds (distance) C4'-P energy: -38.716
bonds (distance) P-C4' energy: -57.890
flat angles C4'-P-C4' energy: -50.764
flat angles P-C4'-P energy: -39.729
tors. eta vs tors. theta energy: -31.047
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1094.277487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.277487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.446351 (E_RNA)
where:
Base-Base interactions energy: -778.729
where: short stacking energy: -332.804
Base-Backbone interact. energy: -0.970
local terms energy: -314.746612
where:
bonds (distance) C4'-P energy: -58.952
bonds (distance) P-C4' energy: -57.718
flat angles C4'-P-C4' energy: -72.612
flat angles P-C4'-P energy: -44.147
tors. eta vs tors. theta energy: -81.317
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1003.048338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.048338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.274247 (E_RNA)
where:
Base-Base interactions energy: -689.801
where: short stacking energy: -307.383
Base-Backbone interact. energy: -0.871
local terms energy: -312.603083
where:
bonds (distance) C4'-P energy: -53.895
bonds (distance) P-C4' energy: -62.958
flat angles C4'-P-C4' energy: -62.889
flat angles P-C4'-P energy: -56.279
tors. eta vs tors. theta energy: -76.583
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1034.938750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.591725 (E_RNA)
where:
Base-Base interactions energy: -718.779
where: short stacking energy: -307.315
Base-Backbone interact. energy: 3.257
local terms energy: -323.069705
where:
bonds (distance) C4'-P energy: -65.049
bonds (distance) P-C4' energy: -63.838
flat angles C4'-P-C4' energy: -72.344
flat angles P-C4'-P energy: -43.309
tors. eta vs tors. theta energy: -78.530
Dist. restrs. and SS energy: 3.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -933.800072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.800072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.082670 (E_RNA)
where:
Base-Base interactions energy: -649.814
where: short stacking energy: -284.206
Base-Backbone interact. energy: 1.470
local terms energy: -289.738845
where:
bonds (distance) C4'-P energy: -56.524
bonds (distance) P-C4' energy: -65.215
flat angles C4'-P-C4' energy: -51.197
flat angles P-C4'-P energy: -44.879
tors. eta vs tors. theta energy: -71.925
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: 5, replica: 5
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -894.895324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.895324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.583262 (E_RNA)
where:
Base-Base interactions energy: -582.883
where: short stacking energy: -261.377
Base-Backbone interact. energy: -0.814
local terms energy: -311.886370
where:
bonds (distance) C4'-P energy: -61.978
bonds (distance) P-C4' energy: -78.130
flat angles C4'-P-C4' energy: -64.104
flat angles P-C4'-P energy: -45.000
tors. eta vs tors. theta energy: -62.675
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -808.214538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.214538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.416029 (E_RNA)
where:
Base-Base interactions energy: -536.350
where: short stacking energy: -231.985
Base-Backbone interact. energy: 2.839
local terms energy: -274.904619
where:
bonds (distance) C4'-P energy: -58.973
bonds (distance) P-C4' energy: -60.048
flat angles C4'-P-C4' energy: -70.286
flat angles P-C4'-P energy: -33.161
tors. eta vs tors. theta energy: -52.437
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -763.061886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.061886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.344766 (E_RNA)
where:
Base-Base interactions energy: -509.510
where: short stacking energy: -203.501
Base-Backbone interact. energy: -0.594
local terms energy: -254.241113
where:
bonds (distance) C4'-P energy: -65.794
bonds (distance) P-C4' energy: -56.117
flat angles C4'-P-C4' energy: -53.812
flat angles P-C4'-P energy: -40.546
tors. eta vs tors. theta energy: -37.973
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -700.817860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.817860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.292823 (E_RNA)
where:
Base-Base interactions energy: -456.229
where: short stacking energy: -189.441
Base-Backbone interact. energy: -2.375
local terms energy: -242.689420
where:
bonds (distance) C4'-P energy: -58.435
bonds (distance) P-C4' energy: -64.328
flat angles C4'-P-C4' energy: -53.026
flat angles P-C4'-P energy: -40.009
tors. eta vs tors. theta energy: -26.892
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -687.469990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.469990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.791092 (E_RNA)
where:
Base-Base interactions energy: -446.341
where: short stacking energy: -180.003
Base-Backbone interact. energy: -0.103
local terms energy: -242.347751
where:
bonds (distance) C4'-P energy: -61.189
bonds (distance) P-C4' energy: -54.845
flat angles C4'-P-C4' energy: -58.761
flat angles P-C4'-P energy: -33.083
tors. eta vs tors. theta energy: -34.469
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -668.814116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.814116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.087952 (E_RNA)
where:
Base-Base interactions energy: -448.024
where: short stacking energy: -190.082
Base-Backbone interact. energy: 0.155
local terms energy: -222.218733
where:
bonds (distance) C4'-P energy: -44.536
bonds (distance) P-C4' energy: -50.165
flat angles C4'-P-C4' energy: -62.092
flat angles P-C4'-P energy: -31.728
tors. eta vs tors. theta energy: -33.698
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1093.280385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.280385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.383047 (E_RNA)
where:
Base-Base interactions energy: -756.238
where: short stacking energy: -315.828
Base-Backbone interact. energy: -3.709
local terms energy: -333.436172
where:
bonds (distance) C4'-P energy: -58.820
bonds (distance) P-C4' energy: -67.062
flat angles C4'-P-C4' energy: -74.744
flat angles P-C4'-P energy: -55.345
tors. eta vs tors. theta energy: -77.465
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1021.301766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.301766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.682178 (E_RNA)
where:
Base-Base interactions energy: -702.209
where: short stacking energy: -290.199
Base-Backbone interact. energy: -1.002
local terms energy: -318.471382
where:
bonds (distance) C4'-P energy: -63.723
bonds (distance) P-C4' energy: -66.931
flat angles C4'-P-C4' energy: -66.924
flat angles P-C4'-P energy: -46.446
tors. eta vs tors. theta energy: -74.446
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1031.205297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.205297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.823254 (E_RNA)
where:
Base-Base interactions energy: -719.977
where: short stacking energy: -314.802
Base-Backbone interact. energy: -0.493
local terms energy: -314.354066
where:
bonds (distance) C4'-P energy: -57.643
bonds (distance) P-C4' energy: -72.184
flat angles C4'-P-C4' energy: -69.531
flat angles P-C4'-P energy: -42.631
tors. eta vs tors. theta energy: -72.366
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: 4, replica: 1
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -955.958443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.958443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.501848 (E_RNA)
where:
Base-Base interactions energy: -653.500
where: short stacking energy: -274.767
Base-Backbone interact. energy: -0.757
local terms energy: -304.244944
where:
bonds (distance) C4'-P energy: -56.598
bonds (distance) P-C4' energy: -62.924
flat angles C4'-P-C4' energy: -72.475
flat angles P-C4'-P energy: -38.850
tors. eta vs tors. theta energy: -73.398
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: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -899.325418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.325418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.858057 (E_RNA)
where:
Base-Base interactions energy: -621.141
where: short stacking energy: -269.879
Base-Backbone interact. energy: 0.367
local terms energy: -279.083481
where:
bonds (distance) C4'-P energy: -65.039
bonds (distance) P-C4' energy: -49.504
flat angles C4'-P-C4' energy: -63.632
flat angles P-C4'-P energy: -36.140
tors. eta vs tors. theta energy: -64.768
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -810.474056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.474056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.663986 (E_RNA)
where:
Base-Base interactions energy: -541.337
where: short stacking energy: -237.569
Base-Backbone interact. energy: 0.237
local terms energy: -269.563782
where:
bonds (distance) C4'-P energy: -65.640
bonds (distance) P-C4' energy: -51.904
flat angles C4'-P-C4' energy: -61.716
flat angles P-C4'-P energy: -38.721
tors. eta vs tors. theta energy: -51.582
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -759.406502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.406502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.259113 (E_RNA)
where:
Base-Base interactions energy: -493.894
where: short stacking energy: -216.917
Base-Backbone interact. energy: 3.250
local terms energy: -269.614518
where:
bonds (distance) C4'-P energy: -53.415
bonds (distance) P-C4' energy: -63.341
flat angles C4'-P-C4' energy: -62.558
flat angles P-C4'-P energy: -44.076
tors. eta vs tors. theta energy: -46.225
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -721.900389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.900389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.312410 (E_RNA)
where:
Base-Base interactions energy: -491.759
where: short stacking energy: -213.856
Base-Backbone interact. energy: -2.379
local terms energy: -228.174179
where:
bonds (distance) C4'-P energy: -52.986
bonds (distance) P-C4' energy: -55.536
flat angles C4'-P-C4' energy: -49.082
flat angles P-C4'-P energy: -32.087
tors. eta vs tors. theta energy: -38.484
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -713.849600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.849600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.146076 (E_RNA)
where:
Base-Base interactions energy: -469.314
where: short stacking energy: -207.007
Base-Backbone interact. energy: -0.391
local terms energy: -244.440713
where:
bonds (distance) C4'-P energy: -61.358
bonds (distance) P-C4' energy: -58.501
flat angles C4'-P-C4' energy: -50.753
flat angles P-C4'-P energy: -30.769
tors. eta vs tors. theta energy: -43.059
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -673.824212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.824212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.193871 (E_RNA)
where:
Base-Base interactions energy: -459.085
where: short stacking energy: -185.289
Base-Backbone interact. energy: -1.499
local terms energy: -213.610088
where:
bonds (distance) C4'-P energy: -50.672
bonds (distance) P-C4' energy: -44.692
flat angles C4'-P-C4' energy: -49.831
flat angles P-C4'-P energy: -35.828
tors. eta vs tors. theta energy: -32.588
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1095.230901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.230901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.480884 (E_RNA)
where:
Base-Base interactions energy: -772.726
where: short stacking energy: -321.404
Base-Backbone interact. energy: -2.434
local terms energy: -320.321290
where:
bonds (distance) C4'-P energy: -60.278
bonds (distance) P-C4' energy: -66.901
flat angles C4'-P-C4' energy: -73.961
flat angles P-C4'-P energy: -40.430
tors. eta vs tors. theta energy: -78.751
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1046.069992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.069992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.646183 (E_RNA)
where:
Base-Base interactions energy: -706.692
where: short stacking energy: -312.563
Base-Backbone interact. energy: 0.256
local terms energy: -343.210207
where:
bonds (distance) C4'-P energy: -67.196
bonds (distance) P-C4' energy: -64.138
flat angles C4'-P-C4' energy: -71.320
flat angles P-C4'-P energy: -54.360
tors. eta vs tors. theta energy: -86.196
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: 3, replica: 3
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -996.579541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.579541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.126080 (E_RNA)
where:
Base-Base interactions energy: -692.109
where: short stacking energy: -288.010
Base-Backbone interact. energy: -1.081
local terms energy: -303.935984
where:
bonds (distance) C4'-P energy: -59.678
bonds (distance) P-C4' energy: -62.599
flat angles C4'-P-C4' energy: -70.453
flat angles P-C4'-P energy: -40.804
tors. eta vs tors. theta energy: -70.402
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -926.077226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.077226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.445188 (E_RNA)
where:
Base-Base interactions energy: -634.106
where: short stacking energy: -264.351
Base-Backbone interact. energy: -2.089
local terms energy: -293.249698
where:
bonds (distance) C4'-P energy: -61.263
bonds (distance) P-C4' energy: -59.704
flat angles C4'-P-C4' energy: -62.777
flat angles P-C4'-P energy: -36.479
tors. eta vs tors. theta energy: -73.027
Dist. restrs. and SS energy: 3.368 (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: 315
Temperature: 1.100000
Total energy: -880.556859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.556859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.745872 (E_RNA)
where:
Base-Base interactions energy: -604.127
where: short stacking energy: -267.487
Base-Backbone interact. energy: 0.105
local terms energy: -276.724322
where:
bonds (distance) C4'-P energy: -61.416
bonds (distance) P-C4' energy: -44.174
flat angles C4'-P-C4' energy: -66.936
flat angles P-C4'-P energy: -37.655
tors. eta vs tors. theta energy: -66.543
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -759.899884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.899884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.828506 (E_RNA)
where:
Base-Base interactions energy: -497.270
where: short stacking energy: -225.451
Base-Backbone interact. energy: -1.960
local terms energy: -261.598418
where:
bonds (distance) C4'-P energy: -44.722
bonds (distance) P-C4' energy: -59.117
flat angles C4'-P-C4' energy: -62.788
flat angles P-C4'-P energy: -38.371
tors. eta vs tors. theta energy: -56.600
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -768.720007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.720007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.232612 (E_RNA)
where:
Base-Base interactions energy: -535.926
where: short stacking energy: -223.264
Base-Backbone interact. energy: -0.786
local terms energy: -232.520887
where:
bonds (distance) C4'-P energy: -49.873
bonds (distance) P-C4' energy: -35.765
flat angles C4'-P-C4' energy: -58.883
flat angles P-C4'-P energy: -44.114
tors. eta vs tors. theta energy: -43.886
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -750.569409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.569409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.868357 (E_RNA)
where:
Base-Base interactions energy: -505.776
where: short stacking energy: -209.418
Base-Backbone interact. energy: -0.965
local terms energy: -244.127051
where:
bonds (distance) C4'-P energy: -58.117
bonds (distance) P-C4' energy: -63.930
flat angles C4'-P-C4' energy: -53.354
flat angles P-C4'-P energy: -31.829
tors. eta vs tors. theta energy: -36.898
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -705.597237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.597237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.580005 (E_RNA)
where:
Base-Base interactions energy: -498.820
where: short stacking energy: -216.426
Base-Backbone interact. energy: 0.285
local terms energy: -208.045618
where:
bonds (distance) C4'-P energy: -44.785
bonds (distance) P-C4' energy: -39.401
flat angles C4'-P-C4' energy: -51.492
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -47.143
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: 10, replica: 4
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -647.862376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.862376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.243336 (E_RNA)
where:
Base-Base interactions energy: -443.372
where: short stacking energy: -181.504
Base-Backbone interact. energy: 0.733
local terms energy: -206.603677
where:
bonds (distance) C4'-P energy: -48.155
bonds (distance) P-C4' energy: -45.880
flat angles C4'-P-C4' energy: -49.707
flat angles P-C4'-P energy: -33.278
tors. eta vs tors. theta energy: -29.585
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1059.268965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.268965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.818885 (E_RNA)
where:
Base-Base interactions energy: -733.202
where: short stacking energy: -305.654
Base-Backbone interact. energy: -0.567
local terms energy: -326.050584
where:
bonds (distance) C4'-P energy: -65.500
bonds (distance) P-C4' energy: -59.912
flat angles C4'-P-C4' energy: -69.980
flat angles P-C4'-P energy: -46.632
tors. eta vs tors. theta energy: -84.026
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1069.891294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.891294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.224953 (E_RNA)
where:
Base-Base interactions energy: -758.376
where: short stacking energy: -333.688
Base-Backbone interact. energy: -0.109
local terms energy: -311.739035
where:
bonds (distance) C4'-P energy: -57.011
bonds (distance) P-C4' energy: -65.378
flat angles C4'-P-C4' energy: -69.967
flat angles P-C4'-P energy: -39.462
tors. eta vs tors. theta energy: -79.921
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -984.718015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.718015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.357288 (E_RNA)
where:
Base-Base interactions energy: -679.953
where: short stacking energy: -288.609
Base-Backbone interact. energy: -1.672
local terms energy: -303.732687
where:
bonds (distance) C4'-P energy: -51.511
bonds (distance) P-C4' energy: -64.429
flat angles C4'-P-C4' energy: -71.454
flat angles P-C4'-P energy: -54.243
tors. eta vs tors. theta energy: -62.097
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -935.330206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.330206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.132307 (E_RNA)
where:
Base-Base interactions energy: -637.489
where: short stacking energy: -268.507
Base-Backbone interact. energy: -0.847
local terms energy: -299.796231
where:
bonds (distance) C4'-P energy: -55.792
bonds (distance) P-C4' energy: -62.795
flat angles C4'-P-C4' energy: -62.183
flat angles P-C4'-P energy: -41.990
tors. eta vs tors. theta energy: -77.035
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -866.589463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.589463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.030599 (E_RNA)
where:
Base-Base interactions energy: -583.237
where: short stacking energy: -268.730
Base-Backbone interact. energy: 2.883
local terms energy: -289.676278
where:
bonds (distance) C4'-P energy: -56.904
bonds (distance) P-C4' energy: -63.543
flat angles C4'-P-C4' energy: -64.145
flat angles P-C4'-P energy: -41.975
tors. eta vs tors. theta energy: -63.109
Dist. restrs. and SS energy: 3.441 (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: 7
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -812.157753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.157753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.558620 (E_RNA)
where:
Base-Base interactions energy: -540.605
where: short stacking energy: -230.061
Base-Backbone interact. energy: 7.656
local terms energy: -279.610156
where:
bonds (distance) C4'-P energy: -55.545
bonds (distance) P-C4' energy: -53.148
flat angles C4'-P-C4' energy: -66.120
flat angles P-C4'-P energy: -38.955
tors. eta vs tors. theta energy: -65.842
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -753.870410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.870410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.416982 (E_RNA)
where:
Base-Base interactions energy: -511.255
where: short stacking energy: -226.779
Base-Backbone interact. energy: 2.324
local terms energy: -245.486213
where:
bonds (distance) C4'-P energy: -59.743
bonds (distance) P-C4' energy: -57.228
flat angles C4'-P-C4' energy: -59.883
flat angles P-C4'-P energy: -26.978
tors. eta vs tors. theta energy: -41.654
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -767.530694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.530694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.447527 (E_RNA)
where:
Base-Base interactions energy: -528.731
where: short stacking energy: -222.238
Base-Backbone interact. energy: -0.897
local terms energy: -238.819188
where:
bonds (distance) C4'-P energy: -53.395
bonds (distance) P-C4' energy: -57.141
flat angles C4'-P-C4' energy: -61.512
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -41.547
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -712.125414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.125414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.831518 (E_RNA)
where:
Base-Base interactions energy: -481.349
where: short stacking energy: -210.206
Base-Backbone interact. energy: 0.621
local terms energy: -232.103308
where:
bonds (distance) C4'-P energy: -54.210
bonds (distance) P-C4' energy: -48.860
flat angles C4'-P-C4' energy: -48.767
flat angles P-C4'-P energy: -33.933
tors. eta vs tors. theta energy: -46.333
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -678.341285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.341285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.719262 (E_RNA)
where:
Base-Base interactions energy: -463.017
where: short stacking energy: -200.366
Base-Backbone interact. energy: -0.582
local terms energy: -215.120132
where:
bonds (distance) C4'-P energy: -43.195
bonds (distance) P-C4' energy: -44.044
flat angles C4'-P-C4' energy: -55.165
flat angles P-C4'-P energy: -40.081
tors. eta vs tors. theta energy: -32.634
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1071.803767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.803767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.682594 (E_RNA)
where:
Base-Base interactions energy: -740.615
where: short stacking energy: -313.481
Base-Backbone interact. energy: 1.340
local terms energy: -336.408055
where:
bonds (distance) C4'-P energy: -65.877
bonds (distance) P-C4' energy: -66.788
flat angles C4'-P-C4' energy: -77.654
flat angles P-C4'-P energy: -44.309
tors. eta vs tors. theta energy: -81.780
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: 6
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1075.142704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.142704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.852504 (E_RNA)
where:
Base-Base interactions energy: -735.588
where: short stacking energy: -319.035
Base-Backbone interact. energy: -1.811
local terms energy: -338.454285
where:
bonds (distance) C4'-P energy: -65.308
bonds (distance) P-C4' energy: -71.330
flat angles C4'-P-C4' energy: -70.004
flat angles P-C4'-P energy: -48.801
tors. eta vs tors. theta energy: -83.012
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -955.269248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.269248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.459667 (E_RNA)
where:
Base-Base interactions energy: -664.443
where: short stacking energy: -269.625
Base-Backbone interact. energy: -0.912
local terms energy: -290.105424
where:
bonds (distance) C4'-P energy: -58.763
bonds (distance) P-C4' energy: -69.862
flat angles C4'-P-C4' energy: -60.202
flat angles P-C4'-P energy: -40.280
tors. eta vs tors. theta energy: -60.998
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -921.913163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.913163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.253748 (E_RNA)
where:
Base-Base interactions energy: -615.114
where: short stacking energy: -255.652
Base-Backbone interact. energy: 1.536
local terms energy: -308.675413
where:
bonds (distance) C4'-P energy: -61.843
bonds (distance) P-C4' energy: -63.930
flat angles C4'-P-C4' energy: -70.449
flat angles P-C4'-P energy: -44.928
tors. eta vs tors. theta energy: -67.525
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -896.320391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.320391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.793347 (E_RNA)
where:
Base-Base interactions energy: -616.799
where: short stacking energy: -256.579
Base-Backbone interact. energy: -1.334
local terms energy: -278.660854
where:
bonds (distance) C4'-P energy: -60.724
bonds (distance) P-C4' energy: -62.510
flat angles C4'-P-C4' energy: -65.008
flat angles P-C4'-P energy: -31.141
tors. eta vs tors. theta energy: -59.278
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -791.273668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.273668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.909304 (E_RNA)
where:
Base-Base interactions energy: -520.626
where: short stacking energy: -216.770
Base-Backbone interact. energy: 1.632
local terms energy: -272.915671
where:
bonds (distance) C4'-P energy: -55.567
bonds (distance) P-C4' energy: -65.057
flat angles C4'-P-C4' energy: -62.517
flat angles P-C4'-P energy: -42.550
tors. eta vs tors. theta energy: -47.224
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -779.434851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.434851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.549524 (E_RNA)
where:
Base-Base interactions energy: -528.804
where: short stacking energy: -231.489
Base-Backbone interact. energy: -0.800
local terms energy: -250.945271
where:
bonds (distance) C4'-P energy: -51.434
bonds (distance) P-C4' energy: -42.357
flat angles C4'-P-C4' energy: -76.237
flat angles P-C4'-P energy: -34.505
tors. eta vs tors. theta energy: -46.412
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -799.024923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.024923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.231030 (E_RNA)
where:
Base-Base interactions energy: -547.172
where: short stacking energy: -244.731
Base-Backbone interact. energy: -1.969
local terms energy: -251.089864
where:
bonds (distance) C4'-P energy: -45.422
bonds (distance) P-C4' energy: -51.548
flat angles C4'-P-C4' energy: -55.351
flat angles P-C4'-P energy: -45.189
tors. eta vs tors. theta energy: -53.579
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -755.405641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.405641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.120731 (E_RNA)
where:
Base-Base interactions energy: -496.872
where: short stacking energy: -213.061
Base-Backbone interact. energy: -0.236
local terms energy: -259.012597
where:
bonds (distance) C4'-P energy: -54.890
bonds (distance) P-C4' energy: -61.528
flat angles C4'-P-C4' energy: -57.524
flat angles P-C4'-P energy: -40.973
tors. eta vs tors. theta energy: -44.098
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -670.228784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.228784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.092666 (E_RNA)
where:
Base-Base interactions energy: -442.020
where: short stacking energy: -180.485
Base-Backbone interact. energy: -2.267
local terms energy: -226.805753
where:
bonds (distance) C4'-P energy: -50.177
bonds (distance) P-C4' energy: -49.988
flat angles C4'-P-C4' energy: -59.089
flat angles P-C4'-P energy: -37.696
tors. eta vs tors. theta energy: -29.856
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1073.739547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.739547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.336331 (E_RNA)
where:
Base-Base interactions energy: -739.665
where: short stacking energy: -298.657
Base-Backbone interact. energy: -5.164
local terms energy: -332.507728
where:
bonds (distance) C4'-P energy: -65.060
bonds (distance) P-C4' energy: -73.577
flat angles C4'-P-C4' energy: -69.504
flat angles P-C4'-P energy: -48.513
tors. eta vs tors. theta energy: -75.855
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: 2, replica: 6
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1088.631634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.631634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.870852 (E_RNA)
where:
Base-Base interactions energy: -785.745
where: short stacking energy: -328.544
Base-Backbone interact. energy: -1.835
local terms energy: -301.290804
where:
bonds (distance) C4'-P energy: -47.168
bonds (distance) P-C4' energy: -63.592
flat angles C4'-P-C4' energy: -70.727
flat angles P-C4'-P energy: -45.088
tors. eta vs tors. theta energy: -74.716
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -965.597797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.597797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.606592 (E_RNA)
where:
Base-Base interactions energy: -681.624
where: short stacking energy: -285.621
Base-Backbone interact. energy: -1.546
local terms energy: -283.436459
where:
bonds (distance) C4'-P energy: -54.849
bonds (distance) P-C4' energy: -69.633
flat angles C4'-P-C4' energy: -61.649
flat angles P-C4'-P energy: -35.900
tors. eta vs tors. theta energy: -61.406
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -878.598094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.598094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.096783 (E_RNA)
where:
Base-Base interactions energy: -605.272
where: short stacking energy: -274.047
Base-Backbone interact. energy: -1.201
local terms energy: -272.624458
where:
bonds (distance) C4'-P energy: -56.335
bonds (distance) P-C4' energy: -50.008
flat angles C4'-P-C4' energy: -59.715
flat angles P-C4'-P energy: -41.109
tors. eta vs tors. theta energy: -65.457
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -903.204681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.204681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.290002 (E_RNA)
where:
Base-Base interactions energy: -620.758
where: short stacking energy: -261.658
Base-Backbone interact. energy: 2.007
local terms energy: -285.538395
where:
bonds (distance) C4'-P energy: -61.456
bonds (distance) P-C4' energy: -62.818
flat angles C4'-P-C4' energy: -54.452
flat angles P-C4'-P energy: -36.543
tors. eta vs tors. theta energy: -70.269
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -824.198359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.198359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.625026 (E_RNA)
where:
Base-Base interactions energy: -546.771
where: short stacking energy: -232.232
Base-Backbone interact. energy: -1.322
local terms energy: -278.531574
where:
bonds (distance) C4'-P energy: -56.621
bonds (distance) P-C4' energy: -57.961
flat angles C4'-P-C4' energy: -66.974
flat angles P-C4'-P energy: -38.968
tors. eta vs tors. theta energy: -58.007
Dist. restrs. and SS energy: 2.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -801.068880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.068880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.323720 (E_RNA)
where:
Base-Base interactions energy: -546.282
where: short stacking energy: -229.770
Base-Backbone interact. energy: -0.988
local terms energy: -254.053520
where:
bonds (distance) C4'-P energy: -57.668
bonds (distance) P-C4' energy: -55.069
flat angles C4'-P-C4' energy: -60.496
flat angles P-C4'-P energy: -32.805
tors. eta vs tors. theta energy: -48.016
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -754.605630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.605630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.708102 (E_RNA)
where:
Base-Base interactions energy: -522.238
where: short stacking energy: -207.053
Base-Backbone interact. energy: 0.466
local terms energy: -235.936007
where:
bonds (distance) C4'-P energy: -53.598
bonds (distance) P-C4' energy: -59.433
flat angles C4'-P-C4' energy: -48.758
flat angles P-C4'-P energy: -32.888
tors. eta vs tors. theta energy: -41.260
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -701.539954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.539954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.098656 (E_RNA)
where:
Base-Base interactions energy: -467.886
where: short stacking energy: -202.144
Base-Backbone interact. energy: 1.061
local terms energy: -235.273515
where:
bonds (distance) C4'-P energy: -59.624
bonds (distance) P-C4' energy: -52.603
flat angles C4'-P-C4' energy: -55.489
flat angles P-C4'-P energy: -32.026
tors. eta vs tors. theta energy: -35.532
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: 10, replica: 10
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -658.031936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.031936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.192200 (E_RNA)
where:
Base-Base interactions energy: -437.843
where: short stacking energy: -205.787
Base-Backbone interact. energy: -0.414
local terms energy: -220.935082
where:
bonds (distance) C4'-P energy: -41.535
bonds (distance) P-C4' energy: -57.813
flat angles C4'-P-C4' energy: -49.826
flat angles P-C4'-P energy: -27.336
tors. eta vs tors. theta energy: -44.425
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1076.263060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.263060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.665872 (E_RNA)
where:
Base-Base interactions energy: -742.049
where: short stacking energy: -301.344
Base-Backbone interact. energy: -1.407
local terms energy: -335.209519
where:
bonds (distance) C4'-P energy: -63.616
bonds (distance) P-C4' energy: -66.756
flat angles C4'-P-C4' energy: -71.966
flat angles P-C4'-P energy: -47.222
tors. eta vs tors. theta energy: -85.649
Dist. restrs. and SS energy: 2.403 (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: 6
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1073.440179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.440179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.851916 (E_RNA)
where:
Base-Base interactions energy: -752.317
where: short stacking energy: -310.495
Base-Backbone interact. energy: -1.722
local terms energy: -319.813184
where:
bonds (distance) C4'-P energy: -56.113
bonds (distance) P-C4' energy: -62.485
flat angles C4'-P-C4' energy: -69.915
flat angles P-C4'-P energy: -52.538
tors. eta vs tors. theta energy: -78.763
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -970.951082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.951082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.798551 (E_RNA)
where:
Base-Base interactions energy: -669.398
where: short stacking energy: -289.255
Base-Backbone interact. energy: -1.648
local terms energy: -300.752558
where:
bonds (distance) C4'-P energy: -54.967
bonds (distance) P-C4' energy: -64.961
flat angles C4'-P-C4' energy: -71.143
flat angles P-C4'-P energy: -43.090
tors. eta vs tors. theta energy: -66.592
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -886.018040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.018040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.967926 (E_RNA)
where:
Base-Base interactions energy: -601.107
where: short stacking energy: -255.030
Base-Backbone interact. energy: -2.008
local terms energy: -285.852183
where:
bonds (distance) C4'-P energy: -63.275
bonds (distance) P-C4' energy: -55.999
flat angles C4'-P-C4' energy: -73.897
flat angles P-C4'-P energy: -36.621
tors. eta vs tors. theta energy: -56.060
Dist. restrs. and SS energy: 2.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -873.064856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.064856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.615578 (E_RNA)
where:
Base-Base interactions energy: -601.420
where: short stacking energy: -268.436
Base-Backbone interact. energy: -1.784
local terms energy: -270.411636
where:
bonds (distance) C4'-P energy: -58.762
bonds (distance) P-C4' energy: -56.728
flat angles C4'-P-C4' energy: -59.492
flat angles P-C4'-P energy: -29.424
tors. eta vs tors. theta energy: -66.005
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -814.766383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.766383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.361281 (E_RNA)
where:
Base-Base interactions energy: -556.631
where: short stacking energy: -253.676
Base-Backbone interact. energy: -0.671
local terms energy: -258.059806
where:
bonds (distance) C4'-P energy: -45.312
bonds (distance) P-C4' energy: -60.069
flat angles C4'-P-C4' energy: -56.033
flat angles P-C4'-P energy: -36.218
tors. eta vs tors. theta energy: -60.428
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -798.509800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.509800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.673757 (E_RNA)
where:
Base-Base interactions energy: -544.734
where: short stacking energy: -241.277
Base-Backbone interact. energy: -1.657
local terms energy: -252.283280
where:
bonds (distance) C4'-P energy: -43.425
bonds (distance) P-C4' energy: -51.794
flat angles C4'-P-C4' energy: -69.189
flat angles P-C4'-P energy: -28.555
tors. eta vs tors. theta energy: -59.320
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -744.181507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.181507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.242300 (E_RNA)
where:
Base-Base interactions energy: -515.152
where: short stacking energy: -217.344
Base-Backbone interact. energy: 0.373
local terms energy: -230.463221
where:
bonds (distance) C4'-P energy: -49.601
bonds (distance) P-C4' energy: -54.994
flat angles C4'-P-C4' energy: -51.572
flat angles P-C4'-P energy: -28.392
tors. eta vs tors. theta energy: -45.904
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -729.460771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.460771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.645843 (E_RNA)
where:
Base-Base interactions energy: -496.216
where: short stacking energy: -208.454
Base-Backbone interact. energy: 1.219
local terms energy: -235.649236
where:
bonds (distance) C4'-P energy: -46.936
bonds (distance) P-C4' energy: -62.431
flat angles C4'-P-C4' energy: -54.362
flat angles P-C4'-P energy: -32.247
tors. eta vs tors. theta energy: -39.673
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -658.095050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.095050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.625061 (E_RNA)
where:
Base-Base interactions energy: -438.643
where: short stacking energy: -187.038
Base-Backbone interact. energy: -0.551
local terms energy: -219.431071
where:
bonds (distance) C4'-P energy: -42.175
bonds (distance) P-C4' energy: -49.719
flat angles C4'-P-C4' energy: -57.622
flat angles P-C4'-P energy: -38.325
tors. eta vs tors. theta energy: -31.591
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1093.167091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.167091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.774185 (E_RNA)
where:
Base-Base interactions energy: -755.359
where: short stacking energy: -311.281
Base-Backbone interact. energy: -1.213
local terms energy: -337.201698
where:
bonds (distance) C4'-P energy: -66.563
bonds (distance) P-C4' energy: -69.998
flat angles C4'-P-C4' energy: -73.620
flat angles P-C4'-P energy: -43.401
tors. eta vs tors. theta energy: -83.620
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1050.021687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.021687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.291455 (E_RNA)
where:
Base-Base interactions energy: -738.874
where: short stacking energy: -296.852
Base-Backbone interact. energy: 0.001
local terms energy: -311.418660
where:
bonds (distance) C4'-P energy: -67.515
bonds (distance) P-C4' energy: -66.845
flat angles C4'-P-C4' energy: -61.583
flat angles P-C4'-P energy: -44.265
tors. eta vs tors. theta energy: -71.210
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -986.051503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.051503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.713083 (E_RNA)
where:
Base-Base interactions energy: -682.261
where: short stacking energy: -299.035
Base-Backbone interact. energy: -2.062
local terms energy: -302.389406
where:
bonds (distance) C4'-P energy: -63.760
bonds (distance) P-C4' energy: -58.313
flat angles C4'-P-C4' energy: -68.448
flat angles P-C4'-P energy: -44.807
tors. eta vs tors. theta energy: -67.062
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -896.620759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.620759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.799317 (E_RNA)
where:
Base-Base interactions energy: -628.388
where: short stacking energy: -273.989
Base-Backbone interact. energy: 2.549
local terms energy: -273.959931
where:
bonds (distance) C4'-P energy: -66.751
bonds (distance) P-C4' energy: -55.512
flat angles C4'-P-C4' energy: -54.128
flat angles P-C4'-P energy: -28.422
tors. eta vs tors. theta energy: -69.146
Dist. restrs. and SS energy: 3.179 (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: 5
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -911.272346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.272346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.939115 (E_RNA)
where:
Base-Base interactions energy: -633.461
where: short stacking energy: -268.982
Base-Backbone interact. energy: -1.832
local terms energy: -276.646377
where:
bonds (distance) C4'-P energy: -52.179
bonds (distance) P-C4' energy: -54.266
flat angles C4'-P-C4' energy: -67.337
flat angles P-C4'-P energy: -28.663
tors. eta vs tors. theta energy: -74.202
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: 6, replica: 7
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -795.113798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.113798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.064017 (E_RNA)
where:
Base-Base interactions energy: -537.562
where: short stacking energy: -248.880
Base-Backbone interact. energy: -1.586
local terms energy: -256.915768
where:
bonds (distance) C4'-P energy: -58.235
bonds (distance) P-C4' energy: -43.533
flat angles C4'-P-C4' energy: -63.670
flat angles P-C4'-P energy: -33.735
tors. eta vs tors. theta energy: -57.743
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: 7, replica: 2
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -796.352486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.352486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.552580 (E_RNA)
where:
Base-Base interactions energy: -552.758
where: short stacking energy: -242.349
Base-Backbone interact. energy: -0.589
local terms energy: -243.205801
where:
bonds (distance) C4'-P energy: -34.677
bonds (distance) P-C4' energy: -58.602
flat angles C4'-P-C4' energy: -60.430
flat angles P-C4'-P energy: -34.600
tors. eta vs tors. theta energy: -54.898
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -750.381483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.381483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.197642 (E_RNA)
where:
Base-Base interactions energy: -508.665
where: short stacking energy: -219.374
Base-Backbone interact. energy: -2.060
local terms energy: -240.472976
where:
bonds (distance) C4'-P energy: -61.463
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -66.221
flat angles P-C4'-P energy: -36.501
tors. eta vs tors. theta energy: -47.516
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -699.438317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.438317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.832395 (E_RNA)
where:
Base-Base interactions energy: -473.900
where: short stacking energy: -212.797
Base-Backbone interact. energy: -0.419
local terms energy: -225.513892
where:
bonds (distance) C4'-P energy: -42.740
bonds (distance) P-C4' energy: -63.898
flat angles C4'-P-C4' energy: -54.199
flat angles P-C4'-P energy: -26.535
tors. eta vs tors. theta energy: -38.141
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -691.833646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.833646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.076839 (E_RNA)
where:
Base-Base interactions energy: -467.391
where: short stacking energy: -189.203
Base-Backbone interact. energy: -0.566
local terms energy: -225.119584
where:
bonds (distance) C4'-P energy: -56.026
bonds (distance) P-C4' energy: -52.909
flat angles C4'-P-C4' energy: -49.612
flat angles P-C4'-P energy: -32.504
tors. eta vs tors. theta energy: -34.069
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: 1, replica: 9
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1073.155404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.155404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.535462 (E_RNA)
where:
Base-Base interactions energy: -751.792
where: short stacking energy: -329.746
Base-Backbone interact. energy: 1.027
local terms energy: -322.770308
where:
bonds (distance) C4'-P energy: -63.278
bonds (distance) P-C4' energy: -63.486
flat angles C4'-P-C4' energy: -66.094
flat angles P-C4'-P energy: -42.841
tors. eta vs tors. theta energy: -87.072
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1076.530547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.530547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.089186 (E_RNA)
where:
Base-Base interactions energy: -760.928
where: short stacking energy: -303.425
Base-Backbone interact. energy: -0.993
local terms energy: -315.168052
where:
bonds (distance) C4'-P energy: -59.306
bonds (distance) P-C4' energy: -65.195
flat angles C4'-P-C4' energy: -70.134
flat angles P-C4'-P energy: -44.624
tors. eta vs tors. theta energy: -75.909
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -969.818751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.818751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.073090 (E_RNA)
where:
Base-Base interactions energy: -683.498
where: short stacking energy: -296.412
Base-Backbone interact. energy: -4.729
local terms energy: -281.845943
where:
bonds (distance) C4'-P energy: -49.327
bonds (distance) P-C4' energy: -56.462
flat angles C4'-P-C4' energy: -66.201
flat angles P-C4'-P energy: -44.522
tors. eta vs tors. theta energy: -65.334
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -932.952878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.952878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.667202 (E_RNA)
where:
Base-Base interactions energy: -620.262
where: short stacking energy: -268.077
Base-Backbone interact. energy: 2.053
local terms energy: -315.457836
where:
bonds (distance) C4'-P energy: -61.791
bonds (distance) P-C4' energy: -65.090
flat angles C4'-P-C4' energy: -70.316
flat angles P-C4'-P energy: -45.560
tors. eta vs tors. theta energy: -72.701
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -906.153040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.153040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.819799 (E_RNA)
where:
Base-Base interactions energy: -634.636
where: short stacking energy: -270.298
Base-Backbone interact. energy: -2.102
local terms energy: -272.082134
where:
bonds (distance) C4'-P energy: -48.395
bonds (distance) P-C4' energy: -64.096
flat angles C4'-P-C4' energy: -56.093
flat angles P-C4'-P energy: -43.602
tors. eta vs tors. theta energy: -59.895
Dist. restrs. and SS energy: 2.667 (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: 7
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -819.767911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.767911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.928244 (E_RNA)
where:
Base-Base interactions energy: -557.522
where: short stacking energy: -242.886
Base-Backbone interact. energy: 0.691
local terms energy: -263.097098
where:
bonds (distance) C4'-P energy: -65.630
bonds (distance) P-C4' energy: -58.753
flat angles C4'-P-C4' energy: -58.849
flat angles P-C4'-P energy: -32.579
tors. eta vs tors. theta energy: -47.285
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -766.455495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.455495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.011936 (E_RNA)
where:
Base-Base interactions energy: -529.763
where: short stacking energy: -224.575
Base-Backbone interact. energy: 0.934
local terms energy: -238.183588
where:
bonds (distance) C4'-P energy: -58.254
bonds (distance) P-C4' energy: -54.542
flat angles C4'-P-C4' energy: -53.696
flat angles P-C4'-P energy: -29.168
tors. eta vs tors. theta energy: -42.523
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -709.985321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.985321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.521443 (E_RNA)
where:
Base-Base interactions energy: -488.078
where: short stacking energy: -199.868
Base-Backbone interact. energy: -0.728
local terms energy: -221.715461
where:
bonds (distance) C4'-P energy: -47.977
bonds (distance) P-C4' energy: -42.249
flat angles C4'-P-C4' energy: -57.409
flat angles P-C4'-P energy: -34.570
tors. eta vs tors. theta energy: -39.511
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -703.630104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.630104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.727340 (E_RNA)
where:
Base-Base interactions energy: -481.173
where: short stacking energy: -216.780
Base-Backbone interact. energy: 1.419
local terms energy: -224.973772
where:
bonds (distance) C4'-P energy: -49.752
bonds (distance) P-C4' energy: -48.699
flat angles C4'-P-C4' energy: -56.975
flat angles P-C4'-P energy: -28.567
tors. eta vs tors. theta energy: -40.981
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -647.813491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.813491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.939416 (E_RNA)
where:
Base-Base interactions energy: -438.021
where: short stacking energy: -196.751
Base-Backbone interact. energy: -1.304
local terms energy: -209.614306
where:
bonds (distance) C4'-P energy: -44.482
bonds (distance) P-C4' energy: -50.219
flat angles C4'-P-C4' energy: -52.936
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -39.867
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1092.679413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.679413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.162972 (E_RNA)
where:
Base-Base interactions energy: -751.583
where: short stacking energy: -318.039
Base-Backbone interact. energy: -1.246
local terms energy: -340.333889
where:
bonds (distance) C4'-P energy: -63.486
bonds (distance) P-C4' energy: -67.404
flat angles C4'-P-C4' energy: -73.316
flat angles P-C4'-P energy: -50.226
tors. eta vs tors. theta energy: -85.902
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1074.547970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.547970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.915706 (E_RNA)
where:
Base-Base interactions energy: -764.383
where: short stacking energy: -300.937
Base-Backbone interact. energy: -1.107
local terms energy: -309.425191
where:
bonds (distance) C4'-P energy: -59.360
bonds (distance) P-C4' energy: -65.580
flat angles C4'-P-C4' energy: -66.360
flat angles P-C4'-P energy: -45.563
tors. eta vs tors. theta energy: -72.561
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -968.891564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.891564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.348663 (E_RNA)
where:
Base-Base interactions energy: -680.159
where: short stacking energy: -288.479
Base-Backbone interact. energy: -2.916
local terms energy: -286.273567
where:
bonds (distance) C4'-P energy: -68.288
bonds (distance) P-C4' energy: -41.213
flat angles C4'-P-C4' energy: -75.962
flat angles P-C4'-P energy: -36.879
tors. eta vs tors. theta energy: -63.931
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -931.134855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.134855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.699117 (E_RNA)
where:
Base-Base interactions energy: -638.504
where: short stacking energy: -278.286
Base-Backbone interact. energy: -2.162
local terms energy: -291.033253
where:
bonds (distance) C4'-P energy: -58.691
bonds (distance) P-C4' energy: -57.362
flat angles C4'-P-C4' energy: -66.379
flat angles P-C4'-P energy: -40.397
tors. eta vs tors. theta energy: -68.203
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -909.882989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.882989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.549232 (E_RNA)
where:
Base-Base interactions energy: -616.980
where: short stacking energy: -260.506
Base-Backbone interact. energy: -0.169
local terms energy: -293.400238
where:
bonds (distance) C4'-P energy: -48.962
bonds (distance) P-C4' energy: -60.127
flat angles C4'-P-C4' energy: -67.916
flat angles P-C4'-P energy: -38.642
tors. eta vs tors. theta energy: -77.753
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -811.637279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.637279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.149932 (E_RNA)
where:
Base-Base interactions energy: -553.649
where: short stacking energy: -250.002
Base-Backbone interact. energy: -1.659
local terms energy: -256.841530
where:
bonds (distance) C4'-P energy: -59.221
bonds (distance) P-C4' energy: -54.523
flat angles C4'-P-C4' energy: -59.188
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -58.773
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -719.841110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.841110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.817040 (E_RNA)
where:
Base-Base interactions energy: -483.141
where: short stacking energy: -221.570
Base-Backbone interact. energy: -1.344
local terms energy: -236.332219
where:
bonds (distance) C4'-P energy: -45.096
bonds (distance) P-C4' energy: -57.931
flat angles C4'-P-C4' energy: -57.806
flat angles P-C4'-P energy: -27.306
tors. eta vs tors. theta energy: -48.193
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -767.408247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.408247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.361123 (E_RNA)
where:
Base-Base interactions energy: -523.822
where: short stacking energy: -238.109
Base-Backbone interact. energy: 4.315
local terms energy: -248.853425
where:
bonds (distance) C4'-P energy: -44.850
bonds (distance) P-C4' energy: -60.100
flat angles C4'-P-C4' energy: -61.968
flat angles P-C4'-P energy: -29.665
tors. eta vs tors. theta energy: -52.269
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -671.774606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.774606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.201866 (E_RNA)
where:
Base-Base interactions energy: -457.095
where: short stacking energy: -202.187
Base-Backbone interact. energy: -1.397
local terms energy: -213.709245
where:
bonds (distance) C4'-P energy: -55.323
bonds (distance) P-C4' energy: -52.584
flat angles C4'-P-C4' energy: -49.782
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -34.095
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -658.925565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.925565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.627429 (E_RNA)
where:
Base-Base interactions energy: -447.368
where: short stacking energy: -188.611
Base-Backbone interact. energy: -1.676
local terms energy: -210.583241
where:
bonds (distance) C4'-P energy: -43.818
bonds (distance) P-C4' energy: -48.731
flat angles C4'-P-C4' energy: -47.797
flat angles P-C4'-P energy: -34.405
tors. eta vs tors. theta energy: -35.833
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1082.413072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.413072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.950116 (E_RNA)
where:
Base-Base interactions energy: -764.068
where: short stacking energy: -314.227
Base-Backbone interact. energy: -0.602
local terms energy: -318.280307
where:
bonds (distance) C4'-P energy: -56.443
bonds (distance) P-C4' energy: -66.140
flat angles C4'-P-C4' energy: -71.102
flat angles P-C4'-P energy: -45.423
tors. eta vs tors. theta energy: -79.173
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1076.881015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.881015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.000193 (E_RNA)
where:
Base-Base interactions energy: -750.489
where: short stacking energy: -303.909
Base-Backbone interact. energy: 0.824
local terms energy: -327.335298
where:
bonds (distance) C4'-P energy: -66.303
bonds (distance) P-C4' energy: -62.182
flat angles C4'-P-C4' energy: -80.128
flat angles P-C4'-P energy: -42.722
tors. eta vs tors. theta energy: -76.000
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -975.175598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.175598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.404308 (E_RNA)
where:
Base-Base interactions energy: -685.713
where: short stacking energy: -290.596
Base-Backbone interact. energy: -2.253
local terms energy: -287.438555
where:
bonds (distance) C4'-P energy: -58.835
bonds (distance) P-C4' energy: -49.367
flat angles C4'-P-C4' energy: -62.683
flat angles P-C4'-P energy: -42.969
tors. eta vs tors. theta energy: -73.585
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -916.028283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.028283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.601363 (E_RNA)
where:
Base-Base interactions energy: -618.686
where: short stacking energy: -250.652
Base-Backbone interact. energy: 0.372
local terms energy: -298.287174
where:
bonds (distance) C4'-P energy: -64.661
bonds (distance) P-C4' energy: -68.135
flat angles C4'-P-C4' energy: -67.380
flat angles P-C4'-P energy: -34.634
tors. eta vs tors. theta energy: -63.477
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -917.266553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.266553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.349023 (E_RNA)
where:
Base-Base interactions energy: -637.224
where: short stacking energy: -252.990
Base-Backbone interact. energy: -2.082
local terms energy: -281.042960
where:
bonds (distance) C4'-P energy: -55.300
bonds (distance) P-C4' energy: -63.397
flat angles C4'-P-C4' energy: -62.523
flat angles P-C4'-P energy: -43.093
tors. eta vs tors. theta energy: -56.729
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -802.414989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.414989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.973661 (E_RNA)
where:
Base-Base interactions energy: -543.970
where: short stacking energy: -227.061
Base-Backbone interact. energy: 2.416
local terms energy: -261.419231
where:
bonds (distance) C4'-P energy: -50.276
bonds (distance) P-C4' energy: -52.558
flat angles C4'-P-C4' energy: -57.344
flat angles P-C4'-P energy: -41.946
tors. eta vs tors. theta energy: -59.296
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -745.903156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.903156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.600131 (E_RNA)
where:
Base-Base interactions energy: -505.132
where: short stacking energy: -216.506
Base-Backbone interact. energy: -2.627
local terms energy: -238.840931
where:
bonds (distance) C4'-P energy: -54.054
bonds (distance) P-C4' energy: -54.943
flat angles C4'-P-C4' energy: -56.641
flat angles P-C4'-P energy: -41.035
tors. eta vs tors. theta energy: -32.169
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -732.949141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.949141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.144141 (E_RNA)
where:
Base-Base interactions energy: -489.048
where: short stacking energy: -200.703
Base-Backbone interact. energy: -1.432
local terms energy: -242.663754
where:
bonds (distance) C4'-P energy: -43.600
bonds (distance) P-C4' energy: -58.799
flat angles C4'-P-C4' energy: -63.890
flat angles P-C4'-P energy: -33.726
tors. eta vs tors. theta energy: -42.650
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -692.405149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.405149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.495216 (E_RNA)
where:
Base-Base interactions energy: -447.543
where: short stacking energy: -201.154
Base-Backbone interact. energy: -1.307
local terms energy: -244.644955
where:
bonds (distance) C4'-P energy: -62.221
bonds (distance) P-C4' energy: -50.799
flat angles C4'-P-C4' energy: -55.750
flat angles P-C4'-P energy: -32.868
tors. eta vs tors. theta energy: -43.007
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -663.698126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.698126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.081660 (E_RNA)
where:
Base-Base interactions energy: -436.659
where: short stacking energy: -176.869
Base-Backbone interact. energy: 0.005
local terms energy: -227.427602
where:
bonds (distance) C4'-P energy: -56.611
bonds (distance) P-C4' energy: -68.857
flat angles C4'-P-C4' energy: -48.888
flat angles P-C4'-P energy: -28.662
tors. eta vs tors. theta energy: -24.409
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1085.527582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.527582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.813827 (E_RNA)
where:
Base-Base interactions energy: -759.643
where: short stacking energy: -314.406
Base-Backbone interact. energy: -0.255
local terms energy: -325.916688
where:
bonds (distance) C4'-P energy: -71.595
bonds (distance) P-C4' energy: -69.551
flat angles C4'-P-C4' energy: -67.626
flat angles P-C4'-P energy: -49.415
tors. eta vs tors. theta energy: -67.729
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1044.746264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.746264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.596918 (E_RNA)
where:
Base-Base interactions energy: -731.649
where: short stacking energy: -301.579
Base-Backbone interact. energy: -4.797
local terms energy: -309.151105
where:
bonds (distance) C4'-P energy: -60.859
bonds (distance) P-C4' energy: -58.612
flat angles C4'-P-C4' energy: -64.174
flat angles P-C4'-P energy: -44.080
tors. eta vs tors. theta energy: -81.426
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -946.914018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.914018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.348449 (E_RNA)
where:
Base-Base interactions energy: -662.098
where: short stacking energy: -267.708
Base-Backbone interact. energy: -0.693
local terms energy: -284.557518
where:
bonds (distance) C4'-P energy: -58.913
bonds (distance) P-C4' energy: -57.479
flat angles C4'-P-C4' energy: -69.127
flat angles P-C4'-P energy: -34.879
tors. eta vs tors. theta energy: -64.160
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -947.873830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.873830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.136620 (E_RNA)
where:
Base-Base interactions energy: -655.551
where: short stacking energy: -290.237
Base-Backbone interact. energy: -1.985
local terms energy: -290.600678
where:
bonds (distance) C4'-P energy: -52.068
bonds (distance) P-C4' energy: -62.814
flat angles C4'-P-C4' energy: -70.818
flat angles P-C4'-P energy: -37.772
tors. eta vs tors. theta energy: -67.128
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -903.834198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.834198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.171228 (E_RNA)
where:
Base-Base interactions energy: -632.828
where: short stacking energy: -263.946
Base-Backbone interact. energy: -1.189
local terms energy: -273.154724
where:
bonds (distance) C4'-P energy: -54.552
bonds (distance) P-C4' energy: -64.384
flat angles C4'-P-C4' energy: -56.834
flat angles P-C4'-P energy: -37.003
tors. eta vs tors. theta energy: -60.381
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: 6, replica: 7
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -845.666174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.666174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.120873 (E_RNA)
where:
Base-Base interactions energy: -584.229
where: short stacking energy: -258.762
Base-Backbone interact. energy: 2.489
local terms energy: -264.380175
where:
bonds (distance) C4'-P energy: -41.095
bonds (distance) P-C4' energy: -62.792
flat angles C4'-P-C4' energy: -60.854
flat angles P-C4'-P energy: -36.984
tors. eta vs tors. theta energy: -62.655
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -751.707500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.707500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.319194 (E_RNA)
where:
Base-Base interactions energy: -503.153
where: short stacking energy: -208.772
Base-Backbone interact. energy: 3.256
local terms energy: -252.421993
where:
bonds (distance) C4'-P energy: -50.281
bonds (distance) P-C4' energy: -62.533
flat angles C4'-P-C4' energy: -58.348
flat angles P-C4'-P energy: -43.574
tors. eta vs tors. theta energy: -37.686
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -740.111556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.111556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.869181 (E_RNA)
where:
Base-Base interactions energy: -498.280
where: short stacking energy: -213.675
Base-Backbone interact. energy: -0.891
local terms energy: -241.698727
where:
bonds (distance) C4'-P energy: -50.591
bonds (distance) P-C4' energy: -57.027
flat angles C4'-P-C4' energy: -59.636
flat angles P-C4'-P energy: -32.244
tors. eta vs tors. theta energy: -42.200
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -675.979293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.979293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.622137 (E_RNA)
where:
Base-Base interactions energy: -452.446
where: short stacking energy: -204.248
Base-Backbone interact. energy: -0.164
local terms energy: -224.011903
where:
bonds (distance) C4'-P energy: -50.018
bonds (distance) P-C4' energy: -53.144
flat angles C4'-P-C4' energy: -58.543
flat angles P-C4'-P energy: -25.894
tors. eta vs tors. theta energy: -36.413
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -661.055714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.055714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.478369 (E_RNA)
where:
Base-Base interactions energy: -454.357
where: short stacking energy: -178.089
Base-Backbone interact. energy: -2.082
local terms energy: -205.039745
where:
bonds (distance) C4'-P energy: -54.121
bonds (distance) P-C4' energy: -51.990
flat angles C4'-P-C4' energy: -45.118
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -27.416
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1102.990703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.990703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.295100 (E_RNA)
where:
Base-Base interactions energy: -785.111
where: short stacking energy: -319.511
Base-Backbone interact. energy: -2.249
local terms energy: -315.935075
where:
bonds (distance) C4'-P energy: -59.938
bonds (distance) P-C4' energy: -63.686
flat angles C4'-P-C4' energy: -75.620
flat angles P-C4'-P energy: -40.641
tors. eta vs tors. theta energy: -76.051
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1082.397194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.397194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.576949 (E_RNA)
where:
Base-Base interactions energy: -752.020
where: short stacking energy: -312.991
Base-Backbone interact. energy: -1.097
local terms energy: -329.460205
where:
bonds (distance) C4'-P energy: -61.816
bonds (distance) P-C4' energy: -65.065
flat angles C4'-P-C4' energy: -69.994
flat angles P-C4'-P energy: -45.495
tors. eta vs tors. theta energy: -87.091
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -959.055064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.055064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.472593 (E_RNA)
where:
Base-Base interactions energy: -650.450
where: short stacking energy: -291.790
Base-Backbone interact. energy: 4.623
local terms energy: -313.645466
where:
bonds (distance) C4'-P energy: -56.386
bonds (distance) P-C4' energy: -63.023
flat angles C4'-P-C4' energy: -68.629
flat angles P-C4'-P energy: -53.982
tors. eta vs tors. theta energy: -71.625
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -955.977779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.977779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.525184 (E_RNA)
where:
Base-Base interactions energy: -670.307
where: short stacking energy: -287.050
Base-Backbone interact. energy: 0.213
local terms energy: -286.431340
where:
bonds (distance) C4'-P energy: -61.342
bonds (distance) P-C4' energy: -56.971
flat angles C4'-P-C4' energy: -70.977
flat angles P-C4'-P energy: -33.028
tors. eta vs tors. theta energy: -64.113
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -901.110154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.110154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.031034 (E_RNA)
where:
Base-Base interactions energy: -627.654
where: short stacking energy: -254.507
Base-Backbone interact. energy: -1.508
local terms energy: -273.869086
where:
bonds (distance) C4'-P energy: -57.239
bonds (distance) P-C4' energy: -53.801
flat angles C4'-P-C4' energy: -62.912
flat angles P-C4'-P energy: -39.015
tors. eta vs tors. theta energy: -60.902
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: 6, replica: 7
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -789.460463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.460463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.029447 (E_RNA)
where:
Base-Base interactions energy: -520.555
where: short stacking energy: -241.613
Base-Backbone interact. energy: -0.624
local terms energy: -268.849591
where:
bonds (distance) C4'-P energy: -55.201
bonds (distance) P-C4' energy: -59.204
flat angles C4'-P-C4' energy: -65.342
flat angles P-C4'-P energy: -31.153
tors. eta vs tors. theta energy: -57.950
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -758.156143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.156143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.827090 (E_RNA)
where:
Base-Base interactions energy: -498.495
where: short stacking energy: -219.152
Base-Backbone interact. energy: -2.337
local terms energy: -257.994752
where:
bonds (distance) C4'-P energy: -42.345
bonds (distance) P-C4' energy: -56.098
flat angles C4'-P-C4' energy: -64.092
flat angles P-C4'-P energy: -39.256
tors. eta vs tors. theta energy: -56.204
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -708.391892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.391892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.196459 (E_RNA)
where:
Base-Base interactions energy: -473.958
where: short stacking energy: -207.228
Base-Backbone interact. energy: -0.563
local terms energy: -234.676098
where:
bonds (distance) C4'-P energy: -51.669
bonds (distance) P-C4' energy: -53.584
flat angles C4'-P-C4' energy: -56.175
flat angles P-C4'-P energy: -36.051
tors. eta vs tors. theta energy: -37.197
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -713.873744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.873744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.667839 (E_RNA)
where:
Base-Base interactions energy: -481.135
where: short stacking energy: -196.162
Base-Backbone interact. energy: -2.266
local terms energy: -231.266515
where:
bonds (distance) C4'-P energy: -57.070
bonds (distance) P-C4' energy: -54.194
flat angles C4'-P-C4' energy: -48.061
flat angles P-C4'-P energy: -29.431
tors. eta vs tors. theta energy: -42.510
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -654.082272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.082272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.526578 (E_RNA)
where:
Base-Base interactions energy: -433.940
where: short stacking energy: -194.587
Base-Backbone interact. energy: 0.836
local terms energy: -221.422136
where:
bonds (distance) C4'-P energy: -51.033
bonds (distance) P-C4' energy: -55.066
flat angles C4'-P-C4' energy: -48.909
flat angles P-C4'-P energy: -36.332
tors. eta vs tors. theta energy: -30.081
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1102.269235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.269235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.450782 (E_RNA)
where:
Base-Base interactions energy: -792.590
where: short stacking energy: -333.125
Base-Backbone interact. energy: 2.476
local terms energy: -313.336903
where:
bonds (distance) C4'-P energy: -60.215
bonds (distance) P-C4' energy: -65.937
flat angles C4'-P-C4' energy: -65.633
flat angles P-C4'-P energy: -43.251
tors. eta vs tors. theta energy: -78.302
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1041.266589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.266589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.537838 (E_RNA)
where:
Base-Base interactions energy: -718.797
where: short stacking energy: -298.211
Base-Backbone interact. energy: 1.493
local terms energy: -324.234268
where:
bonds (distance) C4'-P energy: -55.830
bonds (distance) P-C4' energy: -67.226
flat angles C4'-P-C4' energy: -75.114
flat angles P-C4'-P energy: -42.759
tors. eta vs tors. theta energy: -83.305
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -968.370002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.370002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.859667 (E_RNA)
where:
Base-Base interactions energy: -662.287
where: short stacking energy: -282.740
Base-Backbone interact. energy: -2.357
local terms energy: -304.215777
where:
bonds (distance) C4'-P energy: -64.159
bonds (distance) P-C4' energy: -58.085
flat angles C4'-P-C4' energy: -72.649
flat angles P-C4'-P energy: -43.704
tors. eta vs tors. theta energy: -65.619
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -937.623088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.623088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.020764 (E_RNA)
where:
Base-Base interactions energy: -652.748
where: short stacking energy: -273.264
Base-Backbone interact. energy: -2.035
local terms energy: -283.237793
where:
bonds (distance) C4'-P energy: -61.119
bonds (distance) P-C4' energy: -59.814
flat angles C4'-P-C4' energy: -67.194
flat angles P-C4'-P energy: -35.051
tors. eta vs tors. theta energy: -60.060
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -887.921038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.921038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.657432 (E_RNA)
where:
Base-Base interactions energy: -607.708
where: short stacking energy: -262.299
Base-Backbone interact. energy: -0.665
local terms energy: -280.284016
where:
bonds (distance) C4'-P energy: -65.371
bonds (distance) P-C4' energy: -53.048
flat angles C4'-P-C4' energy: -67.664
flat angles P-C4'-P energy: -35.188
tors. eta vs tors. theta energy: -59.013
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -801.388162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.388162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.132993 (E_RNA)
where:
Base-Base interactions energy: -528.818
where: short stacking energy: -239.679
Base-Backbone interact. energy: -0.654
local terms energy: -274.661062
where:
bonds (distance) C4'-P energy: -51.725
bonds (distance) P-C4' energy: -68.685
flat angles C4'-P-C4' energy: -65.651
flat angles P-C4'-P energy: -31.395
tors. eta vs tors. theta energy: -57.204
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: 7, replica: 4
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -732.966782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.966782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.604764 (E_RNA)
where:
Base-Base interactions energy: -486.492
where: short stacking energy: -235.120
Base-Backbone interact. energy: 0.604
local terms energy: -247.716723
where:
bonds (distance) C4'-P energy: -57.536
bonds (distance) P-C4' energy: -48.516
flat angles C4'-P-C4' energy: -53.441
flat angles P-C4'-P energy: -34.367
tors. eta vs tors. theta energy: -53.856
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -731.288996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.288996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.698905 (E_RNA)
where:
Base-Base interactions energy: -491.206
where: short stacking energy: -214.666
Base-Backbone interact. energy: -1.900
local terms energy: -238.592701
where:
bonds (distance) C4'-P energy: -53.722
bonds (distance) P-C4' energy: -53.685
flat angles C4'-P-C4' energy: -51.885
flat angles P-C4'-P energy: -31.982
tors. eta vs tors. theta energy: -47.319
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -712.690901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.690901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.139506 (E_RNA)
where:
Base-Base interactions energy: -470.978
where: short stacking energy: -203.350
Base-Backbone interact. energy: 0.930
local terms energy: -243.091047
where:
bonds (distance) C4'-P energy: -52.720
bonds (distance) P-C4' energy: -49.877
flat angles C4'-P-C4' energy: -57.854
flat angles P-C4'-P energy: -40.285
tors. eta vs tors. theta energy: -42.354
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -665.988064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.988064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.630840 (E_RNA)
where:
Base-Base interactions energy: -447.696
where: short stacking energy: -181.262
Base-Backbone interact. energy: -1.092
local terms energy: -217.842523
where:
bonds (distance) C4'-P energy: -45.189
bonds (distance) P-C4' energy: -58.931
flat angles C4'-P-C4' energy: -55.579
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -35.101
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1093.750033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.750033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.929775 (E_RNA)
where:
Base-Base interactions energy: -780.974
where: short stacking energy: -322.565
Base-Backbone interact. energy: 0.295
local terms energy: -313.250455
where:
bonds (distance) C4'-P energy: -53.318
bonds (distance) P-C4' energy: -68.783
flat angles C4'-P-C4' energy: -70.891
flat angles P-C4'-P energy: -40.868
tors. eta vs tors. theta energy: -79.391
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1063.286349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.286349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.687065 (E_RNA)
where:
Base-Base interactions energy: -731.091
where: short stacking energy: -295.763
Base-Backbone interact. energy: 0.650
local terms energy: -333.245585
where:
bonds (distance) C4'-P energy: -57.913
bonds (distance) P-C4' energy: -65.010
flat angles C4'-P-C4' energy: -76.828
flat angles P-C4'-P energy: -49.615
tors. eta vs tors. theta energy: -83.881
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -945.323930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.323930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.680363 (E_RNA)
where:
Base-Base interactions energy: -640.178
where: short stacking energy: -272.198
Base-Backbone interact. energy: -0.709
local terms energy: -304.792597
where:
bonds (distance) C4'-P energy: -67.440
bonds (distance) P-C4' energy: -56.375
flat angles C4'-P-C4' energy: -69.001
flat angles P-C4'-P energy: -40.463
tors. eta vs tors. theta energy: -71.513
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -902.023567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.023567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.629151 (E_RNA)
where:
Base-Base interactions energy: -608.318
where: short stacking energy: -271.740
Base-Backbone interact. energy: -1.247
local terms energy: -293.064129
where:
bonds (distance) C4'-P energy: -49.357
bonds (distance) P-C4' energy: -69.230
flat angles C4'-P-C4' energy: -67.723
flat angles P-C4'-P energy: -40.821
tors. eta vs tors. theta energy: -65.933
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -887.776624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.776624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.307367 (E_RNA)
where:
Base-Base interactions energy: -595.058
where: short stacking energy: -262.369
Base-Backbone interact. energy: -1.101
local terms energy: -292.148855
where:
bonds (distance) C4'-P energy: -51.954
bonds (distance) P-C4' energy: -57.320
flat angles C4'-P-C4' energy: -74.044
flat angles P-C4'-P energy: -42.374
tors. eta vs tors. theta energy: -66.456
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -804.378753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.378753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.747313 (E_RNA)
where:
Base-Base interactions energy: -544.195
where: short stacking energy: -231.644
Base-Backbone interact. energy: -1.097
local terms energy: -261.455184
where:
bonds (distance) C4'-P energy: -55.558
bonds (distance) P-C4' energy: -54.617
flat angles C4'-P-C4' energy: -55.634
flat angles P-C4'-P energy: -35.314
tors. eta vs tors. theta energy: -60.332
Dist. restrs. and SS energy: 2.369 (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: 4
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -728.056852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.056852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.910680 (E_RNA)
where:
Base-Base interactions energy: -491.783
where: short stacking energy: -228.918
Base-Backbone interact. energy: 0.505
local terms energy: -237.632777
where:
bonds (distance) C4'-P energy: -58.436
bonds (distance) P-C4' energy: -54.541
flat angles C4'-P-C4' energy: -51.257
flat angles P-C4'-P energy: -29.917
tors. eta vs tors. theta energy: -43.482
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -730.058235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.058235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.083723 (E_RNA)
where:
Base-Base interactions energy: -488.081
where: short stacking energy: -218.281
Base-Backbone interact. energy: -1.014
local terms energy: -241.988447
where:
bonds (distance) C4'-P energy: -57.895
bonds (distance) P-C4' energy: -61.701
flat angles C4'-P-C4' energy: -56.560
flat angles P-C4'-P energy: -27.865
tors. eta vs tors. theta energy: -37.967
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -680.673891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.673891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.244919 (E_RNA)
where:
Base-Base interactions energy: -434.465
where: short stacking energy: -191.233
Base-Backbone interact. energy: 2.548
local terms energy: -249.327788
where:
bonds (distance) C4'-P energy: -58.747
bonds (distance) P-C4' energy: -52.059
flat angles C4'-P-C4' energy: -60.439
flat angles P-C4'-P energy: -42.155
tors. eta vs tors. theta energy: -35.928
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -661.232100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.141707 (E_RNA)
where:
Base-Base interactions energy: -439.164
where: short stacking energy: -175.063
Base-Backbone interact. energy: -1.277
local terms energy: -222.700248
where:
bonds (distance) C4'-P energy: -59.814
bonds (distance) P-C4' energy: -50.891
flat angles C4'-P-C4' energy: -51.450
flat angles P-C4'-P energy: -35.955
tors. eta vs tors. theta energy: -24.591
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1101.161506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.161506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.269761 (E_RNA)
where:
Base-Base interactions energy: -766.254
where: short stacking energy: -318.391
Base-Backbone interact. energy: -0.219
local terms energy: -334.796856
where:
bonds (distance) C4'-P energy: -65.643
bonds (distance) P-C4' energy: -70.861
flat angles C4'-P-C4' energy: -76.018
flat angles P-C4'-P energy: -42.917
tors. eta vs tors. theta energy: -79.358
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1058.681832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.681832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.971080 (E_RNA)
where:
Base-Base interactions energy: -734.684
where: short stacking energy: -311.156
Base-Backbone interact. energy: -2.908
local terms energy: -321.379139
where:
bonds (distance) C4'-P energy: -62.880
bonds (distance) P-C4' energy: -58.892
flat angles C4'-P-C4' energy: -63.528
flat angles P-C4'-P energy: -44.581
tors. eta vs tors. theta energy: -91.498
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -939.244622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.244622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.471671 (E_RNA)
where:
Base-Base interactions energy: -653.394
where: short stacking energy: -276.304
Base-Backbone interact. energy: -1.231
local terms energy: -284.846795
where:
bonds (distance) C4'-P energy: -56.998
bonds (distance) P-C4' energy: -60.443
flat angles C4'-P-C4' energy: -66.228
flat angles P-C4'-P energy: -39.353
tors. eta vs tors. theta energy: -61.825
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -947.078267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.078267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.389477 (E_RNA)
where:
Base-Base interactions energy: -653.759
where: short stacking energy: -293.724
Base-Backbone interact. energy: -2.042
local terms energy: -291.589302
where:
bonds (distance) C4'-P energy: -62.910
bonds (distance) P-C4' energy: -55.577
flat angles C4'-P-C4' energy: -60.791
flat angles P-C4'-P energy: -43.531
tors. eta vs tors. theta energy: -68.780
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -870.016007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.016007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.416169 (E_RNA)
where:
Base-Base interactions energy: -608.093
where: short stacking energy: -250.644
Base-Backbone interact. energy: -1.905
local terms energy: -260.417815
where:
bonds (distance) C4'-P energy: -45.466
bonds (distance) P-C4' energy: -62.119
flat angles C4'-P-C4' energy: -56.991
flat angles P-C4'-P energy: -39.135
tors. eta vs tors. theta energy: -56.707
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -788.178618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.427129 (E_RNA)
where:
Base-Base interactions energy: -525.981
where: short stacking energy: -233.701
Base-Backbone interact. energy: 0.916
local terms energy: -263.361791
where:
bonds (distance) C4'-P energy: -44.590
bonds (distance) P-C4' energy: -59.956
flat angles C4'-P-C4' energy: -52.828
flat angles P-C4'-P energy: -46.798
tors. eta vs tors. theta energy: -59.189
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -745.649168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.649168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.962094 (E_RNA)
where:
Base-Base interactions energy: -504.120
where: short stacking energy: -224.508
Base-Backbone interact. energy: 0.326
local terms energy: -242.168196
where:
bonds (distance) C4'-P energy: -56.143
bonds (distance) P-C4' energy: -51.506
flat angles C4'-P-C4' energy: -45.835
flat angles P-C4'-P energy: -34.933
tors. eta vs tors. theta energy: -53.750
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -710.915969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.915969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.567981 (E_RNA)
where:
Base-Base interactions energy: -481.434
where: short stacking energy: -214.661
Base-Backbone interact. energy: -0.635
local terms energy: -229.498622
where:
bonds (distance) C4'-P energy: -49.588
bonds (distance) P-C4' energy: -53.800
flat angles C4'-P-C4' energy: -53.864
flat angles P-C4'-P energy: -27.384
tors. eta vs tors. theta energy: -44.863
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -673.175194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.175194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.358833 (E_RNA)
where:
Base-Base interactions energy: -447.737
where: short stacking energy: -184.680
Base-Backbone interact. energy: 1.598
local terms energy: -228.219414
where:
bonds (distance) C4'-P energy: -56.789
bonds (distance) P-C4' energy: -53.499
flat angles C4'-P-C4' energy: -59.349
flat angles P-C4'-P energy: -27.419
tors. eta vs tors. theta energy: -31.162
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -657.427666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.427666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.652313 (E_RNA)
where:
Base-Base interactions energy: -453.364
where: short stacking energy: -179.402
Base-Backbone interact. energy: 0.219
local terms energy: -204.507447
where:
bonds (distance) C4'-P energy: -35.827
bonds (distance) P-C4' energy: -54.094
flat angles C4'-P-C4' energy: -55.162
flat angles P-C4'-P energy: -32.336
tors. eta vs tors. theta energy: -27.089
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1100.461346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.461346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.663209 (E_RNA)
where:
Base-Base interactions energy: -783.012
where: short stacking energy: -330.979
Base-Backbone interact. energy: -2.004
local terms energy: -315.647239
where:
bonds (distance) C4'-P energy: -56.390
bonds (distance) P-C4' energy: -67.044
flat angles C4'-P-C4' energy: -72.836
flat angles P-C4'-P energy: -38.831
tors. eta vs tors. theta energy: -80.546
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1054.512184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.512184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.984803 (E_RNA)
where:
Base-Base interactions energy: -750.206
where: short stacking energy: -315.395
Base-Backbone interact. energy: 3.003
local terms energy: -307.782469
where:
bonds (distance) C4'-P energy: -59.548
bonds (distance) P-C4' energy: -54.238
flat angles C4'-P-C4' energy: -74.329
flat angles P-C4'-P energy: -36.339
tors. eta vs tors. theta energy: -83.328
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -956.284483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.284483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.678980 (E_RNA)
where:
Base-Base interactions energy: -653.420
where: short stacking energy: -281.525
Base-Backbone interact. energy: 1.958
local terms energy: -305.217161
where:
bonds (distance) C4'-P energy: -63.585
bonds (distance) P-C4' energy: -64.804
flat angles C4'-P-C4' energy: -66.424
flat angles P-C4'-P energy: -42.348
tors. eta vs tors. theta energy: -68.056
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -925.138215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.138215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.044123 (E_RNA)
where:
Base-Base interactions energy: -626.996
where: short stacking energy: -251.438
Base-Backbone interact. energy: -0.344
local terms energy: -298.703977
where:
bonds (distance) C4'-P energy: -51.861
bonds (distance) P-C4' energy: -59.390
flat angles C4'-P-C4' energy: -68.127
flat angles P-C4'-P energy: -42.063
tors. eta vs tors. theta energy: -77.264
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -891.268847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.268847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.197704 (E_RNA)
where:
Base-Base interactions energy: -600.952
where: short stacking energy: -271.347
Base-Backbone interact. energy: -3.605
local terms energy: -287.641283
where:
bonds (distance) C4'-P energy: -52.743
bonds (distance) P-C4' energy: -57.925
flat angles C4'-P-C4' energy: -66.875
flat angles P-C4'-P energy: -46.487
tors. eta vs tors. theta energy: -63.611
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -814.126918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.126918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.633139 (E_RNA)
where:
Base-Base interactions energy: -543.787
where: short stacking energy: -243.717
Base-Backbone interact. energy: -0.944
local terms energy: -269.901882
where:
bonds (distance) C4'-P energy: -57.220
bonds (distance) P-C4' energy: -63.900
flat angles C4'-P-C4' energy: -56.815
flat angles P-C4'-P energy: -41.898
tors. eta vs tors. theta energy: -50.069
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -750.299189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.299189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.055897 (E_RNA)
where:
Base-Base interactions energy: -513.699
where: short stacking energy: -218.982
Base-Backbone interact. energy: -1.865
local terms energy: -235.492612
where:
bonds (distance) C4'-P energy: -55.456
bonds (distance) P-C4' energy: -51.937
flat angles C4'-P-C4' energy: -46.723
flat angles P-C4'-P energy: -32.966
tors. eta vs tors. theta energy: -48.411
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -726.983775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.983775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.048889 (E_RNA)
where:
Base-Base interactions energy: -481.774
where: short stacking energy: -203.141
Base-Backbone interact. energy: -1.532
local terms energy: -247.743212
where:
bonds (distance) C4'-P energy: -60.402
bonds (distance) P-C4' energy: -56.866
flat angles C4'-P-C4' energy: -56.922
flat angles P-C4'-P energy: -39.724
tors. eta vs tors. theta energy: -33.828
Dist. restrs. and SS energy: 4.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -698.289769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.289769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.965333 (E_RNA)
where:
Base-Base interactions energy: -466.246
where: short stacking energy: -215.540
Base-Backbone interact. energy: -2.568
local terms energy: -230.151854
where:
bonds (distance) C4'-P energy: -52.234
bonds (distance) P-C4' energy: -53.434
flat angles C4'-P-C4' energy: -54.407
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -45.749
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -651.504212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.504212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.349564 (E_RNA)
where:
Base-Base interactions energy: -454.383
where: short stacking energy: -202.291
Base-Backbone interact. energy: 0.392
local terms energy: -198.358012
where:
bonds (distance) C4'-P energy: -43.188
bonds (distance) P-C4' energy: -50.376
flat angles C4'-P-C4' energy: -55.608
flat angles P-C4'-P energy: -26.637
tors. eta vs tors. theta energy: -22.550
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1096.503363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.503363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.220082 (E_RNA)
where:
Base-Base interactions energy: -783.013
where: short stacking energy: -319.370
Base-Backbone interact. energy: -2.108
local terms energy: -312.099066
where:
bonds (distance) C4'-P energy: -63.163
bonds (distance) P-C4' energy: -58.408
flat angles C4'-P-C4' energy: -70.969
flat angles P-C4'-P energy: -43.913
tors. eta vs tors. theta energy: -75.647
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1059.731871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.731871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.247378 (E_RNA)
where:
Base-Base interactions energy: -750.795
where: short stacking energy: -302.593
Base-Backbone interact. energy: 0.477
local terms energy: -312.929175
where:
bonds (distance) C4'-P energy: -61.414
bonds (distance) P-C4' energy: -62.227
flat angles C4'-P-C4' energy: -67.937
flat angles P-C4'-P energy: -44.917
tors. eta vs tors. theta energy: -76.434
Dist. restrs. and SS energy: 3.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -986.204434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.204434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.387765 (E_RNA)
where:
Base-Base interactions energy: -691.971
where: short stacking energy: -298.167
Base-Backbone interact. energy: -1.354
local terms energy: -293.062674
where:
bonds (distance) C4'-P energy: -49.815
bonds (distance) P-C4' energy: -61.277
flat angles C4'-P-C4' energy: -72.131
flat angles P-C4'-P energy: -32.512
tors. eta vs tors. theta energy: -77.328
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -939.297669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.297669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.816899 (E_RNA)
where:
Base-Base interactions energy: -649.766
where: short stacking energy: -268.660
Base-Backbone interact. energy: -0.471
local terms energy: -289.579938
where:
bonds (distance) C4'-P energy: -59.810
bonds (distance) P-C4' energy: -64.108
flat angles C4'-P-C4' energy: -62.682
flat angles P-C4'-P energy: -34.834
tors. eta vs tors. theta energy: -68.146
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -900.552121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.552121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.247246 (E_RNA)
where:
Base-Base interactions energy: -609.384
where: short stacking energy: -253.644
Base-Backbone interact. energy: -0.875
local terms energy: -290.988865
where:
bonds (distance) C4'-P energy: -67.022
bonds (distance) P-C4' energy: -63.341
flat angles C4'-P-C4' energy: -63.969
flat angles P-C4'-P energy: -33.227
tors. eta vs tors. theta energy: -63.429
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -798.313207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.313207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.531268 (E_RNA)
where:
Base-Base interactions energy: -540.199
where: short stacking energy: -222.910
Base-Backbone interact. energy: 1.268
local terms energy: -259.600244
where:
bonds (distance) C4'-P energy: -46.166
bonds (distance) P-C4' energy: -63.663
flat angles C4'-P-C4' energy: -64.991
flat angles P-C4'-P energy: -38.839
tors. eta vs tors. theta energy: -45.940
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -736.271446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.271446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.559139 (E_RNA)
where:
Base-Base interactions energy: -505.087
where: short stacking energy: -226.690
Base-Backbone interact. energy: 1.530
local terms energy: -233.002472
where:
bonds (distance) C4'-P energy: -50.713
bonds (distance) P-C4' energy: -47.687
flat angles C4'-P-C4' energy: -51.616
flat angles P-C4'-P energy: -36.033
tors. eta vs tors. theta energy: -46.954
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -702.287644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.287644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.135176 (E_RNA)
where:
Base-Base interactions energy: -476.736
where: short stacking energy: -193.605
Base-Backbone interact. energy: 5.272
local terms energy: -231.670784
where:
bonds (distance) C4'-P energy: -46.765
bonds (distance) P-C4' energy: -64.163
flat angles C4'-P-C4' energy: -56.047
flat angles P-C4'-P energy: -30.277
tors. eta vs tors. theta energy: -34.419
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -704.777572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.777572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.401752 (E_RNA)
where:
Base-Base interactions energy: -499.478
where: short stacking energy: -229.467
Base-Backbone interact. energy: 4.960
local terms energy: -210.882939
where:
bonds (distance) C4'-P energy: -42.823
bonds (distance) P-C4' energy: -52.250
flat angles C4'-P-C4' energy: -43.760
flat angles P-C4'-P energy: -20.311
tors. eta vs tors. theta energy: -51.739
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -653.872895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.872895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.607117 (E_RNA)
where:
Base-Base interactions energy: -423.957
where: short stacking energy: -178.415
Base-Backbone interact. energy: -2.029
local terms energy: -228.621398
where:
bonds (distance) C4'-P energy: -55.789
bonds (distance) P-C4' energy: -50.683
flat angles C4'-P-C4' energy: -55.631
flat angles P-C4'-P energy: -29.384
tors. eta vs tors. theta energy: -37.134
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1095.856597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.856597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.639871 (E_RNA)
where:
Base-Base interactions energy: -773.776
where: short stacking energy: -317.595
Base-Backbone interact. energy: 0.473
local terms energy: -323.337043
where:
bonds (distance) C4'-P energy: -65.476
bonds (distance) P-C4' energy: -62.408
flat angles C4'-P-C4' energy: -69.790
flat angles P-C4'-P energy: -52.634
tors. eta vs tors. theta energy: -73.030
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1051.942226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.942226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.017508 (E_RNA)
where:
Base-Base interactions energy: -717.838
where: short stacking energy: -309.471
Base-Backbone interact. energy: -0.930
local terms energy: -336.249521
where:
bonds (distance) C4'-P energy: -68.395
bonds (distance) P-C4' energy: -53.625
flat angles C4'-P-C4' energy: -73.626
flat angles P-C4'-P energy: -52.372
tors. eta vs tors. theta energy: -88.231
Dist. restrs. and SS energy: 3.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -970.598264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.598264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.863518 (E_RNA)
where:
Base-Base interactions energy: -686.214
where: short stacking energy: -284.418
Base-Backbone interact. energy: 0.269
local terms energy: -284.918741
where:
bonds (distance) C4'-P energy: -58.435
bonds (distance) P-C4' energy: -59.467
flat angles C4'-P-C4' energy: -69.346
flat angles P-C4'-P energy: -28.697
tors. eta vs tors. theta energy: -68.975
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -910.127336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.127336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.408474 (E_RNA)
where:
Base-Base interactions energy: -634.785
where: short stacking energy: -264.503
Base-Backbone interact. energy: -0.301
local terms energy: -275.321857
where:
bonds (distance) C4'-P energy: -44.959
bonds (distance) P-C4' energy: -56.126
flat angles C4'-P-C4' energy: -58.315
flat angles P-C4'-P energy: -49.281
tors. eta vs tors. theta energy: -66.641
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -928.094511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.094511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.352788 (E_RNA)
where:
Base-Base interactions energy: -625.438
where: short stacking energy: -278.219
Base-Backbone interact. energy: -1.405
local terms energy: -301.510376
where:
bonds (distance) C4'-P energy: -57.523
bonds (distance) P-C4' energy: -58.071
flat angles C4'-P-C4' energy: -70.429
flat angles P-C4'-P energy: -41.132
tors. eta vs tors. theta energy: -74.356
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -749.317839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.317839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.636213 (E_RNA)
where:
Base-Base interactions energy: -485.019
where: short stacking energy: -193.707
Base-Backbone interact. energy: 2.001
local terms energy: -268.618165
where:
bonds (distance) C4'-P energy: -65.003
bonds (distance) P-C4' energy: -65.069
flat angles C4'-P-C4' energy: -59.651
flat angles P-C4'-P energy: -34.646
tors. eta vs tors. theta energy: -44.248
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -732.326760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.326760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.727292 (E_RNA)
where:
Base-Base interactions energy: -500.779
where: short stacking energy: -224.890
Base-Backbone interact. energy: 0.498
local terms energy: -232.445799
where:
bonds (distance) C4'-P energy: -54.126
bonds (distance) P-C4' energy: -52.406
flat angles C4'-P-C4' energy: -62.372
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -38.846
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -737.195320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.195320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.132675 (E_RNA)
where:
Base-Base interactions energy: -494.850
where: short stacking energy: -211.092
Base-Backbone interact. energy: 1.763
local terms energy: -245.045429
where:
bonds (distance) C4'-P energy: -51.916
bonds (distance) P-C4' energy: -53.163
flat angles C4'-P-C4' energy: -54.556
flat angles P-C4'-P energy: -41.574
tors. eta vs tors. theta energy: -43.837
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -689.668419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.668419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.069024 (E_RNA)
where:
Base-Base interactions energy: -472.076
where: short stacking energy: -190.689
Base-Backbone interact. energy: -0.858
local terms energy: -221.135867
where:
bonds (distance) C4'-P energy: -37.491
bonds (distance) P-C4' energy: -57.122
flat angles C4'-P-C4' energy: -53.081
flat angles P-C4'-P energy: -39.003
tors. eta vs tors. theta energy: -34.438
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: 10, replica: 10
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -653.923405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.923405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.962271 (E_RNA)
where:
Base-Base interactions energy: -422.963
where: short stacking energy: -186.024
Base-Backbone interact. energy: -0.972
local terms energy: -231.027265
where:
bonds (distance) C4'-P energy: -55.898
bonds (distance) P-C4' energy: -68.471
flat angles C4'-P-C4' energy: -40.371
flat angles P-C4'-P energy: -30.474
tors. eta vs tors. theta energy: -35.813
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1096.695481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.695481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.396144 (E_RNA)
where:
Base-Base interactions energy: -750.218
where: short stacking energy: -323.382
Base-Backbone interact. energy: -1.597
local terms energy: -348.581232
where:
bonds (distance) C4'-P energy: -70.480
bonds (distance) P-C4' energy: -61.711
flat angles C4'-P-C4' energy: -74.693
flat angles P-C4'-P energy: -45.809
tors. eta vs tors. theta energy: -95.889
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: 6
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1071.660391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.660391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.836700 (E_RNA)
where:
Base-Base interactions energy: -754.667
where: short stacking energy: -317.713
Base-Backbone interact. energy: -2.362
local terms energy: -314.807963
where:
bonds (distance) C4'-P energy: -57.449
bonds (distance) P-C4' energy: -62.083
flat angles C4'-P-C4' energy: -69.161
flat angles P-C4'-P energy: -46.638
tors. eta vs tors. theta energy: -79.476
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -997.864105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.864105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.094673 (E_RNA)
where:
Base-Base interactions energy: -706.755
where: short stacking energy: -277.511
Base-Backbone interact. energy: -1.048
local terms energy: -290.291974
where:
bonds (distance) C4'-P energy: -61.325
bonds (distance) P-C4' energy: -58.171
flat angles C4'-P-C4' energy: -67.719
flat angles P-C4'-P energy: -43.566
tors. eta vs tors. theta energy: -59.510
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -937.846767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.846767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.077988 (E_RNA)
where:
Base-Base interactions energy: -648.059
where: short stacking energy: -271.522
Base-Backbone interact. energy: -1.251
local terms energy: -288.768057
where:
bonds (distance) C4'-P energy: -46.710
bonds (distance) P-C4' energy: -66.111
flat angles C4'-P-C4' energy: -68.119
flat angles P-C4'-P energy: -40.094
tors. eta vs tors. theta energy: -67.734
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -889.741599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.741599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.830069 (E_RNA)
where:
Base-Base interactions energy: -587.942
where: short stacking energy: -262.248
Base-Backbone interact. energy: -2.317
local terms energy: -299.570912
where:
bonds (distance) C4'-P energy: -59.581
bonds (distance) P-C4' energy: -59.962
flat angles C4'-P-C4' energy: -65.205
flat angles P-C4'-P energy: -47.833
tors. eta vs tors. theta energy: -66.991
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -829.647440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.647440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.131376 (E_RNA)
where:
Base-Base interactions energy: -572.812
where: short stacking energy: -239.105
Base-Backbone interact. energy: -0.850
local terms energy: -256.469701
where:
bonds (distance) C4'-P energy: -60.449
bonds (distance) P-C4' energy: -60.897
flat angles C4'-P-C4' energy: -58.527
flat angles P-C4'-P energy: -27.238
tors. eta vs tors. theta energy: -49.359
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -743.046284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.046284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.260220 (E_RNA)
where:
Base-Base interactions energy: -486.088
where: short stacking energy: -218.719
Base-Backbone interact. energy: 2.706
local terms energy: -262.877932
where:
bonds (distance) C4'-P energy: -64.607
bonds (distance) P-C4' energy: -67.841
flat angles C4'-P-C4' energy: -44.556
flat angles P-C4'-P energy: -39.840
tors. eta vs tors. theta energy: -46.034
Dist. restrs. and SS energy: 3.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -721.740296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.740296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.125363 (E_RNA)
where:
Base-Base interactions energy: -466.535
where: short stacking energy: -206.743
Base-Backbone interact. energy: -2.326
local terms energy: -254.264296
where:
bonds (distance) C4'-P energy: -55.168
bonds (distance) P-C4' energy: -68.410
flat angles C4'-P-C4' energy: -59.471
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -48.447
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -699.019241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.019241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.477728 (E_RNA)
where:
Base-Base interactions energy: -470.737
where: short stacking energy: -199.986
Base-Backbone interact. energy: 0.401
local terms energy: -231.141772
where:
bonds (distance) C4'-P energy: -55.547
bonds (distance) P-C4' energy: -50.217
flat angles C4'-P-C4' energy: -53.006
flat angles P-C4'-P energy: -38.924
tors. eta vs tors. theta energy: -33.447
Dist. restrs. and SS energy: 2.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -658.757005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.757005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.943645 (E_RNA)
where:
Base-Base interactions energy: -452.334
where: short stacking energy: -195.588
Base-Backbone interact. energy: 8.207
local terms energy: -215.817490
where:
bonds (distance) C4'-P energy: -47.800
bonds (distance) P-C4' energy: -55.272
flat angles C4'-P-C4' energy: -49.020
flat angles P-C4'-P energy: -27.790
tors. eta vs tors. theta energy: -35.935
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1087.728725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.728725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.659391 (E_RNA)
where:
Base-Base interactions energy: -747.798
where: short stacking energy: -326.608
Base-Backbone interact. energy: -0.433
local terms energy: -341.428402
where:
bonds (distance) C4'-P energy: -57.955
bonds (distance) P-C4' energy: -68.546
flat angles C4'-P-C4' energy: -74.194
flat angles P-C4'-P energy: -47.350
tors. eta vs tors. theta energy: -93.383
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1063.911382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.911382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.294982 (E_RNA)
where:
Base-Base interactions energy: -754.124
where: short stacking energy: -315.071
Base-Backbone interact. energy: -3.913
local terms energy: -306.257785
where:
bonds (distance) C4'-P energy: -52.663
bonds (distance) P-C4' energy: -56.991
flat angles C4'-P-C4' energy: -69.288
flat angles P-C4'-P energy: -47.940
tors. eta vs tors. theta energy: -79.376
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -983.694749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.694749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.120211 (E_RNA)
where:
Base-Base interactions energy: -672.442
where: short stacking energy: -292.732
Base-Backbone interact. energy: -1.524
local terms energy: -310.153794
where:
bonds (distance) C4'-P energy: -64.242
bonds (distance) P-C4' energy: -64.658
flat angles C4'-P-C4' energy: -73.863
flat angles P-C4'-P energy: -28.512
tors. eta vs tors. theta energy: -78.879
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -932.330603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.330603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.065246 (E_RNA)
where:
Base-Base interactions energy: -649.523
where: short stacking energy: -269.089
Base-Backbone interact. energy: -0.265
local terms energy: -283.277801
where:
bonds (distance) C4'-P energy: -58.436
bonds (distance) P-C4' energy: -67.013
flat angles C4'-P-C4' energy: -60.349
flat angles P-C4'-P energy: -35.780
tors. eta vs tors. theta energy: -61.699
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -921.566866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.566866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.416657 (E_RNA)
where:
Base-Base interactions energy: -616.662
where: short stacking energy: -277.003
Base-Backbone interact. energy: -2.034
local terms energy: -303.720242
where:
bonds (distance) C4'-P energy: -61.771
bonds (distance) P-C4' energy: -48.926
flat angles C4'-P-C4' energy: -74.395
flat angles P-C4'-P energy: -47.160
tors. eta vs tors. theta energy: -71.468
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -837.619131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.619131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.876307 (E_RNA)
where:
Base-Base interactions energy: -583.534
where: short stacking energy: -241.374
Base-Backbone interact. energy: -0.930
local terms energy: -253.412217
where:
bonds (distance) C4'-P energy: -54.976
bonds (distance) P-C4' energy: -53.463
flat angles C4'-P-C4' energy: -62.270
flat angles P-C4'-P energy: -39.449
tors. eta vs tors. theta energy: -43.255
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: 7, replica: 2
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -756.082620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.082620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.631314 (E_RNA)
where:
Base-Base interactions energy: -525.007
where: short stacking energy: -238.789
Base-Backbone interact. energy: 0.359
local terms energy: -234.983425
where:
bonds (distance) C4'-P energy: -51.864
bonds (distance) P-C4' energy: -45.695
flat angles C4'-P-C4' energy: -56.295
flat angles P-C4'-P energy: -31.861
tors. eta vs tors. theta energy: -49.268
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: 8, replica: 4
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -723.474831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.474831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.805766 (E_RNA)
where:
Base-Base interactions energy: -477.038
where: short stacking energy: -211.088
Base-Backbone interact. energy: -1.623
local terms energy: -245.144724
where:
bonds (distance) C4'-P energy: -50.331
bonds (distance) P-C4' energy: -66.176
flat angles C4'-P-C4' energy: -64.049
flat angles P-C4'-P energy: -28.908
tors. eta vs tors. theta energy: -35.680
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -677.255742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.255742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.988159 (E_RNA)
where:
Base-Base interactions energy: -449.075
where: short stacking energy: -184.446
Base-Backbone interact. energy: -0.737
local terms energy: -228.176793
where:
bonds (distance) C4'-P energy: -61.798
bonds (distance) P-C4' energy: -59.347
flat angles C4'-P-C4' energy: -53.759
flat angles P-C4'-P energy: -24.331
tors. eta vs tors. theta energy: -28.941
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -665.205302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.205302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.137700 (E_RNA)
where:
Base-Base interactions energy: -437.378
where: short stacking energy: -179.760
Base-Backbone interact. energy: 2.974
local terms energy: -231.733579
where:
bonds (distance) C4'-P energy: -44.098
bonds (distance) P-C4' energy: -57.289
flat angles C4'-P-C4' energy: -60.660
flat angles P-C4'-P energy: -34.335
tors. eta vs tors. theta energy: -35.353
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1097.842575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.842575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.808917 (E_RNA)
where:
Base-Base interactions energy: -767.138
where: short stacking energy: -313.558
Base-Backbone interact. energy: -1.132
local terms energy: -330.539426
where:
bonds (distance) C4'-P energy: -56.581
bonds (distance) P-C4' energy: -77.102
flat angles C4'-P-C4' energy: -75.652
flat angles P-C4'-P energy: -44.585
tors. eta vs tors. theta energy: -76.619
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1053.302765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.302765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.595057 (E_RNA)
where:
Base-Base interactions energy: -734.174
where: short stacking energy: -297.000
Base-Backbone interact. energy: -1.735
local terms energy: -320.685971
where:
bonds (distance) C4'-P energy: -57.002
bonds (distance) P-C4' energy: -63.653
flat angles C4'-P-C4' energy: -69.532
flat angles P-C4'-P energy: -53.444
tors. eta vs tors. theta energy: -77.054
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: 3, replica: 3
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -988.375657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.375657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.937183 (E_RNA)
where:
Base-Base interactions energy: -675.614
where: short stacking energy: -297.665
Base-Backbone interact. energy: -2.653
local terms energy: -310.670235
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -62.567
flat angles C4'-P-C4' energy: -65.314
flat angles P-C4'-P energy: -41.423
tors. eta vs tors. theta energy: -77.915
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -935.484888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.484888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.645406 (E_RNA)
where:
Base-Base interactions energy: -656.000
where: short stacking energy: -270.219
Base-Backbone interact. energy: -1.031
local terms energy: -278.614703
where:
bonds (distance) C4'-P energy: -60.620
bonds (distance) P-C4' energy: -58.931
flat angles C4'-P-C4' energy: -64.156
flat angles P-C4'-P energy: -36.964
tors. eta vs tors. theta energy: -57.943
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -896.550293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.550293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.870269 (E_RNA)
where:
Base-Base interactions energy: -611.209
where: short stacking energy: -267.624
Base-Backbone interact. energy: -1.064
local terms energy: -284.597326
where:
bonds (distance) C4'-P energy: -55.297
bonds (distance) P-C4' energy: -58.876
flat angles C4'-P-C4' energy: -65.398
flat angles P-C4'-P energy: -37.375
tors. eta vs tors. theta energy: -67.652
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -808.252167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.252167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.741338 (E_RNA)
where:
Base-Base interactions energy: -541.533
where: short stacking energy: -233.908
Base-Backbone interact. energy: 3.572
local terms energy: -270.779761
where:
bonds (distance) C4'-P energy: -68.576
bonds (distance) P-C4' energy: -60.995
flat angles C4'-P-C4' energy: -63.182
flat angles P-C4'-P energy: -26.693
tors. eta vs tors. theta energy: -51.334
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -733.708254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.708254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.650458 (E_RNA)
where:
Base-Base interactions energy: -516.326
where: short stacking energy: -222.465
Base-Backbone interact. energy: -1.218
local terms energy: -217.106598
where:
bonds (distance) C4'-P energy: -61.570
bonds (distance) P-C4' energy: -59.874
flat angles C4'-P-C4' energy: -48.179
flat angles P-C4'-P energy: -17.097
tors. eta vs tors. theta energy: -30.387
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -707.700577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.700577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.050135 (E_RNA)
where:
Base-Base interactions energy: -451.169
where: short stacking energy: -188.337
Base-Backbone interact. energy: -2.205
local terms energy: -255.676265
where:
bonds (distance) C4'-P energy: -58.615
bonds (distance) P-C4' energy: -63.092
flat angles C4'-P-C4' energy: -55.221
flat angles P-C4'-P energy: -41.674
tors. eta vs tors. theta energy: -37.075
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -682.569363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.569363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.195275 (E_RNA)
where:
Base-Base interactions energy: -473.613
where: short stacking energy: -206.006
Base-Backbone interact. energy: -2.465
local terms energy: -207.117643
where:
bonds (distance) C4'-P energy: -48.292
bonds (distance) P-C4' energy: -48.556
flat angles C4'-P-C4' energy: -53.393
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -33.282
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -662.130539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.130539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.437283 (E_RNA)
where:
Base-Base interactions energy: -446.355
where: short stacking energy: -191.979
Base-Backbone interact. energy: -1.208
local terms energy: -215.874035
where:
bonds (distance) C4'-P energy: -45.103
bonds (distance) P-C4' energy: -44.011
flat angles C4'-P-C4' energy: -52.627
flat angles P-C4'-P energy: -36.206
tors. eta vs tors. theta energy: -37.927
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1116.798892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.798892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.466393 (E_RNA)
where:
Base-Base interactions energy: -789.885
where: short stacking energy: -305.978
Base-Backbone interact. energy: 0.105
local terms energy: -327.686244
where:
bonds (distance) C4'-P energy: -67.999
bonds (distance) P-C4' energy: -55.229
flat angles C4'-P-C4' energy: -75.320
flat angles P-C4'-P energy: -46.434
tors. eta vs tors. theta energy: -82.703
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1042.825355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.825355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.243940 (E_RNA)
where:
Base-Base interactions energy: -739.954
where: short stacking energy: -307.733
Base-Backbone interact. energy: -0.242
local terms energy: -305.048073
where:
bonds (distance) C4'-P energy: -51.608
bonds (distance) P-C4' energy: -63.602
flat angles C4'-P-C4' energy: -66.631
flat angles P-C4'-P energy: -40.124
tors. eta vs tors. theta energy: -83.082
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -965.871785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.871785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.355401 (E_RNA)
where:
Base-Base interactions energy: -675.783
where: short stacking energy: -273.771
Base-Backbone interact. energy: -3.626
local terms energy: -286.946080
where:
bonds (distance) C4'-P energy: -59.879
bonds (distance) P-C4' energy: -55.440
flat angles C4'-P-C4' energy: -64.235
flat angles P-C4'-P energy: -35.486
tors. eta vs tors. theta energy: -71.905
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -935.127486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.127486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.550164 (E_RNA)
where:
Base-Base interactions energy: -657.392
where: short stacking energy: -266.405
Base-Backbone interact. energy: -2.608
local terms energy: -275.549677
where:
bonds (distance) C4'-P energy: -53.995
bonds (distance) P-C4' energy: -61.284
flat angles C4'-P-C4' energy: -56.196
flat angles P-C4'-P energy: -43.533
tors. eta vs tors. theta energy: -60.542
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -916.861011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.861011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.280848 (E_RNA)
where:
Base-Base interactions energy: -632.723
where: short stacking energy: -268.981
Base-Backbone interact. energy: -0.878
local terms energy: -283.679569
where:
bonds (distance) C4'-P energy: -57.743
bonds (distance) P-C4' energy: -56.025
flat angles C4'-P-C4' energy: -62.601
flat angles P-C4'-P energy: -33.939
tors. eta vs tors. theta energy: -73.372
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -799.702237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.702237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.147238 (E_RNA)
where:
Base-Base interactions energy: -537.949
where: short stacking energy: -241.775
Base-Backbone interact. energy: -2.570
local terms energy: -259.628898
where:
bonds (distance) C4'-P energy: -51.011
bonds (distance) P-C4' energy: -53.021
flat angles C4'-P-C4' energy: -63.144
flat angles P-C4'-P energy: -36.388
tors. eta vs tors. theta energy: -56.065
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -776.492082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.492082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.155635 (E_RNA)
where:
Base-Base interactions energy: -526.513
where: short stacking energy: -243.785
Base-Backbone interact. energy: 3.272
local terms energy: -253.914906
where:
bonds (distance) C4'-P energy: -56.530
bonds (distance) P-C4' energy: -56.849
flat angles C4'-P-C4' energy: -57.292
flat angles P-C4'-P energy: -31.024
tors. eta vs tors. theta energy: -52.220
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -720.123584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.123584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.997106 (E_RNA)
where:
Base-Base interactions energy: -474.797
where: short stacking energy: -193.353
Base-Backbone interact. energy: -2.123
local terms energy: -246.076948
where:
bonds (distance) C4'-P energy: -60.792
bonds (distance) P-C4' energy: -63.957
flat angles C4'-P-C4' energy: -53.772
flat angles P-C4'-P energy: -34.369
tors. eta vs tors. theta energy: -33.187
Dist. restrs. and SS energy: 2.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -686.578334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.578334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.291601 (E_RNA)
where:
Base-Base interactions energy: -457.529
where: short stacking energy: -187.684
Base-Backbone interact. energy: 2.028
local terms energy: -232.791506
where:
bonds (distance) C4'-P energy: -60.595
bonds (distance) P-C4' energy: -58.103
flat angles C4'-P-C4' energy: -53.275
flat angles P-C4'-P energy: -38.685
tors. eta vs tors. theta energy: -22.133
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -670.760396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.760396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.849027 (E_RNA)
where:
Base-Base interactions energy: -453.272
where: short stacking energy: -193.764
Base-Backbone interact. energy: -0.878
local terms energy: -217.698746
where:
bonds (distance) C4'-P energy: -61.031
bonds (distance) P-C4' energy: -50.588
flat angles C4'-P-C4' energy: -47.514
flat angles P-C4'-P energy: -26.029
tors. eta vs tors. theta energy: -32.537
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1100.844478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.844478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.281467 (E_RNA)
where:
Base-Base interactions energy: -782.033
where: short stacking energy: -324.155
Base-Backbone interact. energy: -0.978
local terms energy: -318.270121
where:
bonds (distance) C4'-P energy: -66.715
bonds (distance) P-C4' energy: -61.557
flat angles C4'-P-C4' energy: -62.586
flat angles P-C4'-P energy: -47.062
tors. eta vs tors. theta energy: -80.350
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1053.025148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.025148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.536311 (E_RNA)
where:
Base-Base interactions energy: -732.335
where: short stacking energy: -312.128
Base-Backbone interact. energy: -1.058
local terms energy: -323.142636
where:
bonds (distance) C4'-P energy: -49.871
bonds (distance) P-C4' energy: -66.838
flat angles C4'-P-C4' energy: -72.441
flat angles P-C4'-P energy: -46.439
tors. eta vs tors. theta energy: -87.553
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: 3, replica: 3
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -966.946044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.946044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.711473 (E_RNA)
where:
Base-Base interactions energy: -658.179
where: short stacking energy: -291.971
Base-Backbone interact. energy: -1.715
local terms energy: -307.817545
where:
bonds (distance) C4'-P energy: -67.399
bonds (distance) P-C4' energy: -62.284
flat angles C4'-P-C4' energy: -68.224
flat angles P-C4'-P energy: -42.444
tors. eta vs tors. theta energy: -67.467
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -922.242501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.242501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.675349 (E_RNA)
where:
Base-Base interactions energy: -637.349
where: short stacking energy: -258.781
Base-Backbone interact. energy: -1.903
local terms energy: -283.423247
where:
bonds (distance) C4'-P energy: -60.069
bonds (distance) P-C4' energy: -62.183
flat angles C4'-P-C4' energy: -70.533
flat angles P-C4'-P energy: -30.422
tors. eta vs tors. theta energy: -60.217
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -922.391820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.391820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.500216 (E_RNA)
where:
Base-Base interactions energy: -630.947
where: short stacking energy: -274.329
Base-Backbone interact. energy: -2.359
local terms energy: -289.194408
where:
bonds (distance) C4'-P energy: -62.314
bonds (distance) P-C4' energy: -59.006
flat angles C4'-P-C4' energy: -67.708
flat angles P-C4'-P energy: -27.741
tors. eta vs tors. theta energy: -72.426
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -810.511653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.511653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.202848 (E_RNA)
where:
Base-Base interactions energy: -551.718
where: short stacking energy: -243.900
Base-Backbone interact. energy: 2.339
local terms energy: -263.824026
where:
bonds (distance) C4'-P energy: -47.992
bonds (distance) P-C4' energy: -59.895
flat angles C4'-P-C4' energy: -56.928
flat angles P-C4'-P energy: -32.068
tors. eta vs tors. theta energy: -66.941
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -733.144026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.144026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.973630 (E_RNA)
where:
Base-Base interactions energy: -486.397
where: short stacking energy: -221.391
Base-Backbone interact. energy: -0.638
local terms energy: -248.939045
where:
bonds (distance) C4'-P energy: -55.770
bonds (distance) P-C4' energy: -58.551
flat angles C4'-P-C4' energy: -58.200
flat angles P-C4'-P energy: -40.221
tors. eta vs tors. theta energy: -36.198
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: 8, replica: 2
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -742.352368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.352368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.358851 (E_RNA)
where:
Base-Base interactions energy: -484.805
where: short stacking energy: -232.747
Base-Backbone interact. energy: 3.112
local terms energy: -261.666031
where:
bonds (distance) C4'-P energy: -58.681
bonds (distance) P-C4' energy: -55.586
flat angles C4'-P-C4' energy: -55.633
flat angles P-C4'-P energy: -42.379
tors. eta vs tors. theta energy: -49.387
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -706.536932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.536932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.293697 (E_RNA)
where:
Base-Base interactions energy: -488.498
where: short stacking energy: -212.973
Base-Backbone interact. energy: 3.885
local terms energy: -222.680489
where:
bonds (distance) C4'-P energy: -45.247
bonds (distance) P-C4' energy: -51.266
flat angles C4'-P-C4' energy: -58.137
flat angles P-C4'-P energy: -28.678
tors. eta vs tors. theta energy: -39.353
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -645.637288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.637288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.118843 (E_RNA)
where:
Base-Base interactions energy: -440.381
where: short stacking energy: -173.511
Base-Backbone interact. energy: 0.051
local terms energy: -205.789020
where:
bonds (distance) C4'-P energy: -46.973
bonds (distance) P-C4' energy: -44.658
flat angles C4'-P-C4' energy: -41.382
flat angles P-C4'-P energy: -40.915
tors. eta vs tors. theta energy: -31.861
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1100.993627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.993627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.102228 (E_RNA)
where:
Base-Base interactions energy: -775.851
where: short stacking energy: -339.006
Base-Backbone interact. energy: -0.846
local terms energy: -324.404910
where:
bonds (distance) C4'-P energy: -65.212
bonds (distance) P-C4' energy: -60.858
flat angles C4'-P-C4' energy: -70.777
flat angles P-C4'-P energy: -43.779
tors. eta vs tors. theta energy: -83.778
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1036.576331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.576331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.115860 (E_RNA)
where:
Base-Base interactions energy: -731.279
where: short stacking energy: -304.204
Base-Backbone interact. energy: -2.329
local terms energy: -305.507716
where:
bonds (distance) C4'-P energy: -62.808
bonds (distance) P-C4' energy: -55.601
flat angles C4'-P-C4' energy: -69.148
flat angles P-C4'-P energy: -33.610
tors. eta vs tors. theta energy: -84.340
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -986.033593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.033593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.456626 (E_RNA)
where:
Base-Base interactions energy: -691.736
where: short stacking energy: -276.235
Base-Backbone interact. energy: -1.798
local terms energy: -292.922598
where:
bonds (distance) C4'-P energy: -62.908
bonds (distance) P-C4' energy: -65.024
flat angles C4'-P-C4' energy: -53.544
flat angles P-C4'-P energy: -34.739
tors. eta vs tors. theta energy: -76.708
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -961.162023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.162023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.392316 (E_RNA)
where:
Base-Base interactions energy: -663.169
where: short stacking energy: -286.232
Base-Backbone interact. energy: -3.630
local terms energy: -294.593463
where:
bonds (distance) C4'-P energy: -67.427
bonds (distance) P-C4' energy: -66.397
flat angles C4'-P-C4' energy: -57.007
flat angles P-C4'-P energy: -37.827
tors. eta vs tors. theta energy: -65.936
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -917.457051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.457051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.767627 (E_RNA)
where:
Base-Base interactions energy: -616.253
where: short stacking energy: -263.391
Base-Backbone interact. energy: -1.013
local terms energy: -300.502302
where:
bonds (distance) C4'-P energy: -57.606
bonds (distance) P-C4' energy: -57.807
flat angles C4'-P-C4' energy: -70.824
flat angles P-C4'-P energy: -38.907
tors. eta vs tors. theta energy: -75.358
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -813.047161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.047161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.215546 (E_RNA)
where:
Base-Base interactions energy: -556.094
where: short stacking energy: -245.886
Base-Backbone interact. energy: -0.790
local terms energy: -259.331700
where:
bonds (distance) C4'-P energy: -46.374
bonds (distance) P-C4' energy: -63.189
flat angles C4'-P-C4' energy: -60.082
flat angles P-C4'-P energy: -38.215
tors. eta vs tors. theta energy: -51.472
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -761.261377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.261377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.534344 (E_RNA)
where:
Base-Base interactions energy: -485.983
where: short stacking energy: -214.073
Base-Backbone interact. energy: -0.198
local terms energy: -275.352976
where:
bonds (distance) C4'-P energy: -56.793
bonds (distance) P-C4' energy: -71.894
flat angles C4'-P-C4' energy: -57.448
flat angles P-C4'-P energy: -42.860
tors. eta vs tors. theta energy: -46.358
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -723.101619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.101619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.050065 (E_RNA)
where:
Base-Base interactions energy: -482.362
where: short stacking energy: -203.380
Base-Backbone interact. energy: -0.440
local terms energy: -241.248549
where:
bonds (distance) C4'-P energy: -59.228
bonds (distance) P-C4' energy: -59.656
flat angles C4'-P-C4' energy: -50.258
flat angles P-C4'-P energy: -36.246
tors. eta vs tors. theta energy: -35.861
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -658.849263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.849263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.623027 (E_RNA)
where:
Base-Base interactions energy: -433.617
where: short stacking energy: -189.381
Base-Backbone interact. energy: 6.499
local terms energy: -232.504627
where:
bonds (distance) C4'-P energy: -55.804
bonds (distance) P-C4' energy: -57.534
flat angles C4'-P-C4' energy: -50.706
flat angles P-C4'-P energy: -40.136
tors. eta vs tors. theta energy: -28.325
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -679.489834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.489834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.151788 (E_RNA)
where:
Base-Base interactions energy: -461.408
where: short stacking energy: -199.603
Base-Backbone interact. energy: 1.784
local terms energy: -220.528234
where:
bonds (distance) C4'-P energy: -60.245
bonds (distance) P-C4' energy: -48.548
flat angles C4'-P-C4' energy: -47.601
flat angles P-C4'-P energy: -29.360
tors. eta vs tors. theta energy: -34.775
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1090.752334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.752334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.812930 (E_RNA)
where:
Base-Base interactions energy: -763.546
where: short stacking energy: -314.043
Base-Backbone interact. energy: 0.702
local terms energy: -327.968851
where:
bonds (distance) C4'-P energy: -68.361
bonds (distance) P-C4' energy: -68.880
flat angles C4'-P-C4' energy: -68.818
flat angles P-C4'-P energy: -46.533
tors. eta vs tors. theta energy: -75.377
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1047.815057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.815057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.185347 (E_RNA)
where:
Base-Base interactions energy: -733.465
where: short stacking energy: -298.762
Base-Backbone interact. energy: -0.939
local terms energy: -313.781503
where:
bonds (distance) C4'-P energy: -56.876
bonds (distance) P-C4' energy: -65.434
flat angles C4'-P-C4' energy: -67.483
flat angles P-C4'-P energy: -46.013
tors. eta vs tors. theta energy: -77.975
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1026.899529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.899529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.405021 (E_RNA)
where:
Base-Base interactions energy: -705.149
where: short stacking energy: -297.054
Base-Backbone interact. energy: -2.960
local terms energy: -319.295963
where:
bonds (distance) C4'-P energy: -61.401
bonds (distance) P-C4' energy: -63.227
flat angles C4'-P-C4' energy: -66.690
flat angles P-C4'-P energy: -52.598
tors. eta vs tors. theta energy: -75.380
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -983.270077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.270077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.385356 (E_RNA)
where:
Base-Base interactions energy: -699.679
where: short stacking energy: -280.790
Base-Backbone interact. energy: 1.959
local terms energy: -285.664870
where:
bonds (distance) C4'-P energy: -50.873
bonds (distance) P-C4' energy: -61.389
flat angles C4'-P-C4' energy: -68.020
flat angles P-C4'-P energy: -35.522
tors. eta vs tors. theta energy: -69.861
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -927.282191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.282191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.332335 (E_RNA)
where:
Base-Base interactions energy: -619.568
where: short stacking energy: -267.298
Base-Backbone interact. energy: 1.831
local terms energy: -313.595108
where:
bonds (distance) C4'-P energy: -61.077
bonds (distance) P-C4' energy: -69.632
flat angles C4'-P-C4' energy: -69.698
flat angles P-C4'-P energy: -47.803
tors. eta vs tors. theta energy: -65.385
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: 6, replica: 7
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -808.577785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.577785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.971092 (E_RNA)
where:
Base-Base interactions energy: -563.441
where: short stacking energy: -248.974
Base-Backbone interact. energy: -1.957
local terms energy: -244.572827
where:
bonds (distance) C4'-P energy: -45.819
bonds (distance) P-C4' energy: -48.630
flat angles C4'-P-C4' energy: -51.572
flat angles P-C4'-P energy: -40.166
tors. eta vs tors. theta energy: -58.386
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -774.870465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.870465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.304304 (E_RNA)
where:
Base-Base interactions energy: -519.860
where: short stacking energy: -234.383
Base-Backbone interact. energy: -2.127
local terms energy: -253.317136
where:
bonds (distance) C4'-P energy: -50.649
bonds (distance) P-C4' energy: -60.542
flat angles C4'-P-C4' energy: -54.494
flat angles P-C4'-P energy: -36.636
tors. eta vs tors. theta energy: -50.995
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -689.534410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.534410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.453300 (E_RNA)
where:
Base-Base interactions energy: -454.340
where: short stacking energy: -212.448
Base-Backbone interact. energy: 1.742
local terms energy: -237.855517
where:
bonds (distance) C4'-P energy: -49.077
bonds (distance) P-C4' energy: -52.661
flat angles C4'-P-C4' energy: -55.267
flat angles P-C4'-P energy: -38.853
tors. eta vs tors. theta energy: -41.998
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -709.777480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.777480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.028354 (E_RNA)
where:
Base-Base interactions energy: -458.416
where: short stacking energy: -197.452
Base-Backbone interact. energy: -3.550
local terms energy: -249.063000
where:
bonds (distance) C4'-P energy: -59.707
bonds (distance) P-C4' energy: -50.895
flat angles C4'-P-C4' energy: -60.851
flat angles P-C4'-P energy: -31.624
tors. eta vs tors. theta energy: -45.987
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -648.689681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.689681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.424454 (E_RNA)
where:
Base-Base interactions energy: -445.079
where: short stacking energy: -178.320
Base-Backbone interact. energy: -0.879
local terms energy: -203.466642
where:
bonds (distance) C4'-P energy: -53.581
bonds (distance) P-C4' energy: -50.847
flat angles C4'-P-C4' energy: -52.638
flat angles P-C4'-P energy: -27.380
tors. eta vs tors. theta energy: -19.020
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1073.869241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.869241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.291206 (E_RNA)
where:
Base-Base interactions energy: -747.726
where: short stacking energy: -306.119
Base-Backbone interact. energy: 0.406
local terms energy: -326.971360
where:
bonds (distance) C4'-P energy: -57.035
bonds (distance) P-C4' energy: -69.993
flat angles C4'-P-C4' energy: -75.833
flat angles P-C4'-P energy: -42.366
tors. eta vs tors. theta energy: -81.745
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1075.023713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.023713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.846722 (E_RNA)
where:
Base-Base interactions energy: -738.437
where: short stacking energy: -312.623
Base-Backbone interact. energy: -1.440
local terms energy: -335.969035
where:
bonds (distance) C4'-P energy: -63.672
bonds (distance) P-C4' energy: -63.102
flat angles C4'-P-C4' energy: -74.712
flat angles P-C4'-P energy: -47.389
tors. eta vs tors. theta energy: -87.093
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1006.597262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.597262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.921212 (E_RNA)
where:
Base-Base interactions energy: -695.271
where: short stacking energy: -292.154
Base-Backbone interact. energy: -3.876
local terms energy: -307.774263
where:
bonds (distance) C4'-P energy: -61.797
bonds (distance) P-C4' energy: -58.842
flat angles C4'-P-C4' energy: -69.141
flat angles P-C4'-P energy: -44.082
tors. eta vs tors. theta energy: -73.912
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -921.842648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.842648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.390707 (E_RNA)
where:
Base-Base interactions energy: -625.363
where: short stacking energy: -271.051
Base-Backbone interact. energy: -0.453
local terms energy: -296.574821
where:
bonds (distance) C4'-P energy: -49.299
bonds (distance) P-C4' energy: -69.978
flat angles C4'-P-C4' energy: -61.784
flat angles P-C4'-P energy: -43.763
tors. eta vs tors. theta energy: -71.751
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -915.128896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.128896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.795999 (E_RNA)
where:
Base-Base interactions energy: -657.035
where: short stacking energy: -280.906
Base-Backbone interact. energy: -1.110
local terms energy: -257.651087
where:
bonds (distance) C4'-P energy: -52.996
bonds (distance) P-C4' energy: -52.644
flat angles C4'-P-C4' energy: -55.458
flat angles P-C4'-P energy: -35.968
tors. eta vs tors. theta energy: -60.585
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: 6, replica: 7
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -794.753292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.753292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.255955 (E_RNA)
where:
Base-Base interactions energy: -538.194
where: short stacking energy: -236.651
Base-Backbone interact. energy: 1.270
local terms energy: -258.332306
where:
bonds (distance) C4'-P energy: -54.775
bonds (distance) P-C4' energy: -57.744
flat angles C4'-P-C4' energy: -63.759
flat angles P-C4'-P energy: -34.950
tors. eta vs tors. theta energy: -47.104
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -754.638696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.638696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.859881 (E_RNA)
where:
Base-Base interactions energy: -494.577
where: short stacking energy: -220.705
Base-Backbone interact. energy: -1.590
local terms energy: -259.693205
where:
bonds (distance) C4'-P energy: -54.236
bonds (distance) P-C4' energy: -65.647
flat angles C4'-P-C4' energy: -60.208
flat angles P-C4'-P energy: -31.686
tors. eta vs tors. theta energy: -47.915
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -679.903033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.903033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.283943 (E_RNA)
where:
Base-Base interactions energy: -453.561
where: short stacking energy: -184.607
Base-Backbone interact. energy: 2.833
local terms energy: -229.555495
where:
bonds (distance) C4'-P energy: -49.129
bonds (distance) P-C4' energy: -49.735
flat angles C4'-P-C4' energy: -54.455
flat angles P-C4'-P energy: -40.162
tors. eta vs tors. theta energy: -36.074
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -675.017294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.017294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.748240 (E_RNA)
where:
Base-Base interactions energy: -449.299
where: short stacking energy: -184.506
Base-Backbone interact. energy: 3.807
local terms energy: -230.255990
where:
bonds (distance) C4'-P energy: -56.952
bonds (distance) P-C4' energy: -57.626
flat angles C4'-P-C4' energy: -56.777
flat angles P-C4'-P energy: -27.430
tors. eta vs tors. theta energy: -31.471
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -667.136910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.136910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.811529 (E_RNA)
where:
Base-Base interactions energy: -445.237
where: short stacking energy: -181.369
Base-Backbone interact. energy: 2.079
local terms energy: -224.653149
where:
bonds (distance) C4'-P energy: -60.571
bonds (distance) P-C4' energy: -51.559
flat angles C4'-P-C4' energy: -57.788
flat angles P-C4'-P energy: -28.108
tors. eta vs tors. theta energy: -26.628
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1090.198620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.198620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.761594 (E_RNA)
where:
Base-Base interactions energy: -766.504
where: short stacking energy: -311.539
Base-Backbone interact. energy: 1.680
local terms energy: -325.937462
where:
bonds (distance) C4'-P energy: -60.840
bonds (distance) P-C4' energy: -67.307
flat angles C4'-P-C4' energy: -72.812
flat angles P-C4'-P energy: -48.983
tors. eta vs tors. theta energy: -75.995
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1039.200178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.200178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.358622 (E_RNA)
where:
Base-Base interactions energy: -728.254
where: short stacking energy: -301.858
Base-Backbone interact. energy: -2.113
local terms energy: -311.991398
where:
bonds (distance) C4'-P energy: -63.124
bonds (distance) P-C4' energy: -53.459
flat angles C4'-P-C4' energy: -68.682
flat angles P-C4'-P energy: -47.096
tors. eta vs tors. theta energy: -79.631
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: 3, replica: 3
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1003.360968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.360968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.735196 (E_RNA)
where:
Base-Base interactions energy: -703.147
where: short stacking energy: -291.211
Base-Backbone interact. energy: -1.881
local terms energy: -298.707415
where:
bonds (distance) C4'-P energy: -55.826
bonds (distance) P-C4' energy: -50.421
flat angles C4'-P-C4' energy: -71.900
flat angles P-C4'-P energy: -42.613
tors. eta vs tors. theta energy: -77.948
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -945.728159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.728159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.241812 (E_RNA)
where:
Base-Base interactions energy: -649.384
where: short stacking energy: -283.265
Base-Backbone interact. energy: -2.004
local terms energy: -296.853304
where:
bonds (distance) C4'-P energy: -56.247
bonds (distance) P-C4' energy: -62.457
flat angles C4'-P-C4' energy: -68.578
flat angles P-C4'-P energy: -38.143
tors. eta vs tors. theta energy: -71.429
Dist. restrs. and SS energy: 2.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -937.251124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.251124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.334682 (E_RNA)
where:
Base-Base interactions energy: -664.623
where: short stacking energy: -267.360
Base-Backbone interact. energy: -1.454
local terms energy: -271.258418
where:
bonds (distance) C4'-P energy: -54.560
bonds (distance) P-C4' energy: -54.070
flat angles C4'-P-C4' energy: -68.649
flat angles P-C4'-P energy: -32.773
tors. eta vs tors. theta energy: -61.206
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -775.568929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.568929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.711447 (E_RNA)
where:
Base-Base interactions energy: -522.748
where: short stacking energy: -231.191
Base-Backbone interact. energy: -1.670
local terms energy: -252.293164
where:
bonds (distance) C4'-P energy: -50.834
bonds (distance) P-C4' energy: -57.453
flat angles C4'-P-C4' energy: -63.001
flat angles P-C4'-P energy: -33.825
tors. eta vs tors. theta energy: -47.180
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -783.305925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.305925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.663533 (E_RNA)
where:
Base-Base interactions energy: -525.890
where: short stacking energy: -215.345
Base-Backbone interact. energy: -1.562
local terms energy: -256.211585
where:
bonds (distance) C4'-P energy: -50.309
bonds (distance) P-C4' energy: -56.903
flat angles C4'-P-C4' energy: -55.329
flat angles P-C4'-P energy: -40.814
tors. eta vs tors. theta energy: -52.856
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -689.661259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.661259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.248000 (E_RNA)
where:
Base-Base interactions energy: -459.567
where: short stacking energy: -187.673
Base-Backbone interact. energy: -1.172
local terms energy: -229.509121
where:
bonds (distance) C4'-P energy: -60.025
bonds (distance) P-C4' energy: -57.560
flat angles C4'-P-C4' energy: -42.175
flat angles P-C4'-P energy: -32.835
tors. eta vs tors. theta energy: -36.914
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -669.936329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.936329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.575763 (E_RNA)
where:
Base-Base interactions energy: -449.667
where: short stacking energy: -193.172
Base-Backbone interact. energy: -2.063
local terms energy: -218.845943
where:
bonds (distance) C4'-P energy: -58.868
bonds (distance) P-C4' energy: -50.079
flat angles C4'-P-C4' energy: -52.130
flat angles P-C4'-P energy: -29.321
tors. eta vs tors. theta energy: -28.448
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -664.738500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.738500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.256928 (E_RNA)
where:
Base-Base interactions energy: -435.692
where: short stacking energy: -188.660
Base-Backbone interact. energy: -0.746
local terms energy: -228.818782
where:
bonds (distance) C4'-P energy: -63.333
bonds (distance) P-C4' energy: -51.809
flat angles C4'-P-C4' energy: -47.518
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -39.752
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1072.288472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.288472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.602049 (E_RNA)
where:
Base-Base interactions energy: -749.942
where: short stacking energy: -305.623
Base-Backbone interact. energy: -0.379
local terms energy: -322.281070
where:
bonds (distance) C4'-P energy: -64.298
bonds (distance) P-C4' energy: -69.279
flat angles C4'-P-C4' energy: -69.499
flat angles P-C4'-P energy: -40.868
tors. eta vs tors. theta energy: -78.336
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1040.291839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.291839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.515151 (E_RNA)
where:
Base-Base interactions energy: -732.457
where: short stacking energy: -304.515
Base-Backbone interact. energy: -1.653
local terms energy: -306.405446
where:
bonds (distance) C4'-P energy: -58.287
bonds (distance) P-C4' energy: -62.815
flat angles C4'-P-C4' energy: -67.163
flat angles P-C4'-P energy: -41.295
tors. eta vs tors. theta energy: -76.846
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -990.122382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.122382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.402262 (E_RNA)
where:
Base-Base interactions energy: -695.938
where: short stacking energy: -294.009
Base-Backbone interact. energy: -0.759
local terms energy: -293.705262
where:
bonds (distance) C4'-P energy: -53.701
bonds (distance) P-C4' energy: -56.572
flat angles C4'-P-C4' energy: -79.373
flat angles P-C4'-P energy: -29.985
tors. eta vs tors. theta energy: -74.075
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -963.478176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.478176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.706782 (E_RNA)
where:
Base-Base interactions energy: -677.066
where: short stacking energy: -292.403
Base-Backbone interact. energy: 2.427
local terms energy: -292.067515
where:
bonds (distance) C4'-P energy: -56.216
bonds (distance) P-C4' energy: -61.043
flat angles C4'-P-C4' energy: -66.892
flat angles P-C4'-P energy: -33.783
tors. eta vs tors. theta energy: -74.134
Dist. restrs. and SS energy: 3.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -922.376516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.376516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.786678 (E_RNA)
where:
Base-Base interactions energy: -625.338
where: short stacking energy: -249.599
Base-Backbone interact. energy: -1.646
local terms energy: -295.802479
where:
bonds (distance) C4'-P energy: -59.717
bonds (distance) P-C4' energy: -63.670
flat angles C4'-P-C4' energy: -69.562
flat angles P-C4'-P energy: -40.389
tors. eta vs tors. theta energy: -62.465
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -770.384406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.384406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.592874 (E_RNA)
where:
Base-Base interactions energy: -511.151
where: short stacking energy: -224.422
Base-Backbone interact. energy: -0.881
local terms energy: -258.561276
where:
bonds (distance) C4'-P energy: -59.104
bonds (distance) P-C4' energy: -59.113
flat angles C4'-P-C4' energy: -51.556
flat angles P-C4'-P energy: -34.205
tors. eta vs tors. theta energy: -54.584
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -800.021052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.021052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.803379 (E_RNA)
where:
Base-Base interactions energy: -552.338
where: short stacking energy: -232.448
Base-Backbone interact. energy: -1.891
local terms energy: -246.574365
where:
bonds (distance) C4'-P energy: -55.646
bonds (distance) P-C4' energy: -55.468
flat angles C4'-P-C4' energy: -59.295
flat angles P-C4'-P energy: -26.587
tors. eta vs tors. theta energy: -49.579
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -732.801574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.801574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.023808 (E_RNA)
where:
Base-Base interactions energy: -487.649
where: short stacking energy: -212.002
Base-Backbone interact. energy: -1.886
local terms energy: -243.488616
where:
bonds (distance) C4'-P energy: -59.659
bonds (distance) P-C4' energy: -61.564
flat angles C4'-P-C4' energy: -58.544
flat angles P-C4'-P energy: -30.508
tors. eta vs tors. theta energy: -33.213
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -683.369399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.369399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.822542 (E_RNA)
where:
Base-Base interactions energy: -452.626
where: short stacking energy: -209.512
Base-Backbone interact. energy: -0.492
local terms energy: -230.704325
where:
bonds (distance) C4'-P energy: -56.106
bonds (distance) P-C4' energy: -53.373
flat angles C4'-P-C4' energy: -51.712
flat angles P-C4'-P energy: -29.612
tors. eta vs tors. theta energy: -39.901
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -670.854513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.854513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.459821 (E_RNA)
where:
Base-Base interactions energy: -434.145
where: short stacking energy: -175.815
Base-Backbone interact. energy: -1.519
local terms energy: -236.796141
where:
bonds (distance) C4'-P energy: -46.411
bonds (distance) P-C4' energy: -59.021
flat angles C4'-P-C4' energy: -56.748
flat angles P-C4'-P energy: -37.184
tors. eta vs tors. theta energy: -37.432
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1096.257637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.257637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.725396 (E_RNA)
where:
Base-Base interactions energy: -758.982
where: short stacking energy: -315.485
Base-Backbone interact. energy: -1.855
local terms energy: -335.888580
where:
bonds (distance) C4'-P energy: -68.908
bonds (distance) P-C4' energy: -66.663
flat angles C4'-P-C4' energy: -75.532
flat angles P-C4'-P energy: -44.267
tors. eta vs tors. theta energy: -80.519
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1052.721212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.721212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.036284 (E_RNA)
where:
Base-Base interactions energy: -722.596
where: short stacking energy: -306.150
Base-Backbone interact. energy: -0.701
local terms energy: -329.739043
where:
bonds (distance) C4'-P energy: -61.893
bonds (distance) P-C4' energy: -72.034
flat angles C4'-P-C4' energy: -74.729
flat angles P-C4'-P energy: -39.949
tors. eta vs tors. theta energy: -81.133
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1010.623336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.623336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.954991 (E_RNA)
where:
Base-Base interactions energy: -704.101
where: short stacking energy: -299.342
Base-Backbone interact. energy: 0.986
local terms energy: -307.839811
where:
bonds (distance) C4'-P energy: -57.764
bonds (distance) P-C4' energy: -61.445
flat angles C4'-P-C4' energy: -69.433
flat angles P-C4'-P energy: -44.175
tors. eta vs tors. theta energy: -75.024
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -938.380672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.380672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.509466 (E_RNA)
where:
Base-Base interactions energy: -638.169
where: short stacking energy: -265.337
Base-Backbone interact. energy: -2.476
local terms energy: -299.863852
where:
bonds (distance) C4'-P energy: -59.606
bonds (distance) P-C4' energy: -65.118
flat angles C4'-P-C4' energy: -60.883
flat angles P-C4'-P energy: -40.744
tors. eta vs tors. theta energy: -73.512
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: 5, replica: 5
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -928.643878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.643878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.765058 (E_RNA)
where:
Base-Base interactions energy: -648.754
where: short stacking energy: -258.373
Base-Backbone interact. energy: -1.324
local terms energy: -279.686598
where:
bonds (distance) C4'-P energy: -70.764
bonds (distance) P-C4' energy: -58.693
flat angles C4'-P-C4' energy: -63.606
flat angles P-C4'-P energy: -27.795
tors. eta vs tors. theta energy: -58.830
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -799.113087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.113087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.526695 (E_RNA)
where:
Base-Base interactions energy: -523.680
where: short stacking energy: -221.011
Base-Backbone interact. energy: -0.050
local terms energy: -275.796875
where:
bonds (distance) C4'-P energy: -56.770
bonds (distance) P-C4' energy: -64.273
flat angles C4'-P-C4' energy: -60.394
flat angles P-C4'-P energy: -38.568
tors. eta vs tors. theta energy: -55.792
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -792.812042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.812042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.424974 (E_RNA)
where:
Base-Base interactions energy: -534.901
where: short stacking energy: -227.661
Base-Backbone interact. energy: 4.599
local terms energy: -263.122965
where:
bonds (distance) C4'-P energy: -60.443
bonds (distance) P-C4' energy: -63.583
flat angles C4'-P-C4' energy: -55.699
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -58.924
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -737.543753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.543753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.665032 (E_RNA)
where:
Base-Base interactions energy: -503.850
where: short stacking energy: -201.803
Base-Backbone interact. energy: 1.315
local terms energy: -235.129354
where:
bonds (distance) C4'-P energy: -53.520
bonds (distance) P-C4' energy: -57.410
flat angles C4'-P-C4' energy: -61.517
flat angles P-C4'-P energy: -31.495
tors. eta vs tors. theta energy: -31.188
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -725.073792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.073792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.279787 (E_RNA)
where:
Base-Base interactions energy: -492.561
where: short stacking energy: -199.611
Base-Backbone interact. energy: 3.572
local terms energy: -237.290092
where:
bonds (distance) C4'-P energy: -54.147
bonds (distance) P-C4' energy: -61.758
flat angles C4'-P-C4' energy: -54.587
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -39.513
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -691.495692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.495692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.622092 (E_RNA)
where:
Base-Base interactions energy: -464.871
where: short stacking energy: -195.338
Base-Backbone interact. energy: 1.291
local terms energy: -229.042601
where:
bonds (distance) C4'-P energy: -57.754
bonds (distance) P-C4' energy: -49.318
flat angles C4'-P-C4' energy: -51.468
flat angles P-C4'-P energy: -40.681
tors. eta vs tors. theta energy: -29.822
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1090.470385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.470385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.905053 (E_RNA)
where:
Base-Base interactions energy: -762.321
where: short stacking energy: -316.889
Base-Backbone interact. energy: -1.625
local terms energy: -326.959911
where:
bonds (distance) C4'-P energy: -67.422
bonds (distance) P-C4' energy: -60.864
flat angles C4'-P-C4' energy: -72.949
flat angles P-C4'-P energy: -48.713
tors. eta vs tors. theta energy: -77.011
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1064.138185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.138185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.722710 (E_RNA)
where:
Base-Base interactions energy: -741.167
where: short stacking energy: -312.213
Base-Backbone interact. energy: -1.601
local terms energy: -321.954553
where:
bonds (distance) C4'-P energy: -62.115
bonds (distance) P-C4' energy: -62.109
flat angles C4'-P-C4' energy: -64.477
flat angles P-C4'-P energy: -49.024
tors. eta vs tors. theta energy: -84.229
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1017.921503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.921503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.800275 (E_RNA)
where:
Base-Base interactions energy: -717.438
where: short stacking energy: -305.387
Base-Backbone interact. energy: 0.614
local terms energy: -301.976908
where:
bonds (distance) C4'-P energy: -51.240
bonds (distance) P-C4' energy: -66.219
flat angles C4'-P-C4' energy: -66.846
flat angles P-C4'-P energy: -47.239
tors. eta vs tors. theta energy: -70.432
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -970.852403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.852403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.475178 (E_RNA)
where:
Base-Base interactions energy: -656.856
where: short stacking energy: -287.215
Base-Backbone interact. energy: -2.637
local terms energy: -311.981771
where:
bonds (distance) C4'-P energy: -59.391
bonds (distance) P-C4' energy: -64.502
flat angles C4'-P-C4' energy: -66.486
flat angles P-C4'-P energy: -50.311
tors. eta vs tors. theta energy: -71.292
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -899.369249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.369249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.606912 (E_RNA)
where:
Base-Base interactions energy: -644.740
where: short stacking energy: -273.608
Base-Backbone interact. energy: -0.643
local terms energy: -254.223433
where:
bonds (distance) C4'-P energy: -53.394
bonds (distance) P-C4' energy: -52.972
flat angles C4'-P-C4' energy: -55.821
flat angles P-C4'-P energy: -32.949
tors. eta vs tors. theta energy: -59.088
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -751.919711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.919711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.383049 (E_RNA)
where:
Base-Base interactions energy: -505.845
where: short stacking energy: -222.302
Base-Backbone interact. energy: 0.770
local terms energy: -247.308237
where:
bonds (distance) C4'-P energy: -51.221
bonds (distance) P-C4' energy: -58.804
flat angles C4'-P-C4' energy: -63.300
flat angles P-C4'-P energy: -31.093
tors. eta vs tors. theta energy: -42.891
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -759.880571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.880571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.620995 (E_RNA)
where:
Base-Base interactions energy: -503.117
where: short stacking energy: -213.438
Base-Backbone interact. energy: -1.062
local terms energy: -256.442397
where:
bonds (distance) C4'-P energy: -62.466
bonds (distance) P-C4' energy: -49.528
flat angles C4'-P-C4' energy: -66.908
flat angles P-C4'-P energy: -36.856
tors. eta vs tors. theta energy: -40.685
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -759.095958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.095958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.901190 (E_RNA)
where:
Base-Base interactions energy: -511.284
where: short stacking energy: -217.585
Base-Backbone interact. energy: 4.413
local terms energy: -253.029672
where:
bonds (distance) C4'-P energy: -53.284
bonds (distance) P-C4' energy: -58.998
flat angles C4'-P-C4' energy: -57.382
flat angles P-C4'-P energy: -37.257
tors. eta vs tors. theta energy: -46.108
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -750.402060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.402060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.833116 (E_RNA)
where:
Base-Base interactions energy: -529.483
where: short stacking energy: -225.567
Base-Backbone interact. energy: -0.517
local terms energy: -220.833472
where:
bonds (distance) C4'-P energy: -47.116
bonds (distance) P-C4' energy: -51.945
flat angles C4'-P-C4' energy: -45.325
flat angles P-C4'-P energy: -33.879
tors. eta vs tors. theta energy: -42.568
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -702.908250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.908250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.270623 (E_RNA)
where:
Base-Base interactions energy: -472.762
where: short stacking energy: -202.411
Base-Backbone interact. energy: -3.150
local terms energy: -227.358566
where:
bonds (distance) C4'-P energy: -52.392
bonds (distance) P-C4' energy: -52.701
flat angles C4'-P-C4' energy: -51.699
flat angles P-C4'-P energy: -38.948
tors. eta vs tors. theta energy: -31.619
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1064.039848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.039848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.203524 (E_RNA)
where:
Base-Base interactions energy: -736.444
where: short stacking energy: -317.591
Base-Backbone interact. energy: 4.101
local terms energy: -331.860107
where:
bonds (distance) C4'-P energy: -63.328
bonds (distance) P-C4' energy: -67.542
flat angles C4'-P-C4' energy: -72.184
flat angles P-C4'-P energy: -39.652
tors. eta vs tors. theta energy: -89.155
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1063.860039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.860039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.016493 (E_RNA)
where:
Base-Base interactions energy: -741.221
where: short stacking energy: -312.282
Base-Backbone interact. energy: -0.386
local terms energy: -323.409954
where:
bonds (distance) C4'-P energy: -62.875
bonds (distance) P-C4' energy: -62.023
flat angles C4'-P-C4' energy: -71.006
flat angles P-C4'-P energy: -47.919
tors. eta vs tors. theta energy: -79.587
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1015.413031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.413031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.651249 (E_RNA)
where:
Base-Base interactions energy: -709.092
where: short stacking energy: -298.336
Base-Backbone interact. energy: -1.517
local terms energy: -305.043083
where:
bonds (distance) C4'-P energy: -62.300
bonds (distance) P-C4' energy: -57.429
flat angles C4'-P-C4' energy: -66.885
flat angles P-C4'-P energy: -45.587
tors. eta vs tors. theta energy: -72.842
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -956.900458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.900458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.256525 (E_RNA)
where:
Base-Base interactions energy: -661.244
where: short stacking energy: -275.404
Base-Backbone interact. energy: -1.571
local terms energy: -298.442357
where:
bonds (distance) C4'-P energy: -58.893
bonds (distance) P-C4' energy: -62.314
flat angles C4'-P-C4' energy: -69.426
flat angles P-C4'-P energy: -38.435
tors. eta vs tors. theta energy: -69.374
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: 5
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -925.592974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.592974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.277296 (E_RNA)
where:
Base-Base interactions energy: -653.051
where: short stacking energy: -284.905
Base-Backbone interact. energy: -0.605
local terms energy: -272.622041
where:
bonds (distance) C4'-P energy: -65.027
bonds (distance) P-C4' energy: -45.840
flat angles C4'-P-C4' energy: -58.859
flat angles P-C4'-P energy: -30.267
tors. eta vs tors. theta energy: -72.628
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -778.323486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.323486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.061533 (E_RNA)
where:
Base-Base interactions energy: -538.904
where: short stacking energy: -224.070
Base-Backbone interact. energy: -0.910
local terms energy: -239.247900
where:
bonds (distance) C4'-P energy: -52.488
bonds (distance) P-C4' energy: -62.420
flat angles C4'-P-C4' energy: -57.681
flat angles P-C4'-P energy: -27.462
tors. eta vs tors. theta energy: -39.197
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -751.295990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.295990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.537605 (E_RNA)
where:
Base-Base interactions energy: -499.252
where: short stacking energy: -233.823
Base-Backbone interact. energy: 0.722
local terms energy: -254.007732
where:
bonds (distance) C4'-P energy: -48.998
bonds (distance) P-C4' energy: -57.625
flat angles C4'-P-C4' energy: -59.586
flat angles P-C4'-P energy: -37.921
tors. eta vs tors. theta energy: -49.878
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -746.702631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.702631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.884713 (E_RNA)
where:
Base-Base interactions energy: -498.961
where: short stacking energy: -222.483
Base-Backbone interact. energy: 1.812
local terms energy: -252.735365
where:
bonds (distance) C4'-P energy: -54.032
bonds (distance) P-C4' energy: -62.593
flat angles C4'-P-C4' energy: -60.354
flat angles P-C4'-P energy: -32.430
tors. eta vs tors. theta energy: -43.325
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: 9, replica: 10
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -717.999134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.999134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.635683 (E_RNA)
where:
Base-Base interactions energy: -485.634
where: short stacking energy: -201.280
Base-Backbone interact. energy: -0.955
local terms energy: -232.047149
where:
bonds (distance) C4'-P energy: -50.400
bonds (distance) P-C4' energy: -51.455
flat angles C4'-P-C4' energy: -56.372
flat angles P-C4'-P energy: -32.068
tors. eta vs tors. theta energy: -41.752
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -693.532369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.532369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.461993 (E_RNA)
where:
Base-Base interactions energy: -473.397
where: short stacking energy: -197.008
Base-Backbone interact. energy: -0.303
local terms energy: -220.762179
where:
bonds (distance) C4'-P energy: -52.003
bonds (distance) P-C4' energy: -48.741
flat angles C4'-P-C4' energy: -56.976
flat angles P-C4'-P energy: -26.351
tors. eta vs tors. theta energy: -36.692
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1052.589253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.589253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.324766 (E_RNA)
where:
Base-Base interactions energy: -712.970
where: short stacking energy: -317.065
Base-Backbone interact. energy: -2.035
local terms energy: -338.320343
where:
bonds (distance) C4'-P energy: -72.160
bonds (distance) P-C4' energy: -68.402
flat angles C4'-P-C4' energy: -68.973
flat angles P-C4'-P energy: -47.839
tors. eta vs tors. theta energy: -80.947
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1085.077832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.077832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.419407 (E_RNA)
where:
Base-Base interactions energy: -770.892
where: short stacking energy: -316.484
Base-Backbone interact. energy: -3.109
local terms energy: -311.418898
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -60.922
flat angles C4'-P-C4' energy: -70.121
flat angles P-C4'-P energy: -39.154
tors. eta vs tors. theta energy: -79.175
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1025.864152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.864152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.999594 (E_RNA)
where:
Base-Base interactions energy: -734.055
where: short stacking energy: -304.184
Base-Backbone interact. energy: -1.335
local terms energy: -290.609876
where:
bonds (distance) C4'-P energy: -47.968
bonds (distance) P-C4' energy: -58.239
flat angles C4'-P-C4' energy: -65.701
flat angles P-C4'-P energy: -36.059
tors. eta vs tors. theta energy: -82.643
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -947.478956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.478956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.799211 (E_RNA)
where:
Base-Base interactions energy: -656.599
where: short stacking energy: -267.777
Base-Backbone interact. energy: 2.931
local terms energy: -294.131078
where:
bonds (distance) C4'-P energy: -57.179
bonds (distance) P-C4' energy: -57.997
flat angles C4'-P-C4' energy: -76.195
flat angles P-C4'-P energy: -32.119
tors. eta vs tors. theta energy: -70.642
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -914.827111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.827111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.146022 (E_RNA)
where:
Base-Base interactions energy: -612.542
where: short stacking energy: -262.125
Base-Backbone interact. energy: -1.936
local terms energy: -300.667468
where:
bonds (distance) C4'-P energy: -66.868
bonds (distance) P-C4' energy: -55.514
flat angles C4'-P-C4' energy: -65.583
flat angles P-C4'-P energy: -37.859
tors. eta vs tors. theta energy: -74.844
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -782.709024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.709024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.096643 (E_RNA)
where:
Base-Base interactions energy: -535.475
where: short stacking energy: -218.925
Base-Backbone interact. energy: -0.384
local terms energy: -247.237911
where:
bonds (distance) C4'-P energy: -45.822
bonds (distance) P-C4' energy: -47.065
flat angles C4'-P-C4' energy: -54.200
flat angles P-C4'-P energy: -45.102
tors. eta vs tors. theta energy: -55.049
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -729.683193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.683193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.433430 (E_RNA)
where:
Base-Base interactions energy: -485.075
where: short stacking energy: -203.370
Base-Backbone interact. energy: 0.384
local terms energy: -245.742611
where:
bonds (distance) C4'-P energy: -47.959
bonds (distance) P-C4' energy: -65.007
flat angles C4'-P-C4' energy: -55.173
flat angles P-C4'-P energy: -43.284
tors. eta vs tors. theta energy: -34.319
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -752.354361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.354361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.573128 (E_RNA)
where:
Base-Base interactions energy: -514.902
where: short stacking energy: -211.772
Base-Backbone interact. energy: -1.612
local terms energy: -236.059162
where:
bonds (distance) C4'-P energy: -54.247
bonds (distance) P-C4' energy: -47.766
flat angles C4'-P-C4' energy: -59.763
flat angles P-C4'-P energy: -25.219
tors. eta vs tors. theta energy: -49.064
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -759.229463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.229463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.277317 (E_RNA)
where:
Base-Base interactions energy: -494.564
where: short stacking energy: -211.553
Base-Backbone interact. energy: -2.076
local terms energy: -263.637629
where:
bonds (distance) C4'-P energy: -60.518
bonds (distance) P-C4' energy: -64.920
flat angles C4'-P-C4' energy: -57.886
flat angles P-C4'-P energy: -29.531
tors. eta vs tors. theta energy: -50.781
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: 10, replica: 4
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -672.303491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.303491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.507333 (E_RNA)
where:
Base-Base interactions energy: -449.327
where: short stacking energy: -204.562
Base-Backbone interact. energy: 2.223
local terms energy: -226.403003
where:
bonds (distance) C4'-P energy: -52.325
bonds (distance) P-C4' energy: -62.336
flat angles C4'-P-C4' energy: -52.668
flat angles P-C4'-P energy: -25.121
tors. eta vs tors. theta energy: -33.952
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1084.624930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.624930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.678893 (E_RNA)
where:
Base-Base interactions energy: -767.539
where: short stacking energy: -333.859
Base-Backbone interact. energy: -0.801
local terms energy: -316.339187
where:
bonds (distance) C4'-P energy: -64.466
bonds (distance) P-C4' energy: -55.736
flat angles C4'-P-C4' energy: -68.249
flat angles P-C4'-P energy: -40.020
tors. eta vs tors. theta energy: -87.868
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1073.721602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.721602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.678871 (E_RNA)
where:
Base-Base interactions energy: -764.529
where: short stacking energy: -317.613
Base-Backbone interact. energy: -2.460
local terms energy: -307.689644
where:
bonds (distance) C4'-P energy: -56.018
bonds (distance) P-C4' energy: -64.680
flat angles C4'-P-C4' energy: -69.464
flat angles P-C4'-P energy: -39.648
tors. eta vs tors. theta energy: -77.879
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1007.301613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.301613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.739225 (E_RNA)
where:
Base-Base interactions energy: -684.140
where: short stacking energy: -279.745
Base-Backbone interact. energy: -1.004
local terms energy: -322.595030
where:
bonds (distance) C4'-P energy: -55.900
bonds (distance) P-C4' energy: -67.623
flat angles C4'-P-C4' energy: -75.595
flat angles P-C4'-P energy: -50.509
tors. eta vs tors. theta energy: -72.968
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -984.104953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.104953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.588194 (E_RNA)
where:
Base-Base interactions energy: -698.098
where: short stacking energy: -283.818
Base-Backbone interact. energy: 3.887
local terms energy: -291.377726
where:
bonds (distance) C4'-P energy: -55.677
bonds (distance) P-C4' energy: -56.909
flat angles C4'-P-C4' energy: -70.003
flat angles P-C4'-P energy: -37.811
tors. eta vs tors. theta energy: -70.978
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: 5, replica: 1
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -918.590908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.590908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.020760 (E_RNA)
where:
Base-Base interactions energy: -613.278
where: short stacking energy: -278.372
Base-Backbone interact. energy: -1.911
local terms energy: -303.831810
where:
bonds (distance) C4'-P energy: -55.005
bonds (distance) P-C4' energy: -65.004
flat angles C4'-P-C4' energy: -70.161
flat angles P-C4'-P energy: -39.736
tors. eta vs tors. theta energy: -73.925
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -801.217826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.217826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.626607 (E_RNA)
where:
Base-Base interactions energy: -551.291
where: short stacking energy: -231.581
Base-Backbone interact. energy: 1.110
local terms energy: -251.444874
where:
bonds (distance) C4'-P energy: -57.304
bonds (distance) P-C4' energy: -52.749
flat angles C4'-P-C4' energy: -60.151
flat angles P-C4'-P energy: -37.428
tors. eta vs tors. theta energy: -43.813
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -813.316883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.316883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.851446 (E_RNA)
where:
Base-Base interactions energy: -559.945
where: short stacking energy: -246.980
Base-Backbone interact. energy: 4.086
local terms energy: -257.992834
where:
bonds (distance) C4'-P energy: -56.872
bonds (distance) P-C4' energy: -39.070
flat angles C4'-P-C4' energy: -60.402
flat angles P-C4'-P energy: -47.194
tors. eta vs tors. theta energy: -54.454
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -729.457419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.457419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.905184 (E_RNA)
where:
Base-Base interactions energy: -491.038
where: short stacking energy: -214.244
Base-Backbone interact. energy: 0.565
local terms energy: -239.431672
where:
bonds (distance) C4'-P energy: -47.266
bonds (distance) P-C4' energy: -58.939
flat angles C4'-P-C4' energy: -64.204
flat angles P-C4'-P energy: -35.340
tors. eta vs tors. theta energy: -33.683
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -740.271817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.271817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.841203 (E_RNA)
where:
Base-Base interactions energy: -496.229
where: short stacking energy: -205.614
Base-Backbone interact. energy: -1.537
local terms energy: -243.074619
where:
bonds (distance) C4'-P energy: -53.988
bonds (distance) P-C4' energy: -53.110
flat angles C4'-P-C4' energy: -57.998
flat angles P-C4'-P energy: -37.614
tors. eta vs tors. theta energy: -40.365
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -654.933462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.933462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.448630 (E_RNA)
where:
Base-Base interactions energy: -453.784
where: short stacking energy: -200.382
Base-Backbone interact. energy: 0.196
local terms energy: -201.860703
where:
bonds (distance) C4'-P energy: -38.533
bonds (distance) P-C4' energy: -41.546
flat angles C4'-P-C4' energy: -54.315
flat angles P-C4'-P energy: -29.019
tors. eta vs tors. theta energy: -38.447
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1120.095463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.095463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.353272 (E_RNA)
where:
Base-Base interactions energy: -776.490
where: short stacking energy: -322.115
Base-Backbone interact. energy: -1.190
local terms energy: -342.673313
where:
bonds (distance) C4'-P energy: -70.162
bonds (distance) P-C4' energy: -63.123
flat angles C4'-P-C4' energy: -65.455
flat angles P-C4'-P energy: -50.099
tors. eta vs tors. theta energy: -93.834
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1049.765712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.765712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.896229 (E_RNA)
where:
Base-Base interactions energy: -731.011
where: short stacking energy: -297.355
Base-Backbone interact. energy: -1.215
local terms energy: -318.670220
where:
bonds (distance) C4'-P energy: -70.219
bonds (distance) P-C4' energy: -60.690
flat angles C4'-P-C4' energy: -73.953
flat angles P-C4'-P energy: -41.334
tors. eta vs tors. theta energy: -72.475
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1004.300272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.300272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.802519 (E_RNA)
where:
Base-Base interactions energy: -713.516
where: short stacking energy: -291.453
Base-Backbone interact. energy: 0.346
local terms energy: -291.632416
where:
bonds (distance) C4'-P energy: -54.858
bonds (distance) P-C4' energy: -61.153
flat angles C4'-P-C4' energy: -69.814
flat angles P-C4'-P energy: -40.611
tors. eta vs tors. theta energy: -65.197
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -989.225395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.225395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.557910 (E_RNA)
where:
Base-Base interactions energy: -681.366
where: short stacking energy: -295.997
Base-Backbone interact. energy: -2.909
local terms energy: -307.283465
where:
bonds (distance) C4'-P energy: -56.183
bonds (distance) P-C4' energy: -56.746
flat angles C4'-P-C4' energy: -65.078
flat angles P-C4'-P energy: -54.901
tors. eta vs tors. theta energy: -74.376
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -966.939806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.939806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.328960 (E_RNA)
where:
Base-Base interactions energy: -668.907
where: short stacking energy: -307.817
Base-Backbone interact. energy: -2.747
local terms energy: -295.674888
where:
bonds (distance) C4'-P energy: -55.445
bonds (distance) P-C4' energy: -56.743
flat angles C4'-P-C4' energy: -64.471
flat angles P-C4'-P energy: -35.268
tors. eta vs tors. theta energy: -83.749
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -809.381557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.381557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.415081 (E_RNA)
where:
Base-Base interactions energy: -543.727
where: short stacking energy: -248.403
Base-Backbone interact. energy: -0.889
local terms energy: -265.799483
where:
bonds (distance) C4'-P energy: -66.895
bonds (distance) P-C4' energy: -56.656
flat angles C4'-P-C4' energy: -56.545
flat angles P-C4'-P energy: -26.975
tors. eta vs tors. theta energy: -58.729
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -742.649922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.649922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.145566 (E_RNA)
where:
Base-Base interactions energy: -488.583
where: short stacking energy: -217.719
Base-Backbone interact. energy: 0.397
local terms energy: -257.959314
where:
bonds (distance) C4'-P energy: -54.506
bonds (distance) P-C4' energy: -51.845
flat angles C4'-P-C4' energy: -57.818
flat angles P-C4'-P energy: -41.744
tors. eta vs tors. theta energy: -52.047
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: 8, replica: 7
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -717.973320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.973320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.584275 (E_RNA)
where:
Base-Base interactions energy: -480.264
where: short stacking energy: -208.713
Base-Backbone interact. energy: -1.488
local terms energy: -236.831990
where:
bonds (distance) C4'-P energy: -49.961
bonds (distance) P-C4' energy: -54.483
flat angles C4'-P-C4' energy: -56.584
flat angles P-C4'-P energy: -33.982
tors. eta vs tors. theta energy: -41.823
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -703.904179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.904179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.218650 (E_RNA)
where:
Base-Base interactions energy: -470.603
where: short stacking energy: -195.693
Base-Backbone interact. energy: -0.676
local terms energy: -233.940251
where:
bonds (distance) C4'-P energy: -50.005
bonds (distance) P-C4' energy: -57.836
flat angles C4'-P-C4' energy: -55.290
flat angles P-C4'-P energy: -33.173
tors. eta vs tors. theta energy: -37.637
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -656.247785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.247785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.485885 (E_RNA)
where:
Base-Base interactions energy: -430.604
where: short stacking energy: -172.597
Base-Backbone interact. energy: 0.080
local terms energy: -225.961544
where:
bonds (distance) C4'-P energy: -59.553
bonds (distance) P-C4' energy: -61.884
flat angles C4'-P-C4' energy: -48.383
flat angles P-C4'-P energy: -31.367
tors. eta vs tors. theta energy: -24.775
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1095.095719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.095719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.560318 (E_RNA)
where:
Base-Base interactions energy: -769.896
where: short stacking energy: -319.362
Base-Backbone interact. energy: 0.686
local terms energy: -326.349707
where:
bonds (distance) C4'-P energy: -68.511
bonds (distance) P-C4' energy: -61.103
flat angles C4'-P-C4' energy: -70.602
flat angles P-C4'-P energy: -43.104
tors. eta vs tors. theta energy: -83.030
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1055.993582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.993582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.675397 (E_RNA)
where:
Base-Base interactions energy: -718.716
where: short stacking energy: -299.573
Base-Backbone interact. energy: -2.128
local terms energy: -335.831381
where:
bonds (distance) C4'-P energy: -63.513
bonds (distance) P-C4' energy: -65.053
flat angles C4'-P-C4' energy: -72.079
flat angles P-C4'-P energy: -49.356
tors. eta vs tors. theta energy: -85.830
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1002.099153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.099153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.817875 (E_RNA)
where:
Base-Base interactions energy: -683.794
where: short stacking energy: -289.680
Base-Backbone interact. energy: -1.932
local terms energy: -319.091995
where:
bonds (distance) C4'-P energy: -58.546
bonds (distance) P-C4' energy: -71.823
flat angles C4'-P-C4' energy: -67.538
flat angles P-C4'-P energy: -47.438
tors. eta vs tors. theta energy: -73.748
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -981.252442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.252442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.656771 (E_RNA)
where:
Base-Base interactions energy: -706.151
where: short stacking energy: -282.850
Base-Backbone interact. energy: 3.475
local terms energy: -278.981046
where:
bonds (distance) C4'-P energy: -59.005
bonds (distance) P-C4' energy: -58.196
flat angles C4'-P-C4' energy: -59.615
flat angles P-C4'-P energy: -37.712
tors. eta vs tors. theta energy: -64.454
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -939.640371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.640371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.381629 (E_RNA)
where:
Base-Base interactions energy: -631.377
where: short stacking energy: -291.092
Base-Backbone interact. energy: -0.946
local terms energy: -308.058764
where:
bonds (distance) C4'-P energy: -59.817
bonds (distance) P-C4' energy: -58.144
flat angles C4'-P-C4' energy: -73.044
flat angles P-C4'-P energy: -40.821
tors. eta vs tors. theta energy: -76.234
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -842.388279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.388279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.232106 (E_RNA)
where:
Base-Base interactions energy: -558.073
where: short stacking energy: -246.368
Base-Backbone interact. energy: -1.642
local terms energy: -283.517386
where:
bonds (distance) C4'-P energy: -54.910
bonds (distance) P-C4' energy: -65.944
flat angles C4'-P-C4' energy: -63.804
flat angles P-C4'-P energy: -39.739
tors. eta vs tors. theta energy: -59.120
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -762.736450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.736450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.727911 (E_RNA)
where:
Base-Base interactions energy: -502.416
where: short stacking energy: -215.545
Base-Backbone interact. energy: -2.389
local terms energy: -260.923442
where:
bonds (distance) C4'-P energy: -57.989
bonds (distance) P-C4' energy: -58.037
flat angles C4'-P-C4' energy: -55.656
flat angles P-C4'-P energy: -41.544
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 2.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -750.944884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.944884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.714423 (E_RNA)
where:
Base-Base interactions energy: -520.049
where: short stacking energy: -223.874
Base-Backbone interact. energy: -0.787
local terms energy: -230.878953
where:
bonds (distance) C4'-P energy: -45.624
bonds (distance) P-C4' energy: -53.348
flat angles C4'-P-C4' energy: -58.720
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -47.271
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -703.569636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.569636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.141286 (E_RNA)
where:
Base-Base interactions energy: -494.639
where: short stacking energy: -210.321
Base-Backbone interact. energy: -1.572
local terms energy: -207.929651
where:
bonds (distance) C4'-P energy: -35.710
bonds (distance) P-C4' energy: -41.355
flat angles C4'-P-C4' energy: -53.543
flat angles P-C4'-P energy: -35.666
tors. eta vs tors. theta energy: -41.656
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -659.067205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.067205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.166163 (E_RNA)
where:
Base-Base interactions energy: -449.464
where: short stacking energy: -191.140
Base-Backbone interact. energy: 0.377
local terms energy: -211.079060
where:
bonds (distance) C4'-P energy: -48.320
bonds (distance) P-C4' energy: -43.091
flat angles C4'-P-C4' energy: -49.212
flat angles P-C4'-P energy: -38.480
tors. eta vs tors. theta energy: -31.976
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1089.348772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.348772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.382916 (E_RNA)
where:
Base-Base interactions energy: -754.126
where: short stacking energy: -315.074
Base-Backbone interact. energy: -2.116
local terms energy: -336.141741
where:
bonds (distance) C4'-P energy: -65.935
bonds (distance) P-C4' energy: -67.603
flat angles C4'-P-C4' energy: -69.212
flat angles P-C4'-P energy: -48.043
tors. eta vs tors. theta energy: -85.349
Dist. restrs. and SS energy: 3.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1080.142797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.142797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.291535 (E_RNA)
where:
Base-Base interactions energy: -757.596
where: short stacking energy: -314.190
Base-Backbone interact. energy: -0.271
local terms energy: -322.424329
where:
bonds (distance) C4'-P energy: -68.758
bonds (distance) P-C4' energy: -68.982
flat angles C4'-P-C4' energy: -66.385
flat angles P-C4'-P energy: -41.003
tors. eta vs tors. theta energy: -77.297
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -999.709654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.709654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.073124 (E_RNA)
where:
Base-Base interactions energy: -699.497
where: short stacking energy: -297.332
Base-Backbone interact. energy: -0.206
local terms energy: -300.370727
where:
bonds (distance) C4'-P energy: -55.776
bonds (distance) P-C4' energy: -59.320
flat angles C4'-P-C4' energy: -71.694
flat angles P-C4'-P energy: -36.506
tors. eta vs tors. theta energy: -77.075
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -961.684205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.684205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.353899 (E_RNA)
where:
Base-Base interactions energy: -677.520
where: short stacking energy: -270.729
Base-Backbone interact. energy: 0.272
local terms energy: -285.105575
where:
bonds (distance) C4'-P energy: -56.427
bonds (distance) P-C4' energy: -62.193
flat angles C4'-P-C4' energy: -58.834
flat angles P-C4'-P energy: -35.607
tors. eta vs tors. theta energy: -72.045
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -888.754701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.754701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.736749 (E_RNA)
where:
Base-Base interactions energy: -597.851
where: short stacking energy: -261.933
Base-Backbone interact. energy: -2.094
local terms energy: -289.791531
where:
bonds (distance) C4'-P energy: -52.300
bonds (distance) P-C4' energy: -68.690
flat angles C4'-P-C4' energy: -65.452
flat angles P-C4'-P energy: -37.253
tors. eta vs tors. theta energy: -66.097
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -869.276152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.276152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.793266 (E_RNA)
where:
Base-Base interactions energy: -584.296
where: short stacking energy: -267.172
Base-Backbone interact. energy: 1.162
local terms energy: -286.659639
where:
bonds (distance) C4'-P energy: -60.352
bonds (distance) P-C4' energy: -59.913
flat angles C4'-P-C4' energy: -61.944
flat angles P-C4'-P energy: -33.489
tors. eta vs tors. theta energy: -70.962
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -765.074978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.074978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.404505 (E_RNA)
where:
Base-Base interactions energy: -536.415
where: short stacking energy: -223.177
Base-Backbone interact. energy: 1.572
local terms energy: -231.561455
where:
bonds (distance) C4'-P energy: -55.984
bonds (distance) P-C4' energy: -55.565
flat angles C4'-P-C4' energy: -50.903
flat angles P-C4'-P energy: -31.966
tors. eta vs tors. theta energy: -37.144
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -760.171347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.171347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.500049 (E_RNA)
where:
Base-Base interactions energy: -534.826
where: short stacking energy: -225.159
Base-Backbone interact. energy: 0.746
local terms energy: -226.419985
where:
bonds (distance) C4'-P energy: -50.700
bonds (distance) P-C4' energy: -47.351
flat angles C4'-P-C4' energy: -55.580
flat angles P-C4'-P energy: -31.631
tors. eta vs tors. theta energy: -41.158
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -721.888579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.888579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.400762 (E_RNA)
where:
Base-Base interactions energy: -493.706
where: short stacking energy: -209.290
Base-Backbone interact. energy: -0.384
local terms energy: -228.311353
where:
bonds (distance) C4'-P energy: -38.753
bonds (distance) P-C4' energy: -60.864
flat angles C4'-P-C4' energy: -56.906
flat angles P-C4'-P energy: -38.151
tors. eta vs tors. theta energy: -33.638
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -645.289331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.289331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.066470 (E_RNA)
where:
Base-Base interactions energy: -445.078
where: short stacking energy: -183.116
Base-Backbone interact. energy: 0.129
local terms energy: -202.117787
where:
bonds (distance) C4'-P energy: -40.517
bonds (distance) P-C4' energy: -53.879
flat angles C4'-P-C4' energy: -42.056
flat angles P-C4'-P energy: -34.205
tors. eta vs tors. theta energy: -31.461
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1100.881667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.881667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.450232 (E_RNA)
where:
Base-Base interactions energy: -768.331
where: short stacking energy: -314.152
Base-Backbone interact. energy: -0.149
local terms energy: -334.969424
where:
bonds (distance) C4'-P energy: -57.039
bonds (distance) P-C4' energy: -66.946
flat angles C4'-P-C4' energy: -72.119
flat angles P-C4'-P energy: -50.781
tors. eta vs tors. theta energy: -88.084
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1049.771591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.771591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.065295 (E_RNA)
where:
Base-Base interactions energy: -756.411
where: short stacking energy: -300.875
Base-Backbone interact. energy: -1.392
local terms energy: -292.262674
where:
bonds (distance) C4'-P energy: -55.108
bonds (distance) P-C4' energy: -56.474
flat angles C4'-P-C4' energy: -63.687
flat angles P-C4'-P energy: -50.132
tors. eta vs tors. theta energy: -66.861
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -987.518327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.518327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.086711 (E_RNA)
where:
Base-Base interactions energy: -684.047
where: short stacking energy: -285.878
Base-Backbone interact. energy: -2.287
local terms energy: -301.752656
where:
bonds (distance) C4'-P energy: -48.885
bonds (distance) P-C4' energy: -61.210
flat angles C4'-P-C4' energy: -74.559
flat angles P-C4'-P energy: -42.718
tors. eta vs tors. theta energy: -74.381
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -964.218403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.218403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.852164 (E_RNA)
where:
Base-Base interactions energy: -682.109
where: short stacking energy: -301.750
Base-Backbone interact. energy: -1.120
local terms energy: -281.622817
where:
bonds (distance) C4'-P energy: -45.851
bonds (distance) P-C4' energy: -62.147
flat angles C4'-P-C4' energy: -63.285
flat angles P-C4'-P energy: -40.283
tors. eta vs tors. theta energy: -70.057
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -887.936996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.936996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.206515 (E_RNA)
where:
Base-Base interactions energy: -596.005
where: short stacking energy: -257.383
Base-Backbone interact. energy: -1.255
local terms energy: -290.947165
where:
bonds (distance) C4'-P energy: -68.578
bonds (distance) P-C4' energy: -62.767
flat angles C4'-P-C4' energy: -64.784
flat angles P-C4'-P energy: -40.425
tors. eta vs tors. theta energy: -54.392
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -841.451860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.451860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.228474 (E_RNA)
where:
Base-Base interactions energy: -587.502
where: short stacking energy: -247.800
Base-Backbone interact. energy: -2.463
local terms energy: -252.263188
where:
bonds (distance) C4'-P energy: -47.012
bonds (distance) P-C4' energy: -55.288
flat angles C4'-P-C4' energy: -59.530
flat angles P-C4'-P energy: -25.595
tors. eta vs tors. theta energy: -64.839
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -768.825868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.825868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.193545 (E_RNA)
where:
Base-Base interactions energy: -517.518
where: short stacking energy: -223.112
Base-Backbone interact. energy: -0.170
local terms energy: -251.505841
where:
bonds (distance) C4'-P energy: -49.686
bonds (distance) P-C4' energy: -66.127
flat angles C4'-P-C4' energy: -56.451
flat angles P-C4'-P energy: -40.016
tors. eta vs tors. theta energy: -39.226
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -733.765482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.765482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.240279 (E_RNA)
where:
Base-Base interactions energy: -499.843
where: short stacking energy: -189.668
Base-Backbone interact. energy: 0.661
local terms energy: -235.058206
where:
bonds (distance) C4'-P energy: -48.570
bonds (distance) P-C4' energy: -68.482
flat angles C4'-P-C4' energy: -51.535
flat angles P-C4'-P energy: -32.451
tors. eta vs tors. theta energy: -34.021
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -705.935070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.935070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.691642 (E_RNA)
where:
Base-Base interactions energy: -472.171
where: short stacking energy: -207.174
Base-Backbone interact. energy: 1.146
local terms energy: -235.667135
where:
bonds (distance) C4'-P energy: -45.303
bonds (distance) P-C4' energy: -58.027
flat angles C4'-P-C4' energy: -62.290
flat angles P-C4'-P energy: -31.056
tors. eta vs tors. theta energy: -38.991
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -707.166949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.166949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.200342 (E_RNA)
where:
Base-Base interactions energy: -494.288
where: short stacking energy: -208.767
Base-Backbone interact. energy: -0.877
local terms energy: -213.034951
where:
bonds (distance) C4'-P energy: -31.618
bonds (distance) P-C4' energy: -51.261
flat angles C4'-P-C4' energy: -49.266
flat angles P-C4'-P energy: -32.482
tors. eta vs tors. theta energy: -48.408
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1117.816670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.816670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.267742 (E_RNA)
where:
Base-Base interactions energy: -765.533
where: short stacking energy: -337.599
Base-Backbone interact. energy: -2.867
local terms energy: -352.867242
where:
bonds (distance) C4'-P energy: -58.381
bonds (distance) P-C4' energy: -67.776
flat angles C4'-P-C4' energy: -75.934
flat angles P-C4'-P energy: -55.747
tors. eta vs tors. theta energy: -95.029
Dist. restrs. and SS energy: 3.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1056.052137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.052137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.218618 (E_RNA)
where:
Base-Base interactions energy: -742.018
where: short stacking energy: -288.213
Base-Backbone interact. energy: -1.558
local terms energy: -312.643009
where:
bonds (distance) C4'-P energy: -65.157
bonds (distance) P-C4' energy: -61.072
flat angles C4'-P-C4' energy: -69.814
flat angles P-C4'-P energy: -43.570
tors. eta vs tors. theta energy: -73.031
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1008.270886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.270886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.739168 (E_RNA)
where:
Base-Base interactions energy: -719.926
where: short stacking energy: -278.732
Base-Backbone interact. energy: -0.890
local terms energy: -287.923468
where:
bonds (distance) C4'-P energy: -50.997
bonds (distance) P-C4' energy: -66.591
flat angles C4'-P-C4' energy: -65.437
flat angles P-C4'-P energy: -36.992
tors. eta vs tors. theta energy: -67.906
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -963.130037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.130037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.659337 (E_RNA)
where:
Base-Base interactions energy: -663.111
where: short stacking energy: -266.656
Base-Backbone interact. energy: -1.134
local terms energy: -301.413867
where:
bonds (distance) C4'-P energy: -56.816
bonds (distance) P-C4' energy: -58.014
flat angles C4'-P-C4' energy: -61.976
flat angles P-C4'-P energy: -45.037
tors. eta vs tors. theta energy: -79.571
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -932.229546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.229546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.535205 (E_RNA)
where:
Base-Base interactions energy: -641.781
where: short stacking energy: -292.348
Base-Backbone interact. energy: -1.473
local terms energy: -289.281686
where:
bonds (distance) C4'-P energy: -45.447
bonds (distance) P-C4' energy: -51.518
flat angles C4'-P-C4' energy: -74.412
flat angles P-C4'-P energy: -43.410
tors. eta vs tors. theta energy: -74.494
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -857.321574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.321574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.665337 (E_RNA)
where:
Base-Base interactions energy: -586.562
where: short stacking energy: -260.663
Base-Backbone interact. energy: 0.043
local terms energy: -271.146499
where:
bonds (distance) C4'-P energy: -52.489
bonds (distance) P-C4' energy: -58.741
flat angles C4'-P-C4' energy: -60.249
flat angles P-C4'-P energy: -35.858
tors. eta vs tors. theta energy: -63.809
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -767.107977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.107977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.564077 (E_RNA)
where:
Base-Base interactions energy: -517.874
where: short stacking energy: -213.877
Base-Backbone interact. energy: 2.032
local terms energy: -251.722928
where:
bonds (distance) C4'-P energy: -61.164
bonds (distance) P-C4' energy: -56.946
flat angles C4'-P-C4' energy: -58.166
flat angles P-C4'-P energy: -31.686
tors. eta vs tors. theta energy: -43.762
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -702.958084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.958084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.838505 (E_RNA)
where:
Base-Base interactions energy: -469.321
where: short stacking energy: -185.104
Base-Backbone interact. energy: 0.210
local terms energy: -234.728104
where:
bonds (distance) C4'-P energy: -53.588
bonds (distance) P-C4' energy: -62.396
flat angles C4'-P-C4' energy: -55.078
flat angles P-C4'-P energy: -31.741
tors. eta vs tors. theta energy: -31.925
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -771.133073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.133073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.294817 (E_RNA)
where:
Base-Base interactions energy: -522.888
where: short stacking energy: -208.727
Base-Backbone interact. energy: 1.580
local terms energy: -249.987163
where:
bonds (distance) C4'-P energy: -54.489
bonds (distance) P-C4' energy: -61.621
flat angles C4'-P-C4' energy: -58.078
flat angles P-C4'-P energy: -28.334
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -709.285047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.285047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.198202 (E_RNA)
where:
Base-Base interactions energy: -488.038
where: short stacking energy: -195.781
Base-Backbone interact. energy: 2.105
local terms energy: -224.265687
where:
bonds (distance) C4'-P energy: -39.897
bonds (distance) P-C4' energy: -55.052
flat angles C4'-P-C4' energy: -52.498
flat angles P-C4'-P energy: -36.931
tors. eta vs tors. theta energy: -39.888
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1095.915766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.915766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.138778 (E_RNA)
where:
Base-Base interactions energy: -768.710
where: short stacking energy: -320.394
Base-Backbone interact. energy: -3.593
local terms energy: -323.836037
where:
bonds (distance) C4'-P energy: -66.728
bonds (distance) P-C4' energy: -65.585
flat angles C4'-P-C4' energy: -65.363
flat angles P-C4'-P energy: -39.549
tors. eta vs tors. theta energy: -86.611
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1060.967667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.967667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.287046 (E_RNA)
where:
Base-Base interactions energy: -736.742
where: short stacking energy: -294.233
Base-Backbone interact. energy: -1.519
local terms energy: -323.026201
where:
bonds (distance) C4'-P energy: -63.004
bonds (distance) P-C4' energy: -62.647
flat angles C4'-P-C4' energy: -66.303
flat angles P-C4'-P energy: -48.313
tors. eta vs tors. theta energy: -82.760
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -969.358742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.358742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.980326 (E_RNA)
where:
Base-Base interactions energy: -652.847
where: short stacking energy: -287.774
Base-Backbone interact. energy: -2.746
local terms energy: -314.387249
where:
bonds (distance) C4'-P energy: -62.143
bonds (distance) P-C4' energy: -63.890
flat angles C4'-P-C4' energy: -66.661
flat angles P-C4'-P energy: -47.899
tors. eta vs tors. theta energy: -73.796
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -988.803393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.803393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.311550 (E_RNA)
where:
Base-Base interactions energy: -684.966
where: short stacking energy: -278.131
Base-Backbone interact. energy: -1.340
local terms energy: -303.005192
where:
bonds (distance) C4'-P energy: -63.297
bonds (distance) P-C4' energy: -66.896
flat angles C4'-P-C4' energy: -63.062
flat angles P-C4'-P energy: -41.720
tors. eta vs tors. theta energy: -68.031
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -953.713110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.713110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.201971 (E_RNA)
where:
Base-Base interactions energy: -674.221
where: short stacking energy: -267.381
Base-Backbone interact. energy: 6.226
local terms energy: -286.206359
where:
bonds (distance) C4'-P energy: -51.961
bonds (distance) P-C4' energy: -62.253
flat angles C4'-P-C4' energy: -66.715
flat angles P-C4'-P energy: -37.610
tors. eta vs tors. theta energy: -67.667
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -855.034287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.034287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.797598 (E_RNA)
where:
Base-Base interactions energy: -577.580
where: short stacking energy: -243.517
Base-Backbone interact. energy: 2.414
local terms energy: -280.631591
where:
bonds (distance) C4'-P energy: -59.819
bonds (distance) P-C4' energy: -64.191
flat angles C4'-P-C4' energy: -64.791
flat angles P-C4'-P energy: -30.150
tors. eta vs tors. theta energy: -61.681
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -792.788702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.788702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.575893 (E_RNA)
where:
Base-Base interactions energy: -535.420
where: short stacking energy: -238.598
Base-Backbone interact. energy: 1.981
local terms energy: -260.136818
where:
bonds (distance) C4'-P energy: -53.051
bonds (distance) P-C4' energy: -59.178
flat angles C4'-P-C4' energy: -55.243
flat angles P-C4'-P energy: -37.366
tors. eta vs tors. theta energy: -55.299
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -730.624038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.624038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.987883 (E_RNA)
where:
Base-Base interactions energy: -512.063
where: short stacking energy: -219.758
Base-Backbone interact. energy: -1.555
local terms energy: -217.369813
where:
bonds (distance) C4'-P energy: -52.348
bonds (distance) P-C4' energy: -45.885
flat angles C4'-P-C4' energy: -53.148
flat angles P-C4'-P energy: -28.490
tors. eta vs tors. theta energy: -37.499
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -677.920562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.920562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.222607 (E_RNA)
where:
Base-Base interactions energy: -449.371
where: short stacking energy: -186.503
Base-Backbone interact. energy: -1.127
local terms energy: -228.724418
where:
bonds (distance) C4'-P energy: -60.908
bonds (distance) P-C4' energy: -52.082
flat angles C4'-P-C4' energy: -51.079
flat angles P-C4'-P energy: -28.132
tors. eta vs tors. theta energy: -36.524
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -750.824953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.824953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.440914 (E_RNA)
where:
Base-Base interactions energy: -521.952
where: short stacking energy: -204.637
Base-Backbone interact. energy: -1.350
local terms energy: -228.138669
where:
bonds (distance) C4'-P energy: -51.600
bonds (distance) P-C4' energy: -47.646
flat angles C4'-P-C4' energy: -41.532
flat angles P-C4'-P energy: -44.266
tors. eta vs tors. theta energy: -43.095
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: 9
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1115.806751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.806751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.075447 (E_RNA)
where:
Base-Base interactions energy: -783.798
where: short stacking energy: -327.786
Base-Backbone interact. energy: -0.787
local terms energy: -331.490581
where:
bonds (distance) C4'-P energy: -72.102
bonds (distance) P-C4' energy: -55.223
flat angles C4'-P-C4' energy: -70.485
flat angles P-C4'-P energy: -46.426
tors. eta vs tors. theta energy: -87.255
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1041.388147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.388147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.516665 (E_RNA)
where:
Base-Base interactions energy: -737.021
where: short stacking energy: -307.923
Base-Backbone interact. energy: -2.643
local terms energy: -301.852898
where:
bonds (distance) C4'-P energy: -52.710
bonds (distance) P-C4' energy: -66.574
flat angles C4'-P-C4' energy: -58.874
flat angles P-C4'-P energy: -45.629
tors. eta vs tors. theta energy: -78.066
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -972.905694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.905694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.096752 (E_RNA)
where:
Base-Base interactions energy: -674.358
where: short stacking energy: -298.436
Base-Backbone interact. energy: -0.885
local terms energy: -297.853241
where:
bonds (distance) C4'-P energy: -57.874
bonds (distance) P-C4' energy: -62.680
flat angles C4'-P-C4' energy: -63.037
flat angles P-C4'-P energy: -39.493
tors. eta vs tors. theta energy: -74.770
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -972.263215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.263215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.333627 (E_RNA)
where:
Base-Base interactions energy: -697.616
where: short stacking energy: -276.933
Base-Backbone interact. energy: -4.513
local terms energy: -270.205515
where:
bonds (distance) C4'-P energy: -46.537
bonds (distance) P-C4' energy: -56.821
flat angles C4'-P-C4' energy: -61.613
flat angles P-C4'-P energy: -33.417
tors. eta vs tors. theta energy: -71.818
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -950.576328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.576328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.811678 (E_RNA)
where:
Base-Base interactions energy: -655.012
where: short stacking energy: -260.139
Base-Backbone interact. energy: -0.120
local terms energy: -295.679657
where:
bonds (distance) C4'-P energy: -59.794
bonds (distance) P-C4' energy: -63.792
flat angles C4'-P-C4' energy: -71.598
flat angles P-C4'-P energy: -28.563
tors. eta vs tors. theta energy: -71.933
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -866.234311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.234311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.550907 (E_RNA)
where:
Base-Base interactions energy: -583.096
where: short stacking energy: -279.478
Base-Backbone interact. energy: 2.644
local terms energy: -286.098967
where:
bonds (distance) C4'-P energy: -64.696
bonds (distance) P-C4' energy: -48.007
flat angles C4'-P-C4' energy: -66.446
flat angles P-C4'-P energy: -45.512
tors. eta vs tors. theta energy: -61.437
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -735.312282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.312282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.973051 (E_RNA)
where:
Base-Base interactions energy: -488.801
where: short stacking energy: -216.771
Base-Backbone interact. energy: -0.921
local terms energy: -246.251301
where:
bonds (distance) C4'-P energy: -55.344
bonds (distance) P-C4' energy: -53.570
flat angles C4'-P-C4' energy: -63.873
flat angles P-C4'-P energy: -27.561
tors. eta vs tors. theta energy: -45.904
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -723.907175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.907175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.096068 (E_RNA)
where:
Base-Base interactions energy: -480.481
where: short stacking energy: -215.986
Base-Backbone interact. energy: 1.582
local terms energy: -246.196318
where:
bonds (distance) C4'-P energy: -49.776
bonds (distance) P-C4' energy: -57.927
flat angles C4'-P-C4' energy: -54.066
flat angles P-C4'-P energy: -35.765
tors. eta vs tors. theta energy: -48.662
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -685.006528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.006528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.913633 (E_RNA)
where:
Base-Base interactions energy: -464.650
where: short stacking energy: -203.939
Base-Backbone interact. energy: -2.508
local terms energy: -218.756415
where:
bonds (distance) C4'-P energy: -50.347
bonds (distance) P-C4' energy: -55.358
flat angles C4'-P-C4' energy: -48.335
flat angles P-C4'-P energy: -30.132
tors. eta vs tors. theta energy: -34.584
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -727.898754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.898754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.136723 (E_RNA)
where:
Base-Base interactions energy: -493.458
where: short stacking energy: -206.618
Base-Backbone interact. energy: -0.209
local terms energy: -235.469686
where:
bonds (distance) C4'-P energy: -39.335
bonds (distance) P-C4' energy: -60.261
flat angles C4'-P-C4' energy: -52.006
flat angles P-C4'-P energy: -34.269
tors. eta vs tors. theta energy: -49.598
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: 1, replica: 9
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1089.522953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.522953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.229858 (E_RNA)
where:
Base-Base interactions energy: -771.586
where: short stacking energy: -318.124
Base-Backbone interact. energy: 1.515
local terms energy: -320.158730
where:
bonds (distance) C4'-P energy: -68.871
bonds (distance) P-C4' energy: -56.661
flat angles C4'-P-C4' energy: -73.799
flat angles P-C4'-P energy: -45.796
tors. eta vs tors. theta energy: -75.031
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1069.170326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.170326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.414592 (E_RNA)
where:
Base-Base interactions energy: -735.317
where: short stacking energy: -306.543
Base-Backbone interact. energy: -0.689
local terms energy: -333.409199
where:
bonds (distance) C4'-P energy: -72.424
bonds (distance) P-C4' energy: -67.444
flat angles C4'-P-C4' energy: -70.801
flat angles P-C4'-P energy: -42.411
tors. eta vs tors. theta energy: -80.329
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1021.068277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.068277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.457756 (E_RNA)
where:
Base-Base interactions energy: -716.943
where: short stacking energy: -310.523
Base-Backbone interact. energy: -2.788
local terms energy: -301.726841
where:
bonds (distance) C4'-P energy: -55.065
bonds (distance) P-C4' energy: -63.217
flat angles C4'-P-C4' energy: -70.435
flat angles P-C4'-P energy: -38.733
tors. eta vs tors. theta energy: -74.278
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -953.002658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.002658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.197027 (E_RNA)
where:
Base-Base interactions energy: -656.407
where: short stacking energy: -273.071
Base-Backbone interact. energy: 0.033
local terms energy: -296.823257
where:
bonds (distance) C4'-P energy: -61.697
bonds (distance) P-C4' energy: -69.637
flat angles C4'-P-C4' energy: -64.428
flat angles P-C4'-P energy: -38.061
tors. eta vs tors. theta energy: -63.000
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -913.266157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.266157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.726896 (E_RNA)
where:
Base-Base interactions energy: -617.234
where: short stacking energy: -255.242
Base-Backbone interact. energy: -1.610
local terms energy: -294.882559
where:
bonds (distance) C4'-P energy: -59.592
bonds (distance) P-C4' energy: -57.773
flat angles C4'-P-C4' energy: -59.538
flat angles P-C4'-P energy: -46.928
tors. eta vs tors. theta energy: -71.052
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -841.828407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.828407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.660503 (E_RNA)
where:
Base-Base interactions energy: -598.772
where: short stacking energy: -264.083
Base-Backbone interact. energy: -0.691
local terms energy: -245.197565
where:
bonds (distance) C4'-P energy: -58.698
bonds (distance) P-C4' energy: -47.838
flat angles C4'-P-C4' energy: -51.758
flat angles P-C4'-P energy: -34.501
tors. eta vs tors. theta energy: -52.402
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -750.493990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.493990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.749722 (E_RNA)
where:
Base-Base interactions energy: -507.101
where: short stacking energy: -209.447
Base-Backbone interact. energy: -0.355
local terms energy: -243.292884
where:
bonds (distance) C4'-P energy: -52.320
bonds (distance) P-C4' energy: -59.995
flat angles C4'-P-C4' energy: -56.657
flat angles P-C4'-P energy: -36.382
tors. eta vs tors. theta energy: -37.938
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -731.664901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.664901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.043988 (E_RNA)
where:
Base-Base interactions energy: -487.192
where: short stacking energy: -212.859
Base-Backbone interact. energy: -0.101
local terms energy: -245.751137
where:
bonds (distance) C4'-P energy: -60.045
bonds (distance) P-C4' energy: -47.161
flat angles C4'-P-C4' energy: -64.644
flat angles P-C4'-P energy: -28.875
tors. eta vs tors. theta energy: -45.025
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -718.018212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.018212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.945240 (E_RNA)
where:
Base-Base interactions energy: -494.102
where: short stacking energy: -213.580
Base-Backbone interact. energy: 1.852
local terms energy: -226.695928
where:
bonds (distance) C4'-P energy: -53.589
bonds (distance) P-C4' energy: -54.921
flat angles C4'-P-C4' energy: -50.024
flat angles P-C4'-P energy: -31.815
tors. eta vs tors. theta energy: -36.347
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -649.238823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.238823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.155195 (E_RNA)
where:
Base-Base interactions energy: -435.701
where: short stacking energy: -181.342
Base-Backbone interact. energy: -0.689
local terms energy: -213.765407
where:
bonds (distance) C4'-P energy: -56.667
bonds (distance) P-C4' energy: -51.536
flat angles C4'-P-C4' energy: -53.079
flat angles P-C4'-P energy: -32.980
tors. eta vs tors. theta energy: -19.504
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1101.792751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.792751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.118258 (E_RNA)
where:
Base-Base interactions energy: -778.809
where: short stacking energy: -319.347
Base-Backbone interact. energy: 1.595
local terms energy: -327.904746
where:
bonds (distance) C4'-P energy: -57.358
bonds (distance) P-C4' energy: -70.831
flat angles C4'-P-C4' energy: -68.515
flat angles P-C4'-P energy: -47.507
tors. eta vs tors. theta energy: -83.695
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: 2, replica: 6
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1068.527049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.527049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.247955 (E_RNA)
where:
Base-Base interactions energy: -741.876
where: short stacking energy: -314.069
Base-Backbone interact. energy: -2.284
local terms energy: -325.087719
where:
bonds (distance) C4'-P energy: -56.411
bonds (distance) P-C4' energy: -65.110
flat angles C4'-P-C4' energy: -73.205
flat angles P-C4'-P energy: -45.597
tors. eta vs tors. theta energy: -84.765
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1007.005669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.005669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.244542 (E_RNA)
where:
Base-Base interactions energy: -713.472
where: short stacking energy: -310.946
Base-Backbone interact. energy: -2.895
local terms energy: -290.877045
where:
bonds (distance) C4'-P energy: -62.140
bonds (distance) P-C4' energy: -51.794
flat angles C4'-P-C4' energy: -66.283
flat angles P-C4'-P energy: -37.032
tors. eta vs tors. theta energy: -73.628
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -952.803889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.803889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.097391 (E_RNA)
where:
Base-Base interactions energy: -656.809
where: short stacking energy: -292.050
Base-Backbone interact. energy: 0.713
local terms energy: -297.002312
where:
bonds (distance) C4'-P energy: -46.595
bonds (distance) P-C4' energy: -62.486
flat angles C4'-P-C4' energy: -72.862
flat angles P-C4'-P energy: -36.754
tors. eta vs tors. theta energy: -78.306
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -910.061568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.061568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.384407 (E_RNA)
where:
Base-Base interactions energy: -633.748
where: short stacking energy: -284.118
Base-Backbone interact. energy: 0.312
local terms energy: -276.948898
where:
bonds (distance) C4'-P energy: -59.997
bonds (distance) P-C4' energy: -60.292
flat angles C4'-P-C4' energy: -61.561
flat angles P-C4'-P energy: -26.343
tors. eta vs tors. theta energy: -68.756
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -856.913787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.913787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.657974 (E_RNA)
where:
Base-Base interactions energy: -595.209
where: short stacking energy: -258.288
Base-Backbone interact. energy: 0.538
local terms energy: -263.986962
where:
bonds (distance) C4'-P energy: -50.347
bonds (distance) P-C4' energy: -59.819
flat angles C4'-P-C4' energy: -57.443
flat angles P-C4'-P energy: -33.407
tors. eta vs tors. theta energy: -62.971
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -785.887794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.887794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.182587 (E_RNA)
where:
Base-Base interactions energy: -540.476
where: short stacking energy: -234.268
Base-Backbone interact. energy: -0.801
local terms energy: -244.906031
where:
bonds (distance) C4'-P energy: -52.787
bonds (distance) P-C4' energy: -50.614
flat angles C4'-P-C4' energy: -55.548
flat angles P-C4'-P energy: -33.289
tors. eta vs tors. theta energy: -52.668
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -703.945725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.945725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.601429 (E_RNA)
where:
Base-Base interactions energy: -471.982
where: short stacking energy: -209.496
Base-Backbone interact. energy: 2.518
local terms energy: -235.137206
where:
bonds (distance) C4'-P energy: -54.076
bonds (distance) P-C4' energy: -49.503
flat angles C4'-P-C4' energy: -53.583
flat angles P-C4'-P energy: -40.699
tors. eta vs tors. theta energy: -37.275
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: 9, replica: 10
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -685.379371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.379371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.273802 (E_RNA)
where:
Base-Base interactions energy: -448.273
where: short stacking energy: -189.956
Base-Backbone interact. energy: 4.821
local terms energy: -242.822226
where:
bonds (distance) C4'-P energy: -56.563
bonds (distance) P-C4' energy: -50.952
flat angles C4'-P-C4' energy: -56.323
flat angles P-C4'-P energy: -38.448
tors. eta vs tors. theta energy: -40.537
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -654.446382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.446382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.618322 (E_RNA)
where:
Base-Base interactions energy: -436.138
where: short stacking energy: -187.527
Base-Backbone interact. energy: 1.135
local terms energy: -220.614715
where:
bonds (distance) C4'-P energy: -45.041
bonds (distance) P-C4' energy: -55.033
flat angles C4'-P-C4' energy: -57.314
flat angles P-C4'-P energy: -28.398
tors. eta vs tors. theta energy: -34.829
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1102.775771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.775771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.428584 (E_RNA)
where:
Base-Base interactions energy: -784.766
where: short stacking energy: -324.720
Base-Backbone interact. energy: 1.776
local terms energy: -322.438082
where:
bonds (distance) C4'-P energy: -59.513
bonds (distance) P-C4' energy: -61.457
flat angles C4'-P-C4' energy: -66.654
flat angles P-C4'-P energy: -45.114
tors. eta vs tors. theta energy: -89.700
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1073.771762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.771762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.278431 (E_RNA)
where:
Base-Base interactions energy: -751.129
where: short stacking energy: -319.684
Base-Backbone interact. energy: -0.956
local terms energy: -322.193933
where:
bonds (distance) C4'-P energy: -64.761
bonds (distance) P-C4' energy: -68.043
flat angles C4'-P-C4' energy: -65.320
flat angles P-C4'-P energy: -43.660
tors. eta vs tors. theta energy: -80.410
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1027.605749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.605749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.797271 (E_RNA)
where:
Base-Base interactions energy: -733.491
where: short stacking energy: -320.198
Base-Backbone interact. energy: -2.280
local terms energy: -292.026062
where:
bonds (distance) C4'-P energy: -60.742
bonds (distance) P-C4' energy: -57.039
flat angles C4'-P-C4' energy: -65.176
flat angles P-C4'-P energy: -31.925
tors. eta vs tors. theta energy: -77.144
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -972.878619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.878619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.150954 (E_RNA)
where:
Base-Base interactions energy: -655.540
where: short stacking energy: -283.319
Base-Backbone interact. energy: -2.874
local terms energy: -314.737302
where:
bonds (distance) C4'-P energy: -61.211
bonds (distance) P-C4' energy: -71.079
flat angles C4'-P-C4' energy: -67.366
flat angles P-C4'-P energy: -36.710
tors. eta vs tors. theta energy: -78.372
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -958.441875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.441875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.152619 (E_RNA)
where:
Base-Base interactions energy: -658.417
where: short stacking energy: -276.748
Base-Backbone interact. energy: -1.211
local terms energy: -299.525203
where:
bonds (distance) C4'-P energy: -65.896
bonds (distance) P-C4' energy: -57.062
flat angles C4'-P-C4' energy: -71.393
flat angles P-C4'-P energy: -41.112
tors. eta vs tors. theta energy: -64.062
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -844.925547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.925547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.431328 (E_RNA)
where:
Base-Base interactions energy: -565.163
where: short stacking energy: -241.576
Base-Backbone interact. energy: 0.617
local terms energy: -280.885010
where:
bonds (distance) C4'-P energy: -61.729
bonds (distance) P-C4' energy: -57.916
flat angles C4'-P-C4' energy: -57.903
flat angles P-C4'-P energy: -43.480
tors. eta vs tors. theta energy: -59.857
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -779.368030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.368030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.443197 (E_RNA)
where:
Base-Base interactions energy: -518.795
where: short stacking energy: -222.391
Base-Backbone interact. energy: -1.057
local terms energy: -260.591163
where:
bonds (distance) C4'-P energy: -52.820
bonds (distance) P-C4' energy: -57.714
flat angles C4'-P-C4' energy: -59.868
flat angles P-C4'-P energy: -34.175
tors. eta vs tors. theta energy: -56.015
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -727.907562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.907562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.180279 (E_RNA)
where:
Base-Base interactions energy: -486.007
where: short stacking energy: -205.158
Base-Backbone interact. energy: 2.860
local terms energy: -245.033245
where:
bonds (distance) C4'-P energy: -54.963
bonds (distance) P-C4' energy: -58.629
flat angles C4'-P-C4' energy: -60.283
flat angles P-C4'-P energy: -37.468
tors. eta vs tors. theta energy: -33.690
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -651.583721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.583721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.200414 (E_RNA)
where:
Base-Base interactions energy: -444.337
where: short stacking energy: -195.940
Base-Backbone interact. energy: 1.143
local terms energy: -209.005689
where:
bonds (distance) C4'-P energy: -48.997
bonds (distance) P-C4' energy: -48.969
flat angles C4'-P-C4' energy: -54.252
flat angles P-C4'-P energy: -33.988
tors. eta vs tors. theta energy: -22.800
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -633.564211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.564211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.281552 (E_RNA)
where:
Base-Base interactions energy: -425.052
where: short stacking energy: -176.833
Base-Backbone interact. energy: -1.929
local terms energy: -210.301126
where:
bonds (distance) C4'-P energy: -54.116
bonds (distance) P-C4' energy: -46.706
flat angles C4'-P-C4' energy: -56.253
flat angles P-C4'-P energy: -28.101
tors. eta vs tors. theta energy: -25.124
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: 1, replica: 9
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1096.411215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.411215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.393523 (E_RNA)
where:
Base-Base interactions energy: -778.248
where: short stacking energy: -316.864
Base-Backbone interact. energy: -2.201
local terms energy: -317.944336
where:
bonds (distance) C4'-P energy: -52.826
bonds (distance) P-C4' energy: -64.065
flat angles C4'-P-C4' energy: -73.377
flat angles P-C4'-P energy: -43.707
tors. eta vs tors. theta energy: -83.971
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1062.560353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.560353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.773284 (E_RNA)
where:
Base-Base interactions energy: -739.932
where: short stacking energy: -317.877
Base-Backbone interact. energy: 0.963
local terms energy: -323.804350
where:
bonds (distance) C4'-P energy: -57.488
bonds (distance) P-C4' energy: -60.103
flat angles C4'-P-C4' energy: -77.554
flat angles P-C4'-P energy: -48.830
tors. eta vs tors. theta energy: -79.831
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1018.942487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.942487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.608984 (E_RNA)
where:
Base-Base interactions energy: -719.559
where: short stacking energy: -302.619
Base-Backbone interact. energy: -0.373
local terms energy: -299.676662
where:
bonds (distance) C4'-P energy: -56.740
bonds (distance) P-C4' energy: -61.336
flat angles C4'-P-C4' energy: -65.950
flat angles P-C4'-P energy: -39.601
tors. eta vs tors. theta energy: -76.049
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -960.022772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.022772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.283251 (E_RNA)
where:
Base-Base interactions energy: -654.414
where: short stacking energy: -275.169
Base-Backbone interact. energy: -1.120
local terms energy: -304.749575
where:
bonds (distance) C4'-P energy: -53.549
bonds (distance) P-C4' energy: -63.796
flat angles C4'-P-C4' energy: -70.333
flat angles P-C4'-P energy: -43.849
tors. eta vs tors. theta energy: -73.221
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -931.879293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.879293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.289892 (E_RNA)
where:
Base-Base interactions energy: -636.789
where: short stacking energy: -278.542
Base-Backbone interact. energy: -3.058
local terms energy: -292.442968
where:
bonds (distance) C4'-P energy: -54.818
bonds (distance) P-C4' energy: -56.066
flat angles C4'-P-C4' energy: -65.116
flat angles P-C4'-P energy: -46.944
tors. eta vs tors. theta energy: -69.500
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -850.612331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.612331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.593728 (E_RNA)
where:
Base-Base interactions energy: -573.573
where: short stacking energy: -255.383
Base-Backbone interact. energy: -3.184
local terms energy: -274.836337
where:
bonds (distance) C4'-P energy: -46.896
bonds (distance) P-C4' energy: -59.864
flat angles C4'-P-C4' energy: -66.950
flat angles P-C4'-P energy: -34.502
tors. eta vs tors. theta energy: -66.624
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: 7, replica: 7
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -782.560671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.560671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.129219 (E_RNA)
where:
Base-Base interactions energy: -530.080
where: short stacking energy: -226.767
Base-Backbone interact. energy: -0.478
local terms energy: -252.571104
where:
bonds (distance) C4'-P energy: -50.873
bonds (distance) P-C4' energy: -59.411
flat angles C4'-P-C4' energy: -66.897
flat angles P-C4'-P energy: -28.940
tors. eta vs tors. theta energy: -46.451
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -709.819243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.819243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.397960 (E_RNA)
where:
Base-Base interactions energy: -473.453
where: short stacking energy: -187.210
Base-Backbone interact. energy: 2.067
local terms energy: -239.011942
where:
bonds (distance) C4'-P energy: -62.104
bonds (distance) P-C4' energy: -63.531
flat angles C4'-P-C4' energy: -41.634
flat angles P-C4'-P energy: -31.297
tors. eta vs tors. theta energy: -40.446
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -697.461844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.461844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.015037 (E_RNA)
where:
Base-Base interactions energy: -466.547
where: short stacking energy: -192.253
Base-Backbone interact. energy: 0.147
local terms energy: -231.614852
where:
bonds (distance) C4'-P energy: -45.361
bonds (distance) P-C4' energy: -55.910
flat angles C4'-P-C4' energy: -66.959
flat angles P-C4'-P energy: -29.751
tors. eta vs tors. theta energy: -33.634
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -649.852774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.852774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.319265 (E_RNA)
where:
Base-Base interactions energy: -437.144
where: short stacking energy: -178.109
Base-Backbone interact. energy: -0.236
local terms energy: -212.939609
where:
bonds (distance) C4'-P energy: -53.198
bonds (distance) P-C4' energy: -53.077
flat angles C4'-P-C4' energy: -57.254
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -22.764
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1104.713174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.713174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.951259 (E_RNA)
where:
Base-Base interactions energy: -768.897
where: short stacking energy: -316.208
Base-Backbone interact. energy: -2.459
local terms energy: -336.594770
where:
bonds (distance) C4'-P energy: -57.969
bonds (distance) P-C4' energy: -68.760
flat angles C4'-P-C4' energy: -72.991
flat angles P-C4'-P energy: -47.995
tors. eta vs tors. theta energy: -88.880
Dist. restrs. and SS energy: 3.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1035.036440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.036440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.384729 (E_RNA)
where:
Base-Base interactions energy: -735.242
where: short stacking energy: -297.069
Base-Backbone interact. energy: -0.864
local terms energy: -299.278699
where:
bonds (distance) C4'-P energy: -53.490
bonds (distance) P-C4' energy: -65.862
flat angles C4'-P-C4' energy: -73.380
flat angles P-C4'-P energy: -40.790
tors. eta vs tors. theta energy: -65.757
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1005.689958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.689958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.225631 (E_RNA)
where:
Base-Base interactions energy: -718.211
where: short stacking energy: -294.982
Base-Backbone interact. energy: 2.865
local terms energy: -290.879151
where:
bonds (distance) C4'-P energy: -51.573
bonds (distance) P-C4' energy: -64.094
flat angles C4'-P-C4' energy: -65.689
flat angles P-C4'-P energy: -40.922
tors. eta vs tors. theta energy: -68.601
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -961.362818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.362818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.561615 (E_RNA)
where:
Base-Base interactions energy: -659.399
where: short stacking energy: -270.996
Base-Backbone interact. energy: 0.145
local terms energy: -302.307333
where:
bonds (distance) C4'-P energy: -52.358
bonds (distance) P-C4' energy: -70.354
flat angles C4'-P-C4' energy: -65.892
flat angles P-C4'-P energy: -44.322
tors. eta vs tors. theta energy: -69.380
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -897.222088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.222088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.733616 (E_RNA)
where:
Base-Base interactions energy: -617.423
where: short stacking energy: -259.090
Base-Backbone interact. energy: 4.241
local terms energy: -286.552116
where:
bonds (distance) C4'-P energy: -54.415
bonds (distance) P-C4' energy: -62.041
flat angles C4'-P-C4' energy: -61.953
flat angles P-C4'-P energy: -41.265
tors. eta vs tors. theta energy: -66.879
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -867.273385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.273385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.930549 (E_RNA)
where:
Base-Base interactions energy: -612.522
where: short stacking energy: -257.259
Base-Backbone interact. energy: -1.832
local terms energy: -253.576624
where:
bonds (distance) C4'-P energy: -47.908
bonds (distance) P-C4' energy: -55.460
flat angles C4'-P-C4' energy: -56.782
flat angles P-C4'-P energy: -33.084
tors. eta vs tors. theta energy: -60.343
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -792.837029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.837029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.772320 (E_RNA)
where:
Base-Base interactions energy: -516.723
where: short stacking energy: -233.263
Base-Backbone interact. energy: 0.308
local terms energy: -277.356716
where:
bonds (distance) C4'-P energy: -49.833
bonds (distance) P-C4' energy: -69.200
flat angles C4'-P-C4' energy: -73.242
flat angles P-C4'-P energy: -40.242
tors. eta vs tors. theta energy: -44.840
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -735.254412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.254412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.937621 (E_RNA)
where:
Base-Base interactions energy: -508.916
where: short stacking energy: -218.235
Base-Backbone interact. energy: 6.120
local terms energy: -234.141517
where:
bonds (distance) C4'-P energy: -47.188
bonds (distance) P-C4' energy: -64.317
flat angles C4'-P-C4' energy: -51.396
flat angles P-C4'-P energy: -32.898
tors. eta vs tors. theta energy: -38.343
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -686.436977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.436977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.699294 (E_RNA)
where:
Base-Base interactions energy: -457.899
where: short stacking energy: -209.659
Base-Backbone interact. energy: 1.871
local terms energy: -232.670990
where:
bonds (distance) C4'-P energy: -59.595
bonds (distance) P-C4' energy: -53.737
flat angles C4'-P-C4' energy: -49.402
flat angles P-C4'-P energy: -33.466
tors. eta vs tors. theta energy: -36.471
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -657.614132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.614132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.666723 (E_RNA)
where:
Base-Base interactions energy: -432.685
where: short stacking energy: -180.302
Base-Backbone interact. energy: -1.245
local terms energy: -225.736950
where:
bonds (distance) C4'-P energy: -45.694
bonds (distance) P-C4' energy: -62.660
flat angles C4'-P-C4' energy: -52.633
flat angles P-C4'-P energy: -27.525
tors. eta vs tors. theta energy: -37.225
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1079.621446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.621446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.903465 (E_RNA)
where:
Base-Base interactions energy: -761.310
where: short stacking energy: -290.922
Base-Backbone interact. energy: -0.276
local terms energy: -320.316745
where:
bonds (distance) C4'-P energy: -61.239
bonds (distance) P-C4' energy: -70.493
flat angles C4'-P-C4' energy: -70.241
flat angles P-C4'-P energy: -42.835
tors. eta vs tors. theta energy: -75.509
Dist. restrs. and SS energy: 2.282 (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: 5
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1018.358361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.358361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.591867 (E_RNA)
where:
Base-Base interactions energy: -697.308
where: short stacking energy: -289.582
Base-Backbone interact. energy: -2.656
local terms energy: -318.628051
where:
bonds (distance) C4'-P energy: -62.148
bonds (distance) P-C4' energy: -70.004
flat angles C4'-P-C4' energy: -65.470
flat angles P-C4'-P energy: -46.550
tors. eta vs tors. theta energy: -74.456
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1035.108363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.108363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.499145 (E_RNA)
where:
Base-Base interactions energy: -741.135
where: short stacking energy: -296.190
Base-Backbone interact. energy: 0.816
local terms energy: -295.180471
where:
bonds (distance) C4'-P energy: -54.420
bonds (distance) P-C4' energy: -54.862
flat angles C4'-P-C4' energy: -76.087
flat angles P-C4'-P energy: -35.072
tors. eta vs tors. theta energy: -74.739
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -981.129453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.129453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.373723 (E_RNA)
where:
Base-Base interactions energy: -685.858
where: short stacking energy: -286.844
Base-Backbone interact. energy: 2.659
local terms energy: -298.174760
where:
bonds (distance) C4'-P energy: -61.793
bonds (distance) P-C4' energy: -62.914
flat angles C4'-P-C4' energy: -53.218
flat angles P-C4'-P energy: -47.278
tors. eta vs tors. theta energy: -72.971
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -866.705292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.705292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.480881 (E_RNA)
where:
Base-Base interactions energy: -595.328
where: short stacking energy: -266.808
Base-Backbone interact. energy: 2.746
local terms energy: -274.899260
where:
bonds (distance) C4'-P energy: -51.329
bonds (distance) P-C4' energy: -57.134
flat angles C4'-P-C4' energy: -68.089
flat angles P-C4'-P energy: -30.447
tors. eta vs tors. theta energy: -67.900
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -850.106543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.106543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.588326 (E_RNA)
where:
Base-Base interactions energy: -588.819
where: short stacking energy: -250.281
Base-Backbone interact. energy: -1.840
local terms energy: -259.929968
where:
bonds (distance) C4'-P energy: -42.197
bonds (distance) P-C4' energy: -60.321
flat angles C4'-P-C4' energy: -64.354
flat angles P-C4'-P energy: -31.222
tors. eta vs tors. theta energy: -61.836
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -762.317909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.317909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.763489 (E_RNA)
where:
Base-Base interactions energy: -489.006
where: short stacking energy: -198.962
Base-Backbone interact. energy: 1.098
local terms energy: -274.856328
where:
bonds (distance) C4'-P energy: -65.304
bonds (distance) P-C4' energy: -56.625
flat angles C4'-P-C4' energy: -66.076
flat angles P-C4'-P energy: -42.667
tors. eta vs tors. theta energy: -44.184
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -734.412988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.412988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.112047 (E_RNA)
where:
Base-Base interactions energy: -497.066
where: short stacking energy: -217.830
Base-Backbone interact. energy: 4.685
local terms energy: -242.731245
where:
bonds (distance) C4'-P energy: -48.290
bonds (distance) P-C4' energy: -59.645
flat angles C4'-P-C4' energy: -58.479
flat angles P-C4'-P energy: -28.218
tors. eta vs tors. theta energy: -48.100
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -680.892380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.892380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.813309 (E_RNA)
where:
Base-Base interactions energy: -473.783
where: short stacking energy: -198.377
Base-Backbone interact. energy: 7.079
local terms energy: -215.109839
where:
bonds (distance) C4'-P energy: -47.394
bonds (distance) P-C4' energy: -49.863
flat angles C4'-P-C4' energy: -50.038
flat angles P-C4'-P energy: -34.171
tors. eta vs tors. theta energy: -33.645
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -634.412504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.412504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.264140 (E_RNA)
where:
Base-Base interactions energy: -430.777
where: short stacking energy: -183.928
Base-Backbone interact. energy: -0.777
local terms energy: -203.710655
where:
bonds (distance) C4'-P energy: -47.897
bonds (distance) P-C4' energy: -42.933
flat angles C4'-P-C4' energy: -46.206
flat angles P-C4'-P energy: -31.834
tors. eta vs tors. theta energy: -34.841
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1095.900757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.900757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.012808 (E_RNA)
where:
Base-Base interactions energy: -766.834
where: short stacking energy: -308.517
Base-Backbone interact. energy: -2.042
local terms energy: -331.136523
where:
bonds (distance) C4'-P energy: -65.039
bonds (distance) P-C4' energy: -60.994
flat angles C4'-P-C4' energy: -65.279
flat angles P-C4'-P energy: -53.636
tors. eta vs tors. theta energy: -86.188
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: 2, replica: 5
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1055.572173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.572173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.792082 (E_RNA)
where:
Base-Base interactions energy: -727.156
where: short stacking energy: -309.735
Base-Backbone interact. energy: -1.404
local terms energy: -327.231931
where:
bonds (distance) C4'-P energy: -65.597
bonds (distance) P-C4' energy: -68.637
flat angles C4'-P-C4' energy: -72.231
flat angles P-C4'-P energy: -46.961
tors. eta vs tors. theta energy: -73.806
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1038.368219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.368219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.263349 (E_RNA)
where:
Base-Base interactions energy: -726.229
where: short stacking energy: -290.159
Base-Backbone interact. energy: -0.268
local terms energy: -312.766099
where:
bonds (distance) C4'-P energy: -57.209
bonds (distance) P-C4' energy: -63.303
flat angles C4'-P-C4' energy: -78.174
flat angles P-C4'-P energy: -35.185
tors. eta vs tors. theta energy: -78.895
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: 4, replica: 1
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -963.387834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.387834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.035886 (E_RNA)
where:
Base-Base interactions energy: -659.275
where: short stacking energy: -277.759
Base-Backbone interact. energy: -0.763
local terms energy: -303.998423
where:
bonds (distance) C4'-P energy: -50.542
bonds (distance) P-C4' energy: -68.910
flat angles C4'-P-C4' energy: -66.502
flat angles P-C4'-P energy: -48.226
tors. eta vs tors. theta energy: -69.818
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -842.220336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.220336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.396181 (E_RNA)
where:
Base-Base interactions energy: -573.597
where: short stacking energy: -240.363
Base-Backbone interact. energy: 4.759
local terms energy: -275.558186
where:
bonds (distance) C4'-P energy: -47.828
bonds (distance) P-C4' energy: -62.673
flat angles C4'-P-C4' energy: -62.720
flat angles P-C4'-P energy: -45.995
tors. eta vs tors. theta energy: -56.343
Dist. restrs. and SS energy: 2.176 (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: 3
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -775.951296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.951296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.792293 (E_RNA)
where:
Base-Base interactions energy: -516.391
where: short stacking energy: -213.060
Base-Backbone interact. energy: -1.892
local terms energy: -258.510183
where:
bonds (distance) C4'-P energy: -53.890
bonds (distance) P-C4' energy: -50.898
flat angles C4'-P-C4' energy: -66.565
flat angles P-C4'-P energy: -32.236
tors. eta vs tors. theta energy: -54.920
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -797.402509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.402509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.916911 (E_RNA)
where:
Base-Base interactions energy: -540.920
where: short stacking energy: -222.585
Base-Backbone interact. energy: -0.017
local terms energy: -256.979618
where:
bonds (distance) C4'-P energy: -53.245
bonds (distance) P-C4' energy: -52.702
flat angles C4'-P-C4' energy: -57.307
flat angles P-C4'-P energy: -39.796
tors. eta vs tors. theta energy: -53.930
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -751.925671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.925671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.733731 (E_RNA)
where:
Base-Base interactions energy: -498.553
where: short stacking energy: -209.181
Base-Backbone interact. energy: -1.588
local terms energy: -252.592504
where:
bonds (distance) C4'-P energy: -54.888
bonds (distance) P-C4' energy: -45.048
flat angles C4'-P-C4' energy: -56.400
flat angles P-C4'-P energy: -45.240
tors. eta vs tors. theta energy: -51.016
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -670.334127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.334127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.130332 (E_RNA)
where:
Base-Base interactions energy: -448.942
where: short stacking energy: -194.671
Base-Backbone interact. energy: -0.895
local terms energy: -221.292828
where:
bonds (distance) C4'-P energy: -53.506
bonds (distance) P-C4' energy: -54.875
flat angles C4'-P-C4' energy: -51.758
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -34.998
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -679.444493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.444493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.655331 (E_RNA)
where:
Base-Base interactions energy: -449.631
where: short stacking energy: -188.511
Base-Backbone interact. energy: -0.786
local terms energy: -230.238294
where:
bonds (distance) C4'-P energy: -48.373
bonds (distance) P-C4' energy: -62.726
flat angles C4'-P-C4' energy: -58.188
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -36.470
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1123.960733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.960733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.940954 (E_RNA)
where:
Base-Base interactions energy: -787.700
where: short stacking energy: -316.610
Base-Backbone interact. energy: -0.638
local terms energy: -337.602991
where:
bonds (distance) C4'-P energy: -61.766
bonds (distance) P-C4' energy: -63.795
flat angles C4'-P-C4' energy: -78.090
flat angles P-C4'-P energy: -49.157
tors. eta vs tors. theta energy: -84.795
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1055.446235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.446235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.868099 (E_RNA)
where:
Base-Base interactions energy: -749.831
where: short stacking energy: -321.406
Base-Backbone interact. energy: -0.751
local terms energy: -305.286165
where:
bonds (distance) C4'-P energy: -51.851
bonds (distance) P-C4' energy: -65.878
flat angles C4'-P-C4' energy: -69.940
flat angles P-C4'-P energy: -34.588
tors. eta vs tors. theta energy: -83.030
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1042.313718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.313718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.800243 (E_RNA)
where:
Base-Base interactions energy: -716.633
where: short stacking energy: -293.847
Base-Backbone interact. energy: -1.542
local terms energy: -324.624588
where:
bonds (distance) C4'-P energy: -66.238
bonds (distance) P-C4' energy: -70.182
flat angles C4'-P-C4' energy: -73.390
flat angles P-C4'-P energy: -38.493
tors. eta vs tors. theta energy: -76.321
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -970.088349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.088349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.239569 (E_RNA)
where:
Base-Base interactions energy: -690.630
where: short stacking energy: -289.505
Base-Backbone interact. energy: 0.749
local terms energy: -280.358666
where:
bonds (distance) C4'-P energy: -51.231
bonds (distance) P-C4' energy: -58.201
flat angles C4'-P-C4' energy: -66.940
flat angles P-C4'-P energy: -37.233
tors. eta vs tors. theta energy: -66.754
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -855.398465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.398465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.930028 (E_RNA)
where:
Base-Base interactions energy: -582.734
where: short stacking energy: -259.581
Base-Backbone interact. energy: 0.052
local terms energy: -275.247800
where:
bonds (distance) C4'-P energy: -52.129
bonds (distance) P-C4' energy: -58.291
flat angles C4'-P-C4' energy: -66.978
flat angles P-C4'-P energy: -34.029
tors. eta vs tors. theta energy: -63.821
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -827.382122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.382122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.670759 (E_RNA)
where:
Base-Base interactions energy: -572.060
where: short stacking energy: -226.498
Base-Backbone interact. energy: -0.875
local terms energy: -254.735873
where:
bonds (distance) C4'-P energy: -53.957
bonds (distance) P-C4' energy: -55.579
flat angles C4'-P-C4' energy: -54.399
flat angles P-C4'-P energy: -39.122
tors. eta vs tors. theta energy: -51.679
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -785.650708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.650708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.268588 (E_RNA)
where:
Base-Base interactions energy: -518.280
where: short stacking energy: -239.908
Base-Backbone interact. energy: -1.355
local terms energy: -266.633772
where:
bonds (distance) C4'-P energy: -61.586
bonds (distance) P-C4' energy: -53.016
flat angles C4'-P-C4' energy: -54.659
flat angles P-C4'-P energy: -33.405
tors. eta vs tors. theta energy: -63.967
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -751.566089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.566089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.960349 (E_RNA)
where:
Base-Base interactions energy: -496.771
where: short stacking energy: -205.959
Base-Backbone interact. energy: -0.764
local terms energy: -254.425326
where:
bonds (distance) C4'-P energy: -51.676
bonds (distance) P-C4' energy: -66.900
flat angles C4'-P-C4' energy: -59.221
flat angles P-C4'-P energy: -35.433
tors. eta vs tors. theta energy: -41.196
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -713.158828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.158828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.818045 (E_RNA)
where:
Base-Base interactions energy: -495.655
where: short stacking energy: -209.760
Base-Backbone interact. energy: 4.678
local terms energy: -222.840834
where:
bonds (distance) C4'-P energy: -41.392
bonds (distance) P-C4' energy: -64.609
flat angles C4'-P-C4' energy: -65.597
flat angles P-C4'-P energy: -15.514
tors. eta vs tors. theta energy: -35.728
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -664.538852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.538852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.034955 (E_RNA)
where:
Base-Base interactions energy: -454.273
where: short stacking energy: -179.056
Base-Backbone interact. energy: 2.553
local terms energy: -215.314903
where:
bonds (distance) C4'-P energy: -61.431
bonds (distance) P-C4' energy: -42.844
flat angles C4'-P-C4' energy: -49.077
flat angles P-C4'-P energy: -33.454
tors. eta vs tors. theta energy: -28.509
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1113.889948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.889948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.544071 (E_RNA)
where:
Base-Base interactions energy: -762.852
where: short stacking energy: -298.959
Base-Backbone interact. energy: -2.671
local terms energy: -351.021092
where:
bonds (distance) C4'-P energy: -71.302
bonds (distance) P-C4' energy: -67.016
flat angles C4'-P-C4' energy: -71.861
flat angles P-C4'-P energy: -51.719
tors. eta vs tors. theta energy: -89.122
Dist. restrs. and SS energy: 2.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1057.172324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.172324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.474624 (E_RNA)
where:
Base-Base interactions energy: -749.234
where: short stacking energy: -292.153
Base-Backbone interact. energy: -1.768
local terms energy: -306.471877
where:
bonds (distance) C4'-P energy: -60.786
bonds (distance) P-C4' energy: -61.326
flat angles C4'-P-C4' energy: -68.017
flat angles P-C4'-P energy: -36.635
tors. eta vs tors. theta energy: -79.708
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1047.827725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.827725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.486425 (E_RNA)
where:
Base-Base interactions energy: -737.350
where: short stacking energy: -311.217
Base-Backbone interact. energy: 0.056
local terms energy: -311.191973
where:
bonds (distance) C4'-P energy: -61.213
bonds (distance) P-C4' energy: -61.199
flat angles C4'-P-C4' energy: -68.689
flat angles P-C4'-P energy: -42.127
tors. eta vs tors. theta energy: -77.964
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -973.788897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.788897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.022948 (E_RNA)
where:
Base-Base interactions energy: -684.803
where: short stacking energy: -277.251
Base-Backbone interact. energy: 5.422
local terms energy: -294.641845
where:
bonds (distance) C4'-P energy: -62.179
bonds (distance) P-C4' energy: -55.404
flat angles C4'-P-C4' energy: -57.082
flat angles P-C4'-P energy: -48.385
tors. eta vs tors. theta energy: -71.591
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -890.936759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.936759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.572663 (E_RNA)
where:
Base-Base interactions energy: -599.101
where: short stacking energy: -275.775
Base-Backbone interact. energy: 1.453
local terms energy: -293.923834
where:
bonds (distance) C4'-P energy: -46.109
bonds (distance) P-C4' energy: -60.025
flat angles C4'-P-C4' energy: -68.597
flat angles P-C4'-P energy: -49.339
tors. eta vs tors. theta energy: -69.853
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -827.829131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.829131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.834165 (E_RNA)
where:
Base-Base interactions energy: -557.708
where: short stacking energy: -227.892
Base-Backbone interact. energy: -1.272
local terms energy: -269.853471
where:
bonds (distance) C4'-P energy: -57.245
bonds (distance) P-C4' energy: -56.417
flat angles C4'-P-C4' energy: -66.293
flat angles P-C4'-P energy: -32.616
tors. eta vs tors. theta energy: -57.283
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -853.877913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.877913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.416903 (E_RNA)
where:
Base-Base interactions energy: -601.563
where: short stacking energy: -254.774
Base-Backbone interact. energy: 2.761
local terms energy: -259.615287
where:
bonds (distance) C4'-P energy: -54.845
bonds (distance) P-C4' energy: -59.456
flat angles C4'-P-C4' energy: -55.737
flat angles P-C4'-P energy: -34.682
tors. eta vs tors. theta energy: -54.895
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: 8, replica: 7
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -733.626267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.626267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.071819 (E_RNA)
where:
Base-Base interactions energy: -482.011
where: short stacking energy: -200.059
Base-Backbone interact. energy: -0.789
local terms energy: -251.271655
where:
bonds (distance) C4'-P energy: -56.202
bonds (distance) P-C4' energy: -58.294
flat angles C4'-P-C4' energy: -57.104
flat angles P-C4'-P energy: -39.294
tors. eta vs tors. theta energy: -40.378
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -713.250296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.250296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.654964 (E_RNA)
where:
Base-Base interactions energy: -501.082
where: short stacking energy: -207.007
Base-Backbone interact. energy: 0.588
local terms energy: -213.161238
where:
bonds (distance) C4'-P energy: -53.497
bonds (distance) P-C4' energy: -46.385
flat angles C4'-P-C4' energy: -48.737
flat angles P-C4'-P energy: -29.462
tors. eta vs tors. theta energy: -35.081
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -640.241098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.241098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.822448 (E_RNA)
where:
Base-Base interactions energy: -438.511
where: short stacking energy: -184.004
Base-Backbone interact. energy: -2.384
local terms energy: -199.927251
where:
bonds (distance) C4'-P energy: -41.667
bonds (distance) P-C4' energy: -52.638
flat angles C4'-P-C4' energy: -56.310
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -23.674
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1115.193466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.193466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.995243 (E_RNA)
where:
Base-Base interactions energy: -791.348
where: short stacking energy: -314.053
Base-Backbone interact. energy: -4.314
local terms energy: -321.332648
where:
bonds (distance) C4'-P energy: -61.716
bonds (distance) P-C4' energy: -61.350
flat angles C4'-P-C4' energy: -70.102
flat angles P-C4'-P energy: -47.436
tors. eta vs tors. theta energy: -80.728
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1057.290149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.290149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.466518 (E_RNA)
where:
Base-Base interactions energy: -755.719
where: short stacking energy: -307.014
Base-Backbone interact. energy: -0.596
local terms energy: -301.151480
where:
bonds (distance) C4'-P energy: -62.378
bonds (distance) P-C4' energy: -58.625
flat angles C4'-P-C4' energy: -67.039
flat angles P-C4'-P energy: -38.288
tors. eta vs tors. theta energy: -74.822
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1044.526806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.526806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.873958 (E_RNA)
where:
Base-Base interactions energy: -734.539
where: short stacking energy: -311.490
Base-Backbone interact. energy: 0.273
local terms energy: -310.607937
where:
bonds (distance) C4'-P energy: -53.079
bonds (distance) P-C4' energy: -61.133
flat angles C4'-P-C4' energy: -74.658
flat angles P-C4'-P energy: -41.038
tors. eta vs tors. theta energy: -80.699
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -980.765972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.765972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.265706 (E_RNA)
where:
Base-Base interactions energy: -677.699
where: short stacking energy: -282.609
Base-Backbone interact. energy: -0.732
local terms energy: -302.834928
where:
bonds (distance) C4'-P energy: -58.382
bonds (distance) P-C4' energy: -65.652
flat angles C4'-P-C4' energy: -68.431
flat angles P-C4'-P energy: -37.692
tors. eta vs tors. theta energy: -72.677
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -876.233270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.233270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.518966 (E_RNA)
where:
Base-Base interactions energy: -589.394
where: short stacking energy: -266.885
Base-Backbone interact. energy: -1.549
local terms energy: -285.576000
where:
bonds (distance) C4'-P energy: -51.574
bonds (distance) P-C4' energy: -64.004
flat angles C4'-P-C4' energy: -64.807
flat angles P-C4'-P energy: -43.667
tors. eta vs tors. theta energy: -61.524
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -874.819949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.819949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.471190 (E_RNA)
where:
Base-Base interactions energy: -600.214
where: short stacking energy: -248.554
Base-Backbone interact. energy: -0.455
local terms energy: -274.801400
where:
bonds (distance) C4'-P energy: -50.831
bonds (distance) P-C4' energy: -55.062
flat angles C4'-P-C4' energy: -59.111
flat angles P-C4'-P energy: -48.289
tors. eta vs tors. theta energy: -61.509
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -830.667082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.667082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.668347 (E_RNA)
where:
Base-Base interactions energy: -566.384
where: short stacking energy: -242.699
Base-Backbone interact. energy: -0.586
local terms energy: -264.698251
where:
bonds (distance) C4'-P energy: -56.766
bonds (distance) P-C4' energy: -57.962
flat angles C4'-P-C4' energy: -61.035
flat angles P-C4'-P energy: -43.064
tors. eta vs tors. theta energy: -45.872
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -691.382584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.382584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.787651 (E_RNA)
where:
Base-Base interactions energy: -459.368
where: short stacking energy: -211.028
Base-Backbone interact. energy: -0.622
local terms energy: -232.797902
where:
bonds (distance) C4'-P energy: -54.897
bonds (distance) P-C4' energy: -51.966
flat angles C4'-P-C4' energy: -47.740
flat angles P-C4'-P energy: -32.267
tors. eta vs tors. theta energy: -45.929
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -725.694131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.694131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.028246 (E_RNA)
where:
Base-Base interactions energy: -504.210
where: short stacking energy: -216.235
Base-Backbone interact. energy: -0.042
local terms energy: -221.776764
where:
bonds (distance) C4'-P energy: -50.670
bonds (distance) P-C4' energy: -42.289
flat angles C4'-P-C4' energy: -64.224
flat angles P-C4'-P energy: -27.497
tors. eta vs tors. theta energy: -37.097
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -652.171207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.171207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.761300 (E_RNA)
where:
Base-Base interactions energy: -445.473
where: short stacking energy: -172.950
Base-Backbone interact. energy: 3.113
local terms energy: -211.401217
where:
bonds (distance) C4'-P energy: -55.260
bonds (distance) P-C4' energy: -44.017
flat angles C4'-P-C4' energy: -52.311
flat angles P-C4'-P energy: -41.013
tors. eta vs tors. theta energy: -18.800
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1114.317370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.317370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.003650 (E_RNA)
where:
Base-Base interactions energy: -763.124
where: short stacking energy: -319.737
Base-Backbone interact. energy: -3.581
local terms energy: -350.298522
where:
bonds (distance) C4'-P energy: -73.939
bonds (distance) P-C4' energy: -65.652
flat angles C4'-P-C4' energy: -74.994
flat angles P-C4'-P energy: -52.557
tors. eta vs tors. theta energy: -83.156
Dist. restrs. and SS energy: 2.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1049.851835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.851835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.303171 (E_RNA)
where:
Base-Base interactions energy: -740.124
where: short stacking energy: -310.381
Base-Backbone interact. energy: -2.734
local terms energy: -307.445068
where:
bonds (distance) C4'-P energy: -69.321
bonds (distance) P-C4' energy: -59.374
flat angles C4'-P-C4' energy: -64.476
flat angles P-C4'-P energy: -42.277
tors. eta vs tors. theta energy: -71.997
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1033.616679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.616679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.020371 (E_RNA)
where:
Base-Base interactions energy: -740.112
where: short stacking energy: -306.856
Base-Backbone interact. energy: -0.836
local terms energy: -293.072529
where:
bonds (distance) C4'-P energy: -51.436
bonds (distance) P-C4' energy: -68.352
flat angles C4'-P-C4' energy: -66.214
flat angles P-C4'-P energy: -33.355
tors. eta vs tors. theta energy: -73.715
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1000.351275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.351275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.666146 (E_RNA)
where:
Base-Base interactions energy: -713.956
where: short stacking energy: -309.439
Base-Backbone interact. energy: 0.807
local terms energy: -287.517507
where:
bonds (distance) C4'-P energy: -46.041
bonds (distance) P-C4' energy: -64.599
flat angles C4'-P-C4' energy: -61.203
flat angles P-C4'-P energy: -40.117
tors. eta vs tors. theta energy: -75.558
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -882.991238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.991238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.698179 (E_RNA)
where:
Base-Base interactions energy: -594.332
where: short stacking energy: -269.199
Base-Backbone interact. energy: -0.542
local terms energy: -290.824354
where:
bonds (distance) C4'-P energy: -61.142
bonds (distance) P-C4' energy: -49.833
flat angles C4'-P-C4' energy: -55.029
flat angles P-C4'-P energy: -50.021
tors. eta vs tors. theta energy: -74.800
Dist. restrs. and SS energy: 2.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -846.115676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.115676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.694183 (E_RNA)
where:
Base-Base interactions energy: -588.906
where: short stacking energy: -250.074
Base-Backbone interact. energy: 1.238
local terms energy: -259.026089
where:
bonds (distance) C4'-P energy: -65.470
bonds (distance) P-C4' energy: -49.760
flat angles C4'-P-C4' energy: -58.836
flat angles P-C4'-P energy: -29.915
tors. eta vs tors. theta energy: -55.044
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -786.366148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.366148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.804737 (E_RNA)
where:
Base-Base interactions energy: -512.755
where: short stacking energy: -234.866
Base-Backbone interact. energy: -2.359
local terms energy: -271.690520
where:
bonds (distance) C4'-P energy: -54.454
bonds (distance) P-C4' energy: -59.289
flat angles C4'-P-C4' energy: -63.870
flat angles P-C4'-P energy: -33.507
tors. eta vs tors. theta energy: -60.571
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -724.672556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.672556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.229921 (E_RNA)
where:
Base-Base interactions energy: -476.984
where: short stacking energy: -199.210
Base-Backbone interact. energy: -1.061
local terms energy: -247.184703
where:
bonds (distance) C4'-P energy: -66.160
bonds (distance) P-C4' energy: -60.390
flat angles C4'-P-C4' energy: -60.347
flat angles P-C4'-P energy: -29.406
tors. eta vs tors. theta energy: -30.882
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -733.032468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.032468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.773055 (E_RNA)
where:
Base-Base interactions energy: -509.130
where: short stacking energy: -215.383
Base-Backbone interact. energy: -0.691
local terms energy: -223.952558
where:
bonds (distance) C4'-P energy: -42.865
bonds (distance) P-C4' energy: -53.549
flat angles C4'-P-C4' energy: -55.177
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -657.636808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.636808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.157135 (E_RNA)
where:
Base-Base interactions energy: -459.003
where: short stacking energy: -187.515
Base-Backbone interact. energy: -0.798
local terms energy: -198.355575
where:
bonds (distance) C4'-P energy: -49.966
bonds (distance) P-C4' energy: -52.922
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -32.020
tors. eta vs tors. theta energy: -32.351
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1116.617031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.617031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.490792 (E_RNA)
where:
Base-Base interactions energy: -792.255
where: short stacking energy: -315.688
Base-Backbone interact. energy: -0.280
local terms energy: -327.956539
where:
bonds (distance) C4'-P energy: -63.731
bonds (distance) P-C4' energy: -61.304
flat angles C4'-P-C4' energy: -68.524
flat angles P-C4'-P energy: -43.755
tors. eta vs tors. theta energy: -90.642
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: 5
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1026.481576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.481576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.618483 (E_RNA)
where:
Base-Base interactions energy: -731.448
where: short stacking energy: -316.293
Base-Backbone interact. energy: -2.095
local terms energy: -293.075557
where:
bonds (distance) C4'-P energy: -46.228
bonds (distance) P-C4' energy: -61.574
flat angles C4'-P-C4' energy: -64.689
flat angles P-C4'-P energy: -42.823
tors. eta vs tors. theta energy: -77.762
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -995.756690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.756690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.968574 (E_RNA)
where:
Base-Base interactions energy: -677.676
where: short stacking energy: -295.640
Base-Backbone interact. energy: 1.026
local terms energy: -319.318774
where:
bonds (distance) C4'-P energy: -63.595
bonds (distance) P-C4' energy: -59.156
flat angles C4'-P-C4' energy: -66.204
flat angles P-C4'-P energy: -51.133
tors. eta vs tors. theta energy: -79.230
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -975.472247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.472247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.077251 (E_RNA)
where:
Base-Base interactions energy: -682.204
where: short stacking energy: -270.331
Base-Backbone interact. energy: -1.295
local terms energy: -294.577342
where:
bonds (distance) C4'-P energy: -50.568
bonds (distance) P-C4' energy: -63.174
flat angles C4'-P-C4' energy: -64.031
flat angles P-C4'-P energy: -47.617
tors. eta vs tors. theta energy: -69.187
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -875.066021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.066021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.215368 (E_RNA)
where:
Base-Base interactions energy: -581.606
where: short stacking energy: -257.291
Base-Backbone interact. energy: 3.463
local terms energy: -300.072628
where:
bonds (distance) C4'-P energy: -60.336
bonds (distance) P-C4' energy: -62.025
flat angles C4'-P-C4' energy: -66.640
flat angles P-C4'-P energy: -44.854
tors. eta vs tors. theta energy: -66.217
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -862.966105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.966105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.783283 (E_RNA)
where:
Base-Base interactions energy: -607.686
where: short stacking energy: -244.288
Base-Backbone interact. energy: -0.163
local terms energy: -258.934728
where:
bonds (distance) C4'-P energy: -57.872
bonds (distance) P-C4' energy: -60.952
flat angles C4'-P-C4' energy: -50.508
flat angles P-C4'-P energy: -28.759
tors. eta vs tors. theta energy: -60.843
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: 7, replica: 2
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -789.301778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.301778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.653589 (E_RNA)
where:
Base-Base interactions energy: -536.637
where: short stacking energy: -227.612
Base-Backbone interact. energy: 0.340
local terms energy: -253.356352
where:
bonds (distance) C4'-P energy: -52.029
bonds (distance) P-C4' energy: -58.870
flat angles C4'-P-C4' energy: -53.040
flat angles P-C4'-P energy: -36.180
tors. eta vs tors. theta energy: -53.239
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -716.096481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.096481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.879071 (E_RNA)
where:
Base-Base interactions energy: -495.443
where: short stacking energy: -209.109
Base-Backbone interact. energy: 1.338
local terms energy: -222.773500
where:
bonds (distance) C4'-P energy: -47.883
bonds (distance) P-C4' energy: -52.652
flat angles C4'-P-C4' energy: -45.128
flat angles P-C4'-P energy: -37.029
tors. eta vs tors. theta energy: -40.082
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -708.109158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.109158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.670051 (E_RNA)
where:
Base-Base interactions energy: -478.131
where: short stacking energy: -206.638
Base-Backbone interact. energy: 0.108
local terms energy: -232.646298
where:
bonds (distance) C4'-P energy: -52.625
bonds (distance) P-C4' energy: -55.068
flat angles C4'-P-C4' energy: -60.170
flat angles P-C4'-P energy: -26.504
tors. eta vs tors. theta energy: -38.279
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -663.508349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.508349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.321979 (E_RNA)
where:
Base-Base interactions energy: -454.212
where: short stacking energy: -180.975
Base-Backbone interact. energy: 3.862
local terms energy: -213.972743
where:
bonds (distance) C4'-P energy: -43.922
bonds (distance) P-C4' energy: -48.775
flat angles C4'-P-C4' energy: -54.270
flat angles P-C4'-P energy: -34.331
tors. eta vs tors. theta energy: -32.675
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1127.854330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.854330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.991122 (E_RNA)
where:
Base-Base interactions energy: -783.580
where: short stacking energy: -323.029
Base-Backbone interact. energy: -2.111
local terms energy: -345.300288
where:
bonds (distance) C4'-P energy: -73.895
bonds (distance) P-C4' energy: -58.487
flat angles C4'-P-C4' energy: -79.830
flat angles P-C4'-P energy: -45.807
tors. eta vs tors. theta energy: -87.281
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1038.701617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.701617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.218861 (E_RNA)
where:
Base-Base interactions energy: -722.853
where: short stacking energy: -304.779
Base-Backbone interact. energy: -1.306
local terms energy: -315.060174
where:
bonds (distance) C4'-P energy: -57.711
bonds (distance) P-C4' energy: -70.088
flat angles C4'-P-C4' energy: -62.662
flat angles P-C4'-P energy: -48.615
tors. eta vs tors. theta energy: -75.984
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1003.455034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.455034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.124319 (E_RNA)
where:
Base-Base interactions energy: -685.308
where: short stacking energy: -300.305
Base-Backbone interact. energy: -1.415
local terms energy: -317.401225
where:
bonds (distance) C4'-P energy: -53.911
bonds (distance) P-C4' energy: -68.107
flat angles C4'-P-C4' energy: -72.092
flat angles P-C4'-P energy: -44.882
tors. eta vs tors. theta energy: -78.409
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -972.432942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.432942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.947805 (E_RNA)
where:
Base-Base interactions energy: -680.691
where: short stacking energy: -290.320
Base-Backbone interact. energy: 0.031
local terms energy: -292.287833
where:
bonds (distance) C4'-P energy: -49.480
bonds (distance) P-C4' energy: -63.012
flat angles C4'-P-C4' energy: -66.185
flat angles P-C4'-P energy: -40.630
tors. eta vs tors. theta energy: -72.981
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -932.154019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.154019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.005805 (E_RNA)
where:
Base-Base interactions energy: -657.291
where: short stacking energy: -266.546
Base-Backbone interact. energy: 0.079
local terms energy: -278.794398
where:
bonds (distance) C4'-P energy: -51.692
bonds (distance) P-C4' energy: -48.468
flat angles C4'-P-C4' energy: -76.397
flat angles P-C4'-P energy: -41.667
tors. eta vs tors. theta energy: -60.570
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: 6, replica: 8
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -842.410724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.410724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.583688 (E_RNA)
where:
Base-Base interactions energy: -562.334
where: short stacking energy: -245.801
Base-Backbone interact. energy: -2.004
local terms energy: -281.245170
where:
bonds (distance) C4'-P energy: -55.721
bonds (distance) P-C4' energy: -67.841
flat angles C4'-P-C4' energy: -64.235
flat angles P-C4'-P energy: -35.241
tors. eta vs tors. theta energy: -58.208
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: 7, replica: 2
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -796.872263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.872263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.422141 (E_RNA)
where:
Base-Base interactions energy: -532.290
where: short stacking energy: -245.571
Base-Backbone interact. energy: -1.220
local terms energy: -263.912862
where:
bonds (distance) C4'-P energy: -51.179
bonds (distance) P-C4' energy: -57.093
flat angles C4'-P-C4' energy: -64.827
flat angles P-C4'-P energy: -32.775
tors. eta vs tors. theta energy: -58.039
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -696.001977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.001977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.021819 (E_RNA)
where:
Base-Base interactions energy: -458.138
where: short stacking energy: -217.428
Base-Backbone interact. energy: 2.605
local terms energy: -241.488300
where:
bonds (distance) C4'-P energy: -53.261
bonds (distance) P-C4' energy: -55.805
flat angles C4'-P-C4' energy: -58.167
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -49.136
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -731.875260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.875260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.117573 (E_RNA)
where:
Base-Base interactions energy: -488.505
where: short stacking energy: -211.387
Base-Backbone interact. energy: 1.426
local terms energy: -246.038760
where:
bonds (distance) C4'-P energy: -50.755
bonds (distance) P-C4' energy: -47.627
flat angles C4'-P-C4' energy: -51.413
flat angles P-C4'-P energy: -41.391
tors. eta vs tors. theta energy: -54.853
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -653.731736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.731736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.698514 (E_RNA)
where:
Base-Base interactions energy: -428.465
where: short stacking energy: -179.972
Base-Backbone interact. energy: -1.253
local terms energy: -224.980500
where:
bonds (distance) C4'-P energy: -48.917
bonds (distance) P-C4' energy: -57.735
flat angles C4'-P-C4' energy: -56.850
flat angles P-C4'-P energy: -35.712
tors. eta vs tors. theta energy: -25.766
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1075.039246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.039246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.108030 (E_RNA)
where:
Base-Base interactions energy: -750.931
where: short stacking energy: -300.355
Base-Backbone interact. energy: -2.719
local terms energy: -321.457455
where:
bonds (distance) C4'-P energy: -57.473
bonds (distance) P-C4' energy: -65.184
flat angles C4'-P-C4' energy: -69.460
flat angles P-C4'-P energy: -49.199
tors. eta vs tors. theta energy: -80.142
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1031.149415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.149415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.795278 (E_RNA)
where:
Base-Base interactions energy: -726.631
where: short stacking energy: -298.571
Base-Backbone interact. energy: -2.102
local terms energy: -303.062466
where:
bonds (distance) C4'-P energy: -58.326
bonds (distance) P-C4' energy: -65.421
flat angles C4'-P-C4' energy: -66.478
flat angles P-C4'-P energy: -42.105
tors. eta vs tors. theta energy: -70.732
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1017.692897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.692897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.776764 (E_RNA)
where:
Base-Base interactions energy: -708.045
where: short stacking energy: -294.439
Base-Backbone interact. energy: -1.896
local terms energy: -308.835729
where:
bonds (distance) C4'-P energy: -61.908
bonds (distance) P-C4' energy: -64.956
flat angles C4'-P-C4' energy: -66.099
flat angles P-C4'-P energy: -47.273
tors. eta vs tors. theta energy: -68.600
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -964.643175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.643175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.309596 (E_RNA)
where:
Base-Base interactions energy: -665.140
where: short stacking energy: -285.190
Base-Backbone interact. energy: -1.437
local terms energy: -298.732320
where:
bonds (distance) C4'-P energy: -55.507
bonds (distance) P-C4' energy: -65.079
flat angles C4'-P-C4' energy: -63.381
flat angles P-C4'-P energy: -43.380
tors. eta vs tors. theta energy: -71.385
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -938.187387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.187387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.485360 (E_RNA)
where:
Base-Base interactions energy: -644.612
where: short stacking energy: -271.598
Base-Backbone interact. energy: -2.141
local terms energy: -291.731591
where:
bonds (distance) C4'-P energy: -53.892
bonds (distance) P-C4' energy: -57.952
flat angles C4'-P-C4' energy: -70.019
flat angles P-C4'-P energy: -41.000
tors. eta vs tors. theta energy: -68.869
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -819.975886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.975886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.285423 (E_RNA)
where:
Base-Base interactions energy: -559.586
where: short stacking energy: -224.137
Base-Backbone interact. energy: -0.289
local terms energy: -263.410980
where:
bonds (distance) C4'-P energy: -58.147
bonds (distance) P-C4' energy: -55.074
flat angles C4'-P-C4' energy: -60.172
flat angles P-C4'-P energy: -38.364
tors. eta vs tors. theta energy: -51.654
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -760.451919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.451919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.841602 (E_RNA)
where:
Base-Base interactions energy: -502.668
where: short stacking energy: -197.691
Base-Backbone interact. energy: -0.392
local terms energy: -257.781086
where:
bonds (distance) C4'-P energy: -47.236
bonds (distance) P-C4' energy: -61.165
flat angles C4'-P-C4' energy: -64.997
flat angles P-C4'-P energy: -39.595
tors. eta vs tors. theta energy: -44.788
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -685.651496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.651496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.142018 (E_RNA)
where:
Base-Base interactions energy: -444.576
where: short stacking energy: -181.361
Base-Backbone interact. energy: -1.284
local terms energy: -240.281496
where:
bonds (distance) C4'-P energy: -55.568
bonds (distance) P-C4' energy: -62.298
flat angles C4'-P-C4' energy: -51.109
flat angles P-C4'-P energy: -36.101
tors. eta vs tors. theta energy: -35.206
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -708.950016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.950016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.160705 (E_RNA)
where:
Base-Base interactions energy: -482.851
where: short stacking energy: -197.382
Base-Backbone interact. energy: 0.789
local terms energy: -227.098653
where:
bonds (distance) C4'-P energy: -44.524
bonds (distance) P-C4' energy: -54.107
flat angles C4'-P-C4' energy: -52.557
flat angles P-C4'-P energy: -38.851
tors. eta vs tors. theta energy: -37.060
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -673.413645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.413645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.012337 (E_RNA)
where:
Base-Base interactions energy: -453.219
where: short stacking energy: -186.117
Base-Backbone interact. energy: -0.444
local terms energy: -220.349680
where:
bonds (distance) C4'-P energy: -49.156
bonds (distance) P-C4' energy: -42.723
flat angles C4'-P-C4' energy: -59.767
flat angles P-C4'-P energy: -33.044
tors. eta vs tors. theta energy: -35.660
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1081.736689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.736689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.031952 (E_RNA)
where:
Base-Base interactions energy: -744.201
where: short stacking energy: -310.147
Base-Backbone interact. energy: 0.967
local terms energy: -338.798147
where:
bonds (distance) C4'-P energy: -65.919
bonds (distance) P-C4' energy: -64.639
flat angles C4'-P-C4' energy: -72.080
flat angles P-C4'-P energy: -54.276
tors. eta vs tors. theta energy: -81.883
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1043.067509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.067509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.604111 (E_RNA)
where:
Base-Base interactions energy: -731.762
where: short stacking energy: -302.997
Base-Backbone interact. energy: -1.146
local terms energy: -310.696118
where:
bonds (distance) C4'-P energy: -66.758
bonds (distance) P-C4' energy: -58.050
flat angles C4'-P-C4' energy: -66.178
flat angles P-C4'-P energy: -40.456
tors. eta vs tors. theta energy: -79.255
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1016.462893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.462893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.665979 (E_RNA)
where:
Base-Base interactions energy: -702.607
where: short stacking energy: -273.689
Base-Backbone interact. energy: 0.090
local terms energy: -314.148973
where:
bonds (distance) C4'-P energy: -60.633
bonds (distance) P-C4' energy: -65.933
flat angles C4'-P-C4' energy: -69.327
flat angles P-C4'-P energy: -44.149
tors. eta vs tors. theta energy: -74.107
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -964.600449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.600449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.078894 (E_RNA)
where:
Base-Base interactions energy: -676.109
where: short stacking energy: -275.131
Base-Backbone interact. energy: -0.760
local terms energy: -288.209879
where:
bonds (distance) C4'-P energy: -47.359
bonds (distance) P-C4' energy: -61.694
flat angles C4'-P-C4' energy: -69.299
flat angles P-C4'-P energy: -39.616
tors. eta vs tors. theta energy: -70.242
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -920.774219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.774219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.935458 (E_RNA)
where:
Base-Base interactions energy: -633.425
where: short stacking energy: -267.232
Base-Backbone interact. energy: -1.104
local terms energy: -290.406984
where:
bonds (distance) C4'-P energy: -54.626
bonds (distance) P-C4' energy: -55.152
flat angles C4'-P-C4' energy: -72.253
flat angles P-C4'-P energy: -37.236
tors. eta vs tors. theta energy: -71.140
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: 8
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -808.832570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.832570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.102197 (E_RNA)
where:
Base-Base interactions energy: -536.106
where: short stacking energy: -239.967
Base-Backbone interact. energy: -0.403
local terms energy: -272.593067
where:
bonds (distance) C4'-P energy: -50.869
bonds (distance) P-C4' energy: -61.511
flat angles C4'-P-C4' energy: -62.075
flat angles P-C4'-P energy: -41.541
tors. eta vs tors. theta energy: -56.597
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -743.389488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.389488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.990424 (E_RNA)
where:
Base-Base interactions energy: -489.898
where: short stacking energy: -223.103
Base-Backbone interact. energy: -1.140
local terms energy: -252.952615
where:
bonds (distance) C4'-P energy: -47.659
bonds (distance) P-C4' energy: -58.520
flat angles C4'-P-C4' energy: -55.539
flat angles P-C4'-P energy: -44.685
tors. eta vs tors. theta energy: -46.550
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -691.762849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.762849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.337661 (E_RNA)
where:
Base-Base interactions energy: -453.134
where: short stacking energy: -202.402
Base-Backbone interact. energy: -2.497
local terms energy: -236.706337
where:
bonds (distance) C4'-P energy: -43.029
bonds (distance) P-C4' energy: -54.454
flat angles C4'-P-C4' energy: -64.706
flat angles P-C4'-P energy: -29.421
tors. eta vs tors. theta energy: -45.097
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -708.252205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.252205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.882035 (E_RNA)
where:
Base-Base interactions energy: -487.443
where: short stacking energy: -203.083
Base-Backbone interact. energy: -2.768
local terms energy: -218.670729
where:
bonds (distance) C4'-P energy: -43.151
bonds (distance) P-C4' energy: -55.419
flat angles C4'-P-C4' energy: -50.088
flat angles P-C4'-P energy: -33.545
tors. eta vs tors. theta energy: -36.469
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -668.270963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.270963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.507489 (E_RNA)
where:
Base-Base interactions energy: -447.175
where: short stacking energy: -195.684
Base-Backbone interact. energy: 1.548
local terms energy: -223.880950
where:
bonds (distance) C4'-P energy: -59.959
bonds (distance) P-C4' energy: -50.475
flat angles C4'-P-C4' energy: -51.844
flat angles P-C4'-P energy: -33.740
tors. eta vs tors. theta energy: -27.864
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1090.992714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.992714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.449558 (E_RNA)
where:
Base-Base interactions energy: -785.420
where: short stacking energy: -323.671
Base-Backbone interact. energy: -1.560
local terms energy: -306.469820
where:
bonds (distance) C4'-P energy: -56.117
bonds (distance) P-C4' energy: -61.240
flat angles C4'-P-C4' energy: -65.976
flat angles P-C4'-P energy: -47.129
tors. eta vs tors. theta energy: -76.008
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1044.215449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.215449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.571698 (E_RNA)
where:
Base-Base interactions energy: -749.299
where: short stacking energy: -302.251
Base-Backbone interact. energy: -0.482
local terms energy: -294.790647
where:
bonds (distance) C4'-P energy: -47.398
bonds (distance) P-C4' energy: -59.125
flat angles C4'-P-C4' energy: -69.498
flat angles P-C4'-P energy: -39.097
tors. eta vs tors. theta energy: -79.672
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1008.941669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.941669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.152779 (E_RNA)
where:
Base-Base interactions energy: -707.423
where: short stacking energy: -294.657
Base-Backbone interact. energy: -1.051
local terms energy: -300.678002
where:
bonds (distance) C4'-P energy: -52.900
bonds (distance) P-C4' energy: -63.236
flat angles C4'-P-C4' energy: -74.883
flat angles P-C4'-P energy: -36.387
tors. eta vs tors. theta energy: -73.272
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -968.523065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.523065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.031532 (E_RNA)
where:
Base-Base interactions energy: -682.670
where: short stacking energy: -286.791
Base-Backbone interact. energy: 3.331
local terms energy: -289.692861
where:
bonds (distance) C4'-P energy: -50.606
bonds (distance) P-C4' energy: -62.048
flat angles C4'-P-C4' energy: -70.089
flat angles P-C4'-P energy: -41.260
tors. eta vs tors. theta energy: -65.691
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -845.267870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.267870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.105790 (E_RNA)
where:
Base-Base interactions energy: -562.700
where: short stacking energy: -258.026
Base-Backbone interact. energy: -2.780
local terms energy: -282.625634
where:
bonds (distance) C4'-P energy: -53.952
bonds (distance) P-C4' energy: -58.239
flat angles C4'-P-C4' energy: -67.984
flat angles P-C4'-P energy: -40.371
tors. eta vs tors. theta energy: -62.080
Dist. restrs. and SS energy: 2.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -809.026376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.026376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.161742 (E_RNA)
where:
Base-Base interactions energy: -537.940
where: short stacking energy: -244.413
Base-Backbone interact. energy: -1.581
local terms energy: -270.640892
where:
bonds (distance) C4'-P energy: -47.631
bonds (distance) P-C4' energy: -60.467
flat angles C4'-P-C4' energy: -61.593
flat angles P-C4'-P energy: -41.296
tors. eta vs tors. theta energy: -59.655
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -738.537518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.537518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.576389 (E_RNA)
where:
Base-Base interactions energy: -483.824
where: short stacking energy: -193.020
Base-Backbone interact. energy: -2.357
local terms energy: -256.394844
where:
bonds (distance) C4'-P energy: -55.491
bonds (distance) P-C4' energy: -67.221
flat angles C4'-P-C4' energy: -58.770
flat angles P-C4'-P energy: -32.149
tors. eta vs tors. theta energy: -42.765
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: 8, replica: 4
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -690.332852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.332852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.001821 (E_RNA)
where:
Base-Base interactions energy: -452.927
where: short stacking energy: -189.910
Base-Backbone interact. energy: 2.048
local terms energy: -240.122602
where:
bonds (distance) C4'-P energy: -49.364
bonds (distance) P-C4' energy: -59.668
flat angles C4'-P-C4' energy: -58.325
flat angles P-C4'-P energy: -31.506
tors. eta vs tors. theta energy: -41.259
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -679.683679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.683679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.252687 (E_RNA)
where:
Base-Base interactions energy: -472.604
where: short stacking energy: -207.167
Base-Backbone interact. energy: -0.186
local terms energy: -207.462118
where:
bonds (distance) C4'-P energy: -48.769
bonds (distance) P-C4' energy: -47.829
flat angles C4'-P-C4' energy: -49.746
flat angles P-C4'-P energy: -29.577
tors. eta vs tors. theta energy: -31.540
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -660.098804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.098804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.196528 (E_RNA)
where:
Base-Base interactions energy: -471.212
where: short stacking energy: -193.218
Base-Backbone interact. energy: 1.007
local terms energy: -189.991229
where:
bonds (distance) C4'-P energy: -36.620
bonds (distance) P-C4' energy: -47.663
flat angles C4'-P-C4' energy: -39.362
flat angles P-C4'-P energy: -27.839
tors. eta vs tors. theta energy: -38.508
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1066.857102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.857102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.848780 (E_RNA)
where:
Base-Base interactions energy: -770.026
where: short stacking energy: -310.700
Base-Backbone interact. energy: -0.807
local terms energy: -297.015902
where:
bonds (distance) C4'-P energy: -48.460
bonds (distance) P-C4' energy: -60.566
flat angles C4'-P-C4' energy: -69.006
flat angles P-C4'-P energy: -37.607
tors. eta vs tors. theta energy: -81.377
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1060.794566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.794566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.109038 (E_RNA)
where:
Base-Base interactions energy: -738.301
where: short stacking energy: -306.563
Base-Backbone interact. energy: -2.469
local terms energy: -323.339675
where:
bonds (distance) C4'-P energy: -64.919
bonds (distance) P-C4' energy: -65.909
flat angles C4'-P-C4' energy: -69.218
flat angles P-C4'-P energy: -43.638
tors. eta vs tors. theta energy: -79.656
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1022.556074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.556074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.926870 (E_RNA)
where:
Base-Base interactions energy: -700.778
where: short stacking energy: -286.888
Base-Backbone interact. energy: -1.175
local terms energy: -320.972988
where:
bonds (distance) C4'-P energy: -65.167
bonds (distance) P-C4' energy: -73.054
flat angles C4'-P-C4' energy: -65.917
flat angles P-C4'-P energy: -38.653
tors. eta vs tors. theta energy: -78.182
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1003.326226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.326226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.533475 (E_RNA)
where:
Base-Base interactions energy: -705.032
where: short stacking energy: -299.909
Base-Backbone interact. energy: -1.807
local terms energy: -296.694143
where:
bonds (distance) C4'-P energy: -50.540
bonds (distance) P-C4' energy: -57.152
flat angles C4'-P-C4' energy: -66.552
flat angles P-C4'-P energy: -42.136
tors. eta vs tors. theta energy: -80.314
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -832.517183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.517183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.280787 (E_RNA)
where:
Base-Base interactions energy: -581.827
where: short stacking energy: -261.038
Base-Backbone interact. energy: 0.203
local terms energy: -251.656567
where:
bonds (distance) C4'-P energy: -54.217
bonds (distance) P-C4' energy: -47.944
flat angles C4'-P-C4' energy: -60.899
flat angles P-C4'-P energy: -36.634
tors. eta vs tors. theta energy: -51.962
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -838.612718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.612718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.780753 (E_RNA)
where:
Base-Base interactions energy: -552.740
where: short stacking energy: -251.744
Base-Backbone interact. energy: -0.651
local terms energy: -288.389569
where:
bonds (distance) C4'-P energy: -55.367
bonds (distance) P-C4' energy: -66.990
flat angles C4'-P-C4' energy: -61.590
flat angles P-C4'-P energy: -43.908
tors. eta vs tors. theta energy: -60.534
Dist. restrs. and SS energy: 3.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -702.190199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.190199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.354810 (E_RNA)
where:
Base-Base interactions energy: -459.513
where: short stacking energy: -200.802
Base-Backbone interact. energy: 0.353
local terms energy: -244.194806
where:
bonds (distance) C4'-P energy: -56.668
bonds (distance) P-C4' energy: -62.382
flat angles C4'-P-C4' energy: -58.116
flat angles P-C4'-P energy: -38.438
tors. eta vs tors. theta energy: -28.591
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -752.810710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.810710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.024955 (E_RNA)
where:
Base-Base interactions energy: -523.962
where: short stacking energy: -225.823
Base-Backbone interact. energy: 5.105
local terms energy: -238.167117
where:
bonds (distance) C4'-P energy: -51.218
bonds (distance) P-C4' energy: -47.640
flat angles C4'-P-C4' energy: -62.111
flat angles P-C4'-P energy: -36.287
tors. eta vs tors. theta energy: -40.912
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: 9, replica: 10
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -686.619256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.619256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.914166 (E_RNA)
where:
Base-Base interactions energy: -452.028
where: short stacking energy: -194.076
Base-Backbone interact. energy: -0.012
local terms energy: -235.874048
where:
bonds (distance) C4'-P energy: -54.212
bonds (distance) P-C4' energy: -55.665
flat angles C4'-P-C4' energy: -53.853
flat angles P-C4'-P energy: -37.452
tors. eta vs tors. theta energy: -34.693
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -651.426110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.426110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.076147 (E_RNA)
where:
Base-Base interactions energy: -437.971
where: short stacking energy: -176.598
Base-Backbone interact. energy: -1.804
local terms energy: -212.301068
where:
bonds (distance) C4'-P energy: -49.943
bonds (distance) P-C4' energy: -44.794
flat angles C4'-P-C4' energy: -56.538
flat angles P-C4'-P energy: -29.302
tors. eta vs tors. theta energy: -31.725
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1082.034692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.034692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.409691 (E_RNA)
where:
Base-Base interactions energy: -752.418
where: short stacking energy: -310.671
Base-Backbone interact. energy: -0.498
local terms energy: -329.493530
where:
bonds (distance) C4'-P energy: -54.265
bonds (distance) P-C4' energy: -73.187
flat angles C4'-P-C4' energy: -69.879
flat angles P-C4'-P energy: -45.583
tors. eta vs tors. theta energy: -86.579
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1045.586947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.586947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.154279 (E_RNA)
where:
Base-Base interactions energy: -747.869
where: short stacking energy: -305.252
Base-Backbone interact. energy: -0.677
local terms energy: -300.607996
where:
bonds (distance) C4'-P energy: -68.828
bonds (distance) P-C4' energy: -56.917
flat angles C4'-P-C4' energy: -69.159
flat angles P-C4'-P energy: -25.984
tors. eta vs tors. theta energy: -79.720
Dist. restrs. and SS energy: 3.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1044.961357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.961357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.604259 (E_RNA)
where:
Base-Base interactions energy: -735.282
where: short stacking energy: -315.313
Base-Backbone interact. energy: 4.337
local terms energy: -316.658766
where:
bonds (distance) C4'-P energy: -62.777
bonds (distance) P-C4' energy: -58.606
flat angles C4'-P-C4' energy: -68.006
flat angles P-C4'-P energy: -41.741
tors. eta vs tors. theta energy: -85.528
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -996.133896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.133896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.556459 (E_RNA)
where:
Base-Base interactions energy: -705.654
where: short stacking energy: -292.272
Base-Backbone interact. energy: -2.126
local terms energy: -288.777033
where:
bonds (distance) C4'-P energy: -50.117
bonds (distance) P-C4' energy: -50.978
flat angles C4'-P-C4' energy: -66.434
flat angles P-C4'-P energy: -44.759
tors. eta vs tors. theta energy: -76.489
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -884.938128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.938128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.433733 (E_RNA)
where:
Base-Base interactions energy: -594.905
where: short stacking energy: -260.497
Base-Backbone interact. energy: 0.383
local terms energy: -290.911786
where:
bonds (distance) C4'-P energy: -62.773
bonds (distance) P-C4' energy: -62.340
flat angles C4'-P-C4' energy: -63.636
flat angles P-C4'-P energy: -40.164
tors. eta vs tors. theta energy: -62.000
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: 6, replica: 3
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -821.125864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.125864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.487755 (E_RNA)
where:
Base-Base interactions energy: -553.394
where: short stacking energy: -237.903
Base-Backbone interact. energy: 0.781
local terms energy: -268.874592
where:
bonds (distance) C4'-P energy: -52.017
bonds (distance) P-C4' energy: -58.931
flat angles C4'-P-C4' energy: -66.275
flat angles P-C4'-P energy: -36.491
tors. eta vs tors. theta energy: -55.160
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -728.417356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.417356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.094358 (E_RNA)
where:
Base-Base interactions energy: -486.074
where: short stacking energy: -209.808
Base-Backbone interact. energy: 2.015
local terms energy: -245.035618
where:
bonds (distance) C4'-P energy: -48.682
bonds (distance) P-C4' energy: -56.296
flat angles C4'-P-C4' energy: -51.424
flat angles P-C4'-P energy: -36.268
tors. eta vs tors. theta energy: -52.366
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -720.613811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.613811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.339930 (E_RNA)
where:
Base-Base interactions energy: -481.237
where: short stacking energy: -209.360
Base-Backbone interact. energy: -1.601
local terms energy: -238.501987
where:
bonds (distance) C4'-P energy: -56.428
bonds (distance) P-C4' energy: -63.548
flat angles C4'-P-C4' energy: -47.374
flat angles P-C4'-P energy: -29.219
tors. eta vs tors. theta energy: -41.932
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -667.258405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.258405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.413089 (E_RNA)
where:
Base-Base interactions energy: -432.778
where: short stacking energy: -200.684
Base-Backbone interact. energy: -1.244
local terms energy: -234.390614
where:
bonds (distance) C4'-P energy: -56.973
bonds (distance) P-C4' energy: -55.423
flat angles C4'-P-C4' energy: -63.161
flat angles P-C4'-P energy: -28.417
tors. eta vs tors. theta energy: -30.417
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -699.440850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.440850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.900847 (E_RNA)
where:
Base-Base interactions energy: -463.483
where: short stacking energy: -193.174
Base-Backbone interact. energy: 0.759
local terms energy: -237.176033
where:
bonds (distance) C4'-P energy: -46.242
bonds (distance) P-C4' energy: -64.668
flat angles C4'-P-C4' energy: -51.392
flat angles P-C4'-P energy: -43.439
tors. eta vs tors. theta energy: -31.435
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1079.249019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.249019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.658161 (E_RNA)
where:
Base-Base interactions energy: -754.478
where: short stacking energy: -312.920
Base-Backbone interact. energy: -1.369
local terms energy: -323.812054
where:
bonds (distance) C4'-P energy: -57.281
bonds (distance) P-C4' energy: -69.416
flat angles C4'-P-C4' energy: -71.957
flat angles P-C4'-P energy: -41.838
tors. eta vs tors. theta energy: -83.320
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1063.363374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.363374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.315514 (E_RNA)
where:
Base-Base interactions energy: -763.095
where: short stacking energy: -319.593
Base-Backbone interact. energy: -1.655
local terms energy: -301.566467
where:
bonds (distance) C4'-P energy: -59.522
bonds (distance) P-C4' energy: -62.353
flat angles C4'-P-C4' energy: -60.169
flat angles P-C4'-P energy: -37.813
tors. eta vs tors. theta energy: -81.710
Dist. restrs. and SS energy: 2.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1003.179086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.179086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.475718 (E_RNA)
where:
Base-Base interactions energy: -694.932
where: short stacking energy: -295.048
Base-Backbone interact. energy: 0.152
local terms energy: -308.695705
where:
bonds (distance) C4'-P energy: -71.923
bonds (distance) P-C4' energy: -64.812
flat angles C4'-P-C4' energy: -72.482
flat angles P-C4'-P energy: -36.866
tors. eta vs tors. theta energy: -62.612
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -980.236754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.236754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.762267 (E_RNA)
where:
Base-Base interactions energy: -689.321
where: short stacking energy: -291.175
Base-Backbone interact. energy: -1.032
local terms energy: -293.409132
where:
bonds (distance) C4'-P energy: -46.336
bonds (distance) P-C4' energy: -59.596
flat angles C4'-P-C4' energy: -70.070
flat angles P-C4'-P energy: -43.762
tors. eta vs tors. theta energy: -73.645
Dist. restrs. and SS energy: 3.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -879.631964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.631964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.720453 (E_RNA)
where:
Base-Base interactions energy: -613.300
where: short stacking energy: -252.398
Base-Backbone interact. energy: 0.076
local terms energy: -266.496004
where:
bonds (distance) C4'-P energy: -38.094
bonds (distance) P-C4' energy: -62.159
flat angles C4'-P-C4' energy: -58.466
flat angles P-C4'-P energy: -45.719
tors. eta vs tors. theta energy: -62.059
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -826.868157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.868157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.398695 (E_RNA)
where:
Base-Base interactions energy: -552.359
where: short stacking energy: -236.677
Base-Backbone interact. energy: -1.767
local terms energy: -273.273099
where:
bonds (distance) C4'-P energy: -53.629
bonds (distance) P-C4' energy: -60.793
flat angles C4'-P-C4' energy: -61.118
flat angles P-C4'-P energy: -42.381
tors. eta vs tors. theta energy: -55.353
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -753.152036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.152036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.892847 (E_RNA)
where:
Base-Base interactions energy: -507.676
where: short stacking energy: -227.264
Base-Backbone interact. energy: 0.673
local terms energy: -249.889990
where:
bonds (distance) C4'-P energy: -55.461
bonds (distance) P-C4' energy: -42.262
flat angles C4'-P-C4' energy: -67.373
flat angles P-C4'-P energy: -39.715
tors. eta vs tors. theta energy: -45.080
Dist. restrs. and SS energy: 3.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -753.946825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.946825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.409257 (E_RNA)
where:
Base-Base interactions energy: -522.969
where: short stacking energy: -231.859
Base-Backbone interact. energy: 2.301
local terms energy: -233.740638
where:
bonds (distance) C4'-P energy: -52.295
bonds (distance) P-C4' energy: -54.960
flat angles C4'-P-C4' energy: -54.548
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -45.755
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -680.677784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.677784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.412770 (E_RNA)
where:
Base-Base interactions energy: -450.382
where: short stacking energy: -200.119
Base-Backbone interact. energy: 2.322
local terms energy: -233.351920
where:
bonds (distance) C4'-P energy: -52.297
bonds (distance) P-C4' energy: -54.027
flat angles C4'-P-C4' energy: -61.613
flat angles P-C4'-P energy: -30.442
tors. eta vs tors. theta energy: -34.973
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -639.608055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.608055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.900230 (E_RNA)
where:
Base-Base interactions energy: -423.018
where: short stacking energy: -178.675
Base-Backbone interact. energy: -0.751
local terms energy: -223.130767
where:
bonds (distance) C4'-P energy: -59.251
bonds (distance) P-C4' energy: -56.367
flat angles C4'-P-C4' energy: -51.894
flat angles P-C4'-P energy: -26.940
tors. eta vs tors. theta energy: -28.679
Dist. restrs. and SS energy: 7.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1092.835639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.835639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.212153 (E_RNA)
where:
Base-Base interactions energy: -769.759
where: short stacking energy: -322.730
Base-Backbone interact. energy: -1.031
local terms energy: -322.421781
where:
bonds (distance) C4'-P energy: -63.273
bonds (distance) P-C4' energy: -72.879
flat angles C4'-P-C4' energy: -62.420
flat angles P-C4'-P energy: -42.671
tors. eta vs tors. theta energy: -81.180
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1050.748409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.748409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.337439 (E_RNA)
where:
Base-Base interactions energy: -735.914
where: short stacking energy: -296.557
Base-Backbone interact. energy: -1.738
local terms energy: -313.685862
where:
bonds (distance) C4'-P energy: -49.806
bonds (distance) P-C4' energy: -63.527
flat angles C4'-P-C4' energy: -74.995
flat angles P-C4'-P energy: -46.639
tors. eta vs tors. theta energy: -78.719
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1011.517580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.517580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.172411 (E_RNA)
where:
Base-Base interactions energy: -708.355
where: short stacking energy: -308.266
Base-Backbone interact. energy: -1.348
local terms energy: -302.469753
where:
bonds (distance) C4'-P energy: -57.306
bonds (distance) P-C4' energy: -53.660
flat angles C4'-P-C4' energy: -71.936
flat angles P-C4'-P energy: -42.954
tors. eta vs tors. theta energy: -76.615
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -973.875759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.875759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.783283 (E_RNA)
where:
Base-Base interactions energy: -693.259
where: short stacking energy: -269.952
Base-Backbone interact. energy: -0.777
local terms energy: -282.746339
where:
bonds (distance) C4'-P energy: -51.645
bonds (distance) P-C4' energy: -50.194
flat angles C4'-P-C4' energy: -68.426
flat angles P-C4'-P energy: -42.169
tors. eta vs tors. theta energy: -70.314
Dist. restrs. and SS energy: 2.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -871.096561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.096561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.445959 (E_RNA)
where:
Base-Base interactions energy: -599.222
where: short stacking energy: -236.810
Base-Backbone interact. energy: -1.774
local terms energy: -270.450355
where:
bonds (distance) C4'-P energy: -51.760
bonds (distance) P-C4' energy: -51.043
flat angles C4'-P-C4' energy: -66.881
flat angles P-C4'-P energy: -44.803
tors. eta vs tors. theta energy: -55.963
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -829.171190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.171190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.926029 (E_RNA)
where:
Base-Base interactions energy: -564.066
where: short stacking energy: -255.679
Base-Backbone interact. energy: -0.843
local terms energy: -265.017206
where:
bonds (distance) C4'-P energy: -52.055
bonds (distance) P-C4' energy: -52.513
flat angles C4'-P-C4' energy: -57.612
flat angles P-C4'-P energy: -35.989
tors. eta vs tors. theta energy: -66.848
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -740.725776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.725776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.161222 (E_RNA)
where:
Base-Base interactions energy: -495.241
where: short stacking energy: -212.465
Base-Backbone interact. energy: 0.746
local terms energy: -246.666506
where:
bonds (distance) C4'-P energy: -44.144
bonds (distance) P-C4' energy: -67.283
flat angles C4'-P-C4' energy: -61.082
flat angles P-C4'-P energy: -37.997
tors. eta vs tors. theta energy: -36.161
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -713.143847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.143847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.725860 (E_RNA)
where:
Base-Base interactions energy: -494.754
where: short stacking energy: -233.942
Base-Backbone interact. energy: -1.340
local terms energy: -217.631445
where:
bonds (distance) C4'-P energy: -43.436
bonds (distance) P-C4' energy: -47.072
flat angles C4'-P-C4' energy: -39.516
flat angles P-C4'-P energy: -35.485
tors. eta vs tors. theta energy: -52.123
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -708.769308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.769308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.553697 (E_RNA)
where:
Base-Base interactions energy: -474.904
where: short stacking energy: -220.090
Base-Backbone interact. energy: -0.046
local terms energy: -234.602951
where:
bonds (distance) C4'-P energy: -47.414
bonds (distance) P-C4' energy: -54.303
flat angles C4'-P-C4' energy: -60.409
flat angles P-C4'-P energy: -29.743
tors. eta vs tors. theta energy: -42.734
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -642.609401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.609401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.021719 (E_RNA)
where:
Base-Base interactions energy: -427.689
where: short stacking energy: -162.394
Base-Backbone interact. energy: 0.503
local terms energy: -215.834895
where:
bonds (distance) C4'-P energy: -49.437
bonds (distance) P-C4' energy: -55.882
flat angles C4'-P-C4' energy: -44.551
flat angles P-C4'-P energy: -32.003
tors. eta vs tors. theta energy: -33.963
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1058.679202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.679202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.738314 (E_RNA)
where:
Base-Base interactions energy: -736.845
where: short stacking energy: -304.785
Base-Backbone interact. energy: -1.125
local terms energy: -320.768835
where:
bonds (distance) C4'-P energy: -62.090
bonds (distance) P-C4' energy: -61.382
flat angles C4'-P-C4' energy: -70.489
flat angles P-C4'-P energy: -49.023
tors. eta vs tors. theta energy: -77.785
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1025.408138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.408138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.512482 (E_RNA)
where:
Base-Base interactions energy: -715.370
where: short stacking energy: -297.053
Base-Backbone interact. energy: -1.090
local terms energy: -309.053260
where:
bonds (distance) C4'-P energy: -63.240
bonds (distance) P-C4' energy: -60.255
flat angles C4'-P-C4' energy: -65.608
flat angles P-C4'-P energy: -40.800
tors. eta vs tors. theta energy: -79.150
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -998.415275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.415275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.785299 (E_RNA)
where:
Base-Base interactions energy: -685.607
where: short stacking energy: -294.244
Base-Backbone interact. energy: -1.366
local terms energy: -313.812516
where:
bonds (distance) C4'-P energy: -62.874
bonds (distance) P-C4' energy: -60.105
flat angles C4'-P-C4' energy: -66.912
flat angles P-C4'-P energy: -45.881
tors. eta vs tors. theta energy: -78.040
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -996.807774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.807774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.191911 (E_RNA)
where:
Base-Base interactions energy: -702.987
where: short stacking energy: -296.615
Base-Backbone interact. energy: -1.242
local terms energy: -292.962310
where:
bonds (distance) C4'-P energy: -56.793
bonds (distance) P-C4' energy: -52.936
flat angles C4'-P-C4' energy: -63.480
flat angles P-C4'-P energy: -48.929
tors. eta vs tors. theta energy: -70.824
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -857.026939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.026939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.339036 (E_RNA)
where:
Base-Base interactions energy: -593.579
where: short stacking energy: -250.993
Base-Backbone interact. energy: 1.883
local terms energy: -265.643121
where:
bonds (distance) C4'-P energy: -55.528
bonds (distance) P-C4' energy: -65.789
flat angles C4'-P-C4' energy: -50.111
flat angles P-C4'-P energy: -38.517
tors. eta vs tors. theta energy: -55.698
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -821.430830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.430830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.052106 (E_RNA)
where:
Base-Base interactions energy: -544.556
where: short stacking energy: -237.241
Base-Backbone interact. energy: 0.952
local terms energy: -278.448268
where:
bonds (distance) C4'-P energy: -52.917
bonds (distance) P-C4' energy: -63.883
flat angles C4'-P-C4' energy: -62.701
flat angles P-C4'-P energy: -44.247
tors. eta vs tors. theta energy: -54.700
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -723.327376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.327376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.853206 (E_RNA)
where:
Base-Base interactions energy: -485.387
where: short stacking energy: -217.260
Base-Backbone interact. energy: 0.184
local terms energy: -238.650530
where:
bonds (distance) C4'-P energy: -47.751
bonds (distance) P-C4' energy: -53.050
flat angles C4'-P-C4' energy: -55.487
flat angles P-C4'-P energy: -37.484
tors. eta vs tors. theta energy: -44.878
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -702.982337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.982337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.532838 (E_RNA)
where:
Base-Base interactions energy: -459.967
where: short stacking energy: -197.220
Base-Backbone interact. energy: 0.877
local terms energy: -244.443247
where:
bonds (distance) C4'-P energy: -55.765
bonds (distance) P-C4' energy: -64.262
flat angles C4'-P-C4' energy: -49.954
flat angles P-C4'-P energy: -38.842
tors. eta vs tors. theta energy: -35.620
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -708.599809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.599809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.951018 (E_RNA)
where:
Base-Base interactions energy: -472.395
where: short stacking energy: -200.908
Base-Backbone interact. energy: -0.871
local terms energy: -235.684999
where:
bonds (distance) C4'-P energy: -54.927
bonds (distance) P-C4' energy: -64.085
flat angles C4'-P-C4' energy: -52.976
flat angles P-C4'-P energy: -27.303
tors. eta vs tors. theta energy: -36.394
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -676.674731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.674731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.719752 (E_RNA)
where:
Base-Base interactions energy: -468.278
where: short stacking energy: -199.086
Base-Backbone interact. energy: 6.368
local terms energy: -218.810297
where:
bonds (distance) C4'-P energy: -42.810
bonds (distance) P-C4' energy: -49.421
flat angles C4'-P-C4' energy: -58.445
flat angles P-C4'-P energy: -27.343
tors. eta vs tors. theta energy: -40.791
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: 1, replica: 1
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1075.916921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.916921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.262939 (E_RNA)
where:
Base-Base interactions energy: -743.549
where: short stacking energy: -316.251
Base-Backbone interact. energy: -2.918
local terms energy: -329.796124
where:
bonds (distance) C4'-P energy: -65.510
bonds (distance) P-C4' energy: -57.845
flat angles C4'-P-C4' energy: -71.670
flat angles P-C4'-P energy: -51.489
tors. eta vs tors. theta energy: -83.281
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1030.478258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.478258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.844033 (E_RNA)
where:
Base-Base interactions energy: -707.457
where: short stacking energy: -278.943
Base-Backbone interact. energy: 0.069
local terms energy: -326.455842
where:
bonds (distance) C4'-P energy: -66.159
bonds (distance) P-C4' energy: -65.181
flat angles C4'-P-C4' energy: -72.249
flat angles P-C4'-P energy: -50.373
tors. eta vs tors. theta energy: -72.493
Dist. restrs. and SS energy: 3.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1028.773790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.773790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.118053 (E_RNA)
where:
Base-Base interactions energy: -721.292
where: short stacking energy: -300.290
Base-Backbone interact. energy: -1.553
local terms energy: -306.273192
where:
bonds (distance) C4'-P energy: -54.566
bonds (distance) P-C4' energy: -62.298
flat angles C4'-P-C4' energy: -73.824
flat angles P-C4'-P energy: -33.482
tors. eta vs tors. theta energy: -82.103
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -986.144544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.144544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.656233 (E_RNA)
where:
Base-Base interactions energy: -695.410
where: short stacking energy: -293.612
Base-Backbone interact. energy: 0.522
local terms energy: -291.768616
where:
bonds (distance) C4'-P energy: -55.947
bonds (distance) P-C4' energy: -54.375
flat angles C4'-P-C4' energy: -65.383
flat angles P-C4'-P energy: -38.692
tors. eta vs tors. theta energy: -77.373
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -895.582607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.582607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.986130 (E_RNA)
where:
Base-Base interactions energy: -602.913
where: short stacking energy: -262.693
Base-Backbone interact. energy: -2.216
local terms energy: -290.857641
where:
bonds (distance) C4'-P energy: -52.186
bonds (distance) P-C4' energy: -65.228
flat angles C4'-P-C4' energy: -59.636
flat angles P-C4'-P energy: -44.462
tors. eta vs tors. theta energy: -69.346
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -815.072803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.072803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.279038 (E_RNA)
where:
Base-Base interactions energy: -564.731
where: short stacking energy: -247.948
Base-Backbone interact. energy: -1.175
local terms energy: -249.373310
where:
bonds (distance) C4'-P energy: -51.759
bonds (distance) P-C4' energy: -62.957
flat angles C4'-P-C4' energy: -54.996
flat angles P-C4'-P energy: -34.661
tors. eta vs tors. theta energy: -45.000
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -719.753106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.753106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.010723 (E_RNA)
where:
Base-Base interactions energy: -481.201
where: short stacking energy: -215.360
Base-Backbone interact. energy: 2.474
local terms energy: -241.283891
where:
bonds (distance) C4'-P energy: -46.589
bonds (distance) P-C4' energy: -67.261
flat angles C4'-P-C4' energy: -55.786
flat angles P-C4'-P energy: -27.786
tors. eta vs tors. theta energy: -43.862
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -709.219093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.219093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.893576 (E_RNA)
where:
Base-Base interactions energy: -460.442
where: short stacking energy: -208.724
Base-Backbone interact. energy: -1.840
local terms energy: -247.611366
where:
bonds (distance) C4'-P energy: -56.074
bonds (distance) P-C4' energy: -51.956
flat angles C4'-P-C4' energy: -55.330
flat angles P-C4'-P energy: -35.839
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -676.614523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.614523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.575745 (E_RNA)
where:
Base-Base interactions energy: -461.697
where: short stacking energy: -188.776
Base-Backbone interact. energy: 0.088
local terms energy: -215.966748
where:
bonds (distance) C4'-P energy: -51.137
bonds (distance) P-C4' energy: -41.385
flat angles C4'-P-C4' energy: -50.848
flat angles P-C4'-P energy: -36.160
tors. eta vs tors. theta energy: -36.436
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -664.481720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.481720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.787484 (E_RNA)
where:
Base-Base interactions energy: -449.095
where: short stacking energy: -196.074
Base-Backbone interact. energy: 3.458
local terms energy: -220.150112
where:
bonds (distance) C4'-P energy: -50.582
bonds (distance) P-C4' energy: -63.160
flat angles C4'-P-C4' energy: -44.311
flat angles P-C4'-P energy: -31.304
tors. eta vs tors. theta energy: -30.793
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1066.694775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.694775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.977144 (E_RNA)
where:
Base-Base interactions energy: -751.784
where: short stacking energy: -300.507
Base-Backbone interact. energy: -2.281
local terms energy: -315.912632
where:
bonds (distance) C4'-P energy: -58.406
bonds (distance) P-C4' energy: -68.345
flat angles C4'-P-C4' energy: -64.225
flat angles P-C4'-P energy: -48.420
tors. eta vs tors. theta energy: -76.518
Dist. restrs. and SS energy: 3.282 (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: 1
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1057.418057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.418057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.523379 (E_RNA)
where:
Base-Base interactions energy: -744.262
where: short stacking energy: -297.331
Base-Backbone interact. energy: -1.775
local terms energy: -311.486102
where:
bonds (distance) C4'-P energy: -63.825
bonds (distance) P-C4' energy: -69.046
flat angles C4'-P-C4' energy: -64.953
flat angles P-C4'-P energy: -34.001
tors. eta vs tors. theta energy: -79.660
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1014.935675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.935675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.718572 (E_RNA)
where:
Base-Base interactions energy: -704.165
where: short stacking energy: -287.486
Base-Backbone interact. energy: -0.527
local terms energy: -311.026080
where:
bonds (distance) C4'-P energy: -60.827
bonds (distance) P-C4' energy: -64.664
flat angles C4'-P-C4' energy: -71.789
flat angles P-C4'-P energy: -39.800
tors. eta vs tors. theta energy: -73.946
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -948.673505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.673505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.816743 (E_RNA)
where:
Base-Base interactions energy: -663.685
where: short stacking energy: -272.017
Base-Backbone interact. energy: -1.165
local terms energy: -283.966628
where:
bonds (distance) C4'-P energy: -55.952
bonds (distance) P-C4' energy: -61.228
flat angles C4'-P-C4' energy: -75.655
flat angles P-C4'-P energy: -37.243
tors. eta vs tors. theta energy: -53.889
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -884.023535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.023535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.616128 (E_RNA)
where:
Base-Base interactions energy: -616.128
where: short stacking energy: -263.367
Base-Backbone interact. energy: 1.595
local terms energy: -270.083530
where:
bonds (distance) C4'-P energy: -40.132
bonds (distance) P-C4' energy: -61.743
flat angles C4'-P-C4' energy: -62.536
flat angles P-C4'-P energy: -43.679
tors. eta vs tors. theta energy: -61.994
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -834.388258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.388258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.581748 (E_RNA)
where:
Base-Base interactions energy: -560.417
where: short stacking energy: -247.186
Base-Backbone interact. energy: -1.262
local terms energy: -272.902697
where:
bonds (distance) C4'-P energy: -53.680
bonds (distance) P-C4' energy: -63.602
flat angles C4'-P-C4' energy: -58.907
flat angles P-C4'-P energy: -39.783
tors. eta vs tors. theta energy: -56.931
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -738.712743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.712743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.242799 (E_RNA)
where:
Base-Base interactions energy: -499.579
where: short stacking energy: -211.291
Base-Backbone interact. energy: -2.989
local terms energy: -236.674689
where:
bonds (distance) C4'-P energy: -51.403
bonds (distance) P-C4' energy: -51.297
flat angles C4'-P-C4' energy: -59.065
flat angles P-C4'-P energy: -25.802
tors. eta vs tors. theta energy: -49.108
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -699.205279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.205279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.507068 (E_RNA)
where:
Base-Base interactions energy: -462.796
where: short stacking energy: -194.056
Base-Backbone interact. energy: -1.644
local terms energy: -235.067306
where:
bonds (distance) C4'-P energy: -45.619
bonds (distance) P-C4' energy: -66.547
flat angles C4'-P-C4' energy: -54.604
flat angles P-C4'-P energy: -36.127
tors. eta vs tors. theta energy: -32.171
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -679.219928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.219928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.983934 (E_RNA)
where:
Base-Base interactions energy: -455.562
where: short stacking energy: -185.915
Base-Backbone interact. energy: -0.664
local terms energy: -223.757276
where:
bonds (distance) C4'-P energy: -56.937
bonds (distance) P-C4' energy: -60.674
flat angles C4'-P-C4' energy: -53.654
flat angles P-C4'-P energy: -25.407
tors. eta vs tors. theta energy: -27.084
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -672.395767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.395767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.730686 (E_RNA)
where:
Base-Base interactions energy: -436.736
where: short stacking energy: -209.431
Base-Backbone interact. energy: 4.170
local terms energy: -241.165260
where:
bonds (distance) C4'-P energy: -46.562
bonds (distance) P-C4' energy: -54.567
flat angles C4'-P-C4' energy: -54.231
flat angles P-C4'-P energy: -41.876
tors. eta vs tors. theta energy: -43.929
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1059.518564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.518564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.460776 (E_RNA)
where:
Base-Base interactions energy: -737.365
where: short stacking energy: -315.206
Base-Backbone interact. energy: 1.758
local terms energy: -326.854174
where:
bonds (distance) C4'-P energy: -56.601
bonds (distance) P-C4' energy: -72.365
flat angles C4'-P-C4' energy: -77.370
flat angles P-C4'-P energy: -43.579
tors. eta vs tors. theta energy: -76.939
Dist. restrs. and SS energy: 2.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1047.900440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.900440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.225123 (E_RNA)
where:
Base-Base interactions energy: -746.598
where: short stacking energy: -301.871
Base-Backbone interact. energy: -1.553
local terms energy: -300.073872
where:
bonds (distance) C4'-P energy: -57.458
bonds (distance) P-C4' energy: -50.795
flat angles C4'-P-C4' energy: -67.539
flat angles P-C4'-P energy: -46.787
tors. eta vs tors. theta energy: -77.495
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1034.227639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.227639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.714660 (E_RNA)
where:
Base-Base interactions energy: -722.413
where: short stacking energy: -300.139
Base-Backbone interact. energy: -0.336
local terms energy: -311.965414
where:
bonds (distance) C4'-P energy: -66.057
bonds (distance) P-C4' energy: -61.273
flat angles C4'-P-C4' energy: -70.074
flat angles P-C4'-P energy: -36.864
tors. eta vs tors. theta energy: -77.697
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -967.753405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.753405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.000780 (E_RNA)
where:
Base-Base interactions energy: -672.103
where: short stacking energy: -271.453
Base-Backbone interact. energy: -3.645
local terms energy: -292.252832
where:
bonds (distance) C4'-P energy: -56.779
bonds (distance) P-C4' energy: -65.625
flat angles C4'-P-C4' energy: -67.312
flat angles P-C4'-P energy: -44.406
tors. eta vs tors. theta energy: -58.132
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -855.501966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.501966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.767749 (E_RNA)
where:
Base-Base interactions energy: -583.158
where: short stacking energy: -244.526
Base-Backbone interact. energy: -1.797
local terms energy: -272.812426
where:
bonds (distance) C4'-P energy: -61.780
bonds (distance) P-C4' energy: -57.090
flat angles C4'-P-C4' energy: -60.367
flat angles P-C4'-P energy: -32.477
tors. eta vs tors. theta energy: -61.099
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -857.170020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.170020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.857479 (E_RNA)
where:
Base-Base interactions energy: -573.173
where: short stacking energy: -257.120
Base-Backbone interact. energy: -1.028
local terms energy: -283.656426
where:
bonds (distance) C4'-P energy: -50.412
bonds (distance) P-C4' energy: -64.944
flat angles C4'-P-C4' energy: -58.580
flat angles P-C4'-P energy: -41.394
tors. eta vs tors. theta energy: -68.326
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -733.204129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.204129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.820366 (E_RNA)
where:
Base-Base interactions energy: -496.457
where: short stacking energy: -200.681
Base-Backbone interact. energy: -0.392
local terms energy: -236.970909
where:
bonds (distance) C4'-P energy: -56.554
bonds (distance) P-C4' energy: -61.085
flat angles C4'-P-C4' energy: -49.417
flat angles P-C4'-P energy: -36.446
tors. eta vs tors. theta energy: -33.469
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -691.493235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.493235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.731229 (E_RNA)
where:
Base-Base interactions energy: -460.021
where: short stacking energy: -205.774
Base-Backbone interact. energy: 0.467
local terms energy: -232.176764
where:
bonds (distance) C4'-P energy: -49.388
bonds (distance) P-C4' energy: -55.456
flat angles C4'-P-C4' energy: -57.137
flat angles P-C4'-P energy: -29.503
tors. eta vs tors. theta energy: -40.692
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -722.400430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.400430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.235415 (E_RNA)
where:
Base-Base interactions energy: -489.045
where: short stacking energy: -206.631
Base-Backbone interact. energy: -1.556
local terms energy: -232.633920
where:
bonds (distance) C4'-P energy: -61.594
bonds (distance) P-C4' energy: -56.684
flat angles C4'-P-C4' energy: -52.387
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -38.881
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -664.869085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.869085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.753562 (E_RNA)
where:
Base-Base interactions energy: -435.546
where: short stacking energy: -198.050
Base-Backbone interact. energy: 0.152
local terms energy: -230.360277
where:
bonds (distance) C4'-P energy: -43.760
bonds (distance) P-C4' energy: -53.718
flat angles C4'-P-C4' energy: -55.219
flat angles P-C4'-P energy: -34.701
tors. eta vs tors. theta energy: -42.962
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1071.554604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.554604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.053440 (E_RNA)
where:
Base-Base interactions energy: -735.888
where: short stacking energy: -321.853
Base-Backbone interact. energy: -1.320
local terms energy: -334.845965
where:
bonds (distance) C4'-P energy: -56.714
bonds (distance) P-C4' energy: -63.816
flat angles C4'-P-C4' energy: -73.252
flat angles P-C4'-P energy: -53.376
tors. eta vs tors. theta energy: -87.687
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1050.648425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.648425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.093256 (E_RNA)
where:
Base-Base interactions energy: -713.394
where: short stacking energy: -302.920
Base-Backbone interact. energy: -3.735
local terms energy: -333.964448
where:
bonds (distance) C4'-P energy: -58.887
bonds (distance) P-C4' energy: -67.279
flat angles C4'-P-C4' energy: -71.179
flat angles P-C4'-P energy: -52.861
tors. eta vs tors. theta energy: -83.758
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1039.222668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.222668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.298303 (E_RNA)
where:
Base-Base interactions energy: -724.779
where: short stacking energy: -309.365
Base-Backbone interact. energy: -0.830
local terms energy: -313.689749
where:
bonds (distance) C4'-P energy: -54.489
bonds (distance) P-C4' energy: -67.095
flat angles C4'-P-C4' energy: -69.362
flat angles P-C4'-P energy: -39.438
tors. eta vs tors. theta energy: -83.305
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -938.257782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.257782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.788379 (E_RNA)
where:
Base-Base interactions energy: -648.743
where: short stacking energy: -287.668
Base-Backbone interact. energy: 0.955
local terms energy: -291.000648
where:
bonds (distance) C4'-P energy: -57.736
bonds (distance) P-C4' energy: -59.651
flat angles C4'-P-C4' energy: -66.559
flat angles P-C4'-P energy: -37.043
tors. eta vs tors. theta energy: -70.012
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -840.410887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.410887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.785119 (E_RNA)
where:
Base-Base interactions energy: -567.180
where: short stacking energy: -262.222
Base-Backbone interact. energy: 0.554
local terms energy: -274.159090
where:
bonds (distance) C4'-P energy: -57.642
bonds (distance) P-C4' energy: -55.676
flat angles C4'-P-C4' energy: -65.258
flat angles P-C4'-P energy: -36.278
tors. eta vs tors. theta energy: -59.305
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -809.475403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.475403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.210346 (E_RNA)
where:
Base-Base interactions energy: -547.269
where: short stacking energy: -227.748
Base-Backbone interact. energy: 2.149
local terms energy: -266.090103
where:
bonds (distance) C4'-P energy: -49.619
bonds (distance) P-C4' energy: -66.822
flat angles C4'-P-C4' energy: -71.162
flat angles P-C4'-P energy: -32.535
tors. eta vs tors. theta energy: -45.951
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -769.452940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.452940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.729931 (E_RNA)
where:
Base-Base interactions energy: -537.647
where: short stacking energy: -210.514
Base-Backbone interact. energy: -1.547
local terms energy: -230.535554
where:
bonds (distance) C4'-P energy: -48.646
bonds (distance) P-C4' energy: -65.768
flat angles C4'-P-C4' energy: -57.100
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -39.186
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -700.482808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.482808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.545381 (E_RNA)
where:
Base-Base interactions energy: -468.538
where: short stacking energy: -195.998
Base-Backbone interact. energy: 1.173
local terms energy: -234.179730
where:
bonds (distance) C4'-P energy: -52.311
bonds (distance) P-C4' energy: -54.763
flat angles C4'-P-C4' energy: -59.674
flat angles P-C4'-P energy: -37.281
tors. eta vs tors. theta energy: -30.151
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -678.691450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.691450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.627593 (E_RNA)
where:
Base-Base interactions energy: -443.323
where: short stacking energy: -190.336
Base-Backbone interact. energy: -0.635
local terms energy: -238.669630
where:
bonds (distance) C4'-P energy: -53.925
bonds (distance) P-C4' energy: -52.813
flat angles C4'-P-C4' energy: -61.786
flat angles P-C4'-P energy: -35.640
tors. eta vs tors. theta energy: -34.506
Dist. restrs. and SS energy: 3.936 (S_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: 378
Temperature: 1.350000
Total energy: -698.944102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.944102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.323439 (E_RNA)
where:
Base-Base interactions energy: -476.037
where: short stacking energy: -202.767
Base-Backbone interact. energy: 5.365
local terms energy: -228.651558
where:
bonds (distance) C4'-P energy: -45.905
bonds (distance) P-C4' energy: -60.619
flat angles C4'-P-C4' energy: -52.413
flat angles P-C4'-P energy: -32.491
tors. eta vs tors. theta energy: -37.223
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1054.847995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.847995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.033710 (E_RNA)
where:
Base-Base interactions energy: -746.231
where: short stacking energy: -320.050
Base-Backbone interact. energy: -0.804
local terms energy: -307.998352
where:
bonds (distance) C4'-P energy: -61.661
bonds (distance) P-C4' energy: -58.325
flat angles C4'-P-C4' energy: -63.905
flat angles P-C4'-P energy: -40.614
tors. eta vs tors. theta energy: -83.493
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1065.421939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.421939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.925542 (E_RNA)
where:
Base-Base interactions energy: -747.953
where: short stacking energy: -318.628
Base-Backbone interact. energy: -0.261
local terms energy: -317.711294
where:
bonds (distance) C4'-P energy: -62.960
bonds (distance) P-C4' energy: -58.883
flat angles C4'-P-C4' energy: -69.238
flat angles P-C4'-P energy: -41.639
tors. eta vs tors. theta energy: -84.990
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1026.141602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.141602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.373071 (E_RNA)
where:
Base-Base interactions energy: -710.056
where: short stacking energy: -316.262
Base-Backbone interact. energy: -1.795
local terms energy: -314.522522
where:
bonds (distance) C4'-P energy: -61.143
bonds (distance) P-C4' energy: -56.640
flat angles C4'-P-C4' energy: -66.563
flat angles P-C4'-P energy: -43.821
tors. eta vs tors. theta energy: -86.356
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -971.205281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.205281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.446876 (E_RNA)
where:
Base-Base interactions energy: -675.809
where: short stacking energy: -274.539
Base-Backbone interact. energy: -0.773
local terms energy: -294.864623
where:
bonds (distance) C4'-P energy: -56.778
bonds (distance) P-C4' energy: -65.257
flat angles C4'-P-C4' energy: -66.887
flat angles P-C4'-P energy: -38.843
tors. eta vs tors. theta energy: -67.100
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -850.601566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.601566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.875772 (E_RNA)
where:
Base-Base interactions energy: -573.696
where: short stacking energy: -251.346
Base-Backbone interact. energy: -0.432
local terms energy: -276.747746
where:
bonds (distance) C4'-P energy: -47.192
bonds (distance) P-C4' energy: -62.596
flat angles C4'-P-C4' energy: -66.659
flat angles P-C4'-P energy: -41.754
tors. eta vs tors. theta energy: -58.547
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -779.496164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.496164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.839960 (E_RNA)
where:
Base-Base interactions energy: -542.356
where: short stacking energy: -236.965
Base-Backbone interact. energy: 2.481
local terms energy: -239.965755
where:
bonds (distance) C4'-P energy: -50.365
bonds (distance) P-C4' energy: -50.276
flat angles C4'-P-C4' energy: -67.507
flat angles P-C4'-P energy: -28.560
tors. eta vs tors. theta energy: -43.257
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -745.169561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.169561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.412474 (E_RNA)
where:
Base-Base interactions energy: -490.345
where: short stacking energy: -224.244
Base-Backbone interact. energy: 0.328
local terms energy: -255.394636
where:
bonds (distance) C4'-P energy: -48.289
bonds (distance) P-C4' energy: -59.721
flat angles C4'-P-C4' energy: -62.314
flat angles P-C4'-P energy: -38.613
tors. eta vs tors. theta energy: -46.457
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -721.552890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.552890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.548527 (E_RNA)
where:
Base-Base interactions energy: -483.439
where: short stacking energy: -217.768
Base-Backbone interact. energy: 1.980
local terms energy: -241.090193
where:
bonds (distance) C4'-P energy: -48.103
bonds (distance) P-C4' energy: -57.792
flat angles C4'-P-C4' energy: -55.535
flat angles P-C4'-P energy: -38.601
tors. eta vs tors. theta energy: -41.059
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -713.944911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.944911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.184622 (E_RNA)
where:
Base-Base interactions energy: -477.056
where: short stacking energy: -208.766
Base-Backbone interact. energy: -1.551
local terms energy: -236.577514
where:
bonds (distance) C4'-P energy: -49.828
bonds (distance) P-C4' energy: -47.245
flat angles C4'-P-C4' energy: -63.339
flat angles P-C4'-P energy: -34.447
tors. eta vs tors. theta energy: -41.718
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: 10, replica: 2
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -629.072556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.072556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.427501 (E_RNA)
where:
Base-Base interactions energy: -426.371
where: short stacking energy: -186.540
Base-Backbone interact. energy: 2.994
local terms energy: -207.050333
where:
bonds (distance) C4'-P energy: -46.527
bonds (distance) P-C4' energy: -47.993
flat angles C4'-P-C4' energy: -48.993
flat angles P-C4'-P energy: -32.135
tors. eta vs tors. theta energy: -31.402
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1094.216715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.216715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.486928 (E_RNA)
where:
Base-Base interactions energy: -746.768
where: short stacking energy: -306.308
Base-Backbone interact. energy: -2.389
local terms energy: -345.329795
where:
bonds (distance) C4'-P energy: -70.170
bonds (distance) P-C4' energy: -67.125
flat angles C4'-P-C4' energy: -72.276
flat angles P-C4'-P energy: -54.075
tors. eta vs tors. theta energy: -81.684
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1020.776413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.776413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.085073 (E_RNA)
where:
Base-Base interactions energy: -697.168
where: short stacking energy: -299.954
Base-Backbone interact. energy: -0.519
local terms energy: -323.398559
where:
bonds (distance) C4'-P energy: -62.245
bonds (distance) P-C4' energy: -71.128
flat angles C4'-P-C4' energy: -63.353
flat angles P-C4'-P energy: -48.148
tors. eta vs tors. theta energy: -78.526
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1032.999140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.999140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.279516 (E_RNA)
where:
Base-Base interactions energy: -718.930
where: short stacking energy: -315.553
Base-Backbone interact. energy: -3.073
local terms energy: -311.276488
where:
bonds (distance) C4'-P energy: -56.905
bonds (distance) P-C4' energy: -60.724
flat angles C4'-P-C4' energy: -66.537
flat angles P-C4'-P energy: -40.311
tors. eta vs tors. theta energy: -86.800
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -967.442819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.442819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.879352 (E_RNA)
where:
Base-Base interactions energy: -670.747
where: short stacking energy: -278.816
Base-Backbone interact. energy: -2.123
local terms energy: -295.009587
where:
bonds (distance) C4'-P energy: -58.948
bonds (distance) P-C4' energy: -62.109
flat angles C4'-P-C4' energy: -67.768
flat angles P-C4'-P energy: -39.894
tors. eta vs tors. theta energy: -66.290
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -852.930885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.930885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.444245 (E_RNA)
where:
Base-Base interactions energy: -565.622
where: short stacking energy: -260.648
Base-Backbone interact. energy: 0.030
local terms energy: -287.852322
where:
bonds (distance) C4'-P energy: -57.937
bonds (distance) P-C4' energy: -61.567
flat angles C4'-P-C4' energy: -63.639
flat angles P-C4'-P energy: -42.742
tors. eta vs tors. theta energy: -61.966
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -813.082388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.082388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.206765 (E_RNA)
where:
Base-Base interactions energy: -535.906
where: short stacking energy: -232.128
Base-Backbone interact. energy: 0.156
local terms energy: -277.456216
where:
bonds (distance) C4'-P energy: -50.945
bonds (distance) P-C4' energy: -62.298
flat angles C4'-P-C4' energy: -61.099
flat angles P-C4'-P energy: -47.331
tors. eta vs tors. theta energy: -55.784
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -779.905006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.905006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.318878 (E_RNA)
where:
Base-Base interactions energy: -551.795
where: short stacking energy: -244.834
Base-Backbone interact. energy: 0.300
local terms energy: -228.824123
where:
bonds (distance) C4'-P energy: -58.781
bonds (distance) P-C4' energy: -34.636
flat angles C4'-P-C4' energy: -61.708
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -51.284
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -707.230568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.230568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.423745 (E_RNA)
where:
Base-Base interactions energy: -459.348
where: short stacking energy: -198.531
Base-Backbone interact. energy: 1.167
local terms energy: -249.242180
where:
bonds (distance) C4'-P energy: -61.526
bonds (distance) P-C4' energy: -58.180
flat angles C4'-P-C4' energy: -53.714
flat angles P-C4'-P energy: -32.502
tors. eta vs tors. theta energy: -43.320
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -706.234938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.234938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.555129 (E_RNA)
where:
Base-Base interactions energy: -483.408
where: short stacking energy: -224.305
Base-Backbone interact. energy: -1.008
local terms energy: -223.139260
where:
bonds (distance) C4'-P energy: -56.758
bonds (distance) P-C4' energy: -56.399
flat angles C4'-P-C4' energy: -48.112
flat angles P-C4'-P energy: -25.727
tors. eta vs tors. theta energy: -36.144
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -653.755293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.755293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.678412 (E_RNA)
where:
Base-Base interactions energy: -433.798
where: short stacking energy: -189.100
Base-Backbone interact. energy: -0.347
local terms energy: -220.533202
where:
bonds (distance) C4'-P energy: -54.649
bonds (distance) P-C4' energy: -50.468
flat angles C4'-P-C4' energy: -54.546
flat angles P-C4'-P energy: -30.297
tors. eta vs tors. theta energy: -30.573
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1087.887596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.887596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.200414 (E_RNA)
where:
Base-Base interactions energy: -781.034
where: short stacking energy: -321.272
Base-Backbone interact. energy: 3.728
local terms energy: -310.894104
where:
bonds (distance) C4'-P energy: -63.529
bonds (distance) P-C4' energy: -56.744
flat angles C4'-P-C4' energy: -68.968
flat angles P-C4'-P energy: -41.352
tors. eta vs tors. theta energy: -80.301
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1075.938737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.938737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.395143 (E_RNA)
where:
Base-Base interactions energy: -755.740
where: short stacking energy: -318.405
Base-Backbone interact. energy: -2.411
local terms energy: -318.244399
where:
bonds (distance) C4'-P energy: -60.892
bonds (distance) P-C4' energy: -60.260
flat angles C4'-P-C4' energy: -70.823
flat angles P-C4'-P energy: -36.147
tors. eta vs tors. theta energy: -90.124
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1005.765296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.765296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.270002 (E_RNA)
where:
Base-Base interactions energy: -676.963
where: short stacking energy: -287.196
Base-Backbone interact. energy: -1.177
local terms energy: -328.130048
where:
bonds (distance) C4'-P energy: -51.146
bonds (distance) P-C4' energy: -68.779
flat angles C4'-P-C4' energy: -70.027
flat angles P-C4'-P energy: -52.976
tors. eta vs tors. theta energy: -85.202
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1008.222340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.222340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.602560 (E_RNA)
where:
Base-Base interactions energy: -705.769
where: short stacking energy: -310.909
Base-Backbone interact. energy: 0.023
local terms energy: -302.856780
where:
bonds (distance) C4'-P energy: -54.184
bonds (distance) P-C4' energy: -61.183
flat angles C4'-P-C4' energy: -74.686
flat angles P-C4'-P energy: -37.981
tors. eta vs tors. theta energy: -74.822
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -885.221667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.221667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.443321 (E_RNA)
where:
Base-Base interactions energy: -618.698
where: short stacking energy: -262.532
Base-Backbone interact. energy: -1.394
local terms energy: -265.351555
where:
bonds (distance) C4'-P energy: -56.558
bonds (distance) P-C4' energy: -47.919
flat angles C4'-P-C4' energy: -63.713
flat angles P-C4'-P energy: -38.438
tors. eta vs tors. theta energy: -58.724
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -809.941612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.941612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.905630 (E_RNA)
where:
Base-Base interactions energy: -520.014
where: short stacking energy: -230.384
Base-Backbone interact. energy: -0.130
local terms energy: -290.761144
where:
bonds (distance) C4'-P energy: -64.745
bonds (distance) P-C4' energy: -62.565
flat angles C4'-P-C4' energy: -69.805
flat angles P-C4'-P energy: -36.043
tors. eta vs tors. theta energy: -57.604
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -747.099990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.099990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.480893 (E_RNA)
where:
Base-Base interactions energy: -501.002
where: short stacking energy: -206.856
Base-Backbone interact. energy: 1.524
local terms energy: -248.003106
where:
bonds (distance) C4'-P energy: -54.427
bonds (distance) P-C4' energy: -60.558
flat angles C4'-P-C4' energy: -57.832
flat angles P-C4'-P energy: -33.942
tors. eta vs tors. theta energy: -41.243
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -715.278623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.278623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.311099 (E_RNA)
where:
Base-Base interactions energy: -468.368
where: short stacking energy: -192.902
Base-Backbone interact. energy: -0.555
local terms energy: -247.388504
where:
bonds (distance) C4'-P energy: -47.952
bonds (distance) P-C4' energy: -56.011
flat angles C4'-P-C4' energy: -66.129
flat angles P-C4'-P energy: -37.942
tors. eta vs tors. theta energy: -39.354
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -682.512136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.512136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.749251 (E_RNA)
where:
Base-Base interactions energy: -454.545
where: short stacking energy: -190.194
Base-Backbone interact. energy: -1.445
local terms energy: -226.759309
where:
bonds (distance) C4'-P energy: -50.365
bonds (distance) P-C4' energy: -53.688
flat angles C4'-P-C4' energy: -42.517
flat angles P-C4'-P energy: -43.108
tors. eta vs tors. theta energy: -37.081
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -697.439153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.439153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.075769 (E_RNA)
where:
Base-Base interactions energy: -470.364
where: short stacking energy: -202.665
Base-Backbone interact. energy: 1.601
local terms energy: -229.312775
where:
bonds (distance) C4'-P energy: -48.080
bonds (distance) P-C4' energy: -58.161
flat angles C4'-P-C4' energy: -47.904
flat angles P-C4'-P energy: -37.790
tors. eta vs tors. theta energy: -37.378
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1073.870589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.870589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.078329 (E_RNA)
where:
Base-Base interactions energy: -740.158
where: short stacking energy: -337.164
Base-Backbone interact. energy: -1.449
local terms energy: -332.471383
where:
bonds (distance) C4'-P energy: -71.534
bonds (distance) P-C4' energy: -62.965
flat angles C4'-P-C4' energy: -63.864
flat angles P-C4'-P energy: -49.925
tors. eta vs tors. theta energy: -84.183
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1075.855070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.855070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.090388 (E_RNA)
where:
Base-Base interactions energy: -754.850
where: short stacking energy: -302.411
Base-Backbone interact. energy: 0.450
local terms energy: -321.689950
where:
bonds (distance) C4'-P energy: -60.749
bonds (distance) P-C4' energy: -60.429
flat angles C4'-P-C4' energy: -70.251
flat angles P-C4'-P energy: -45.860
tors. eta vs tors. theta energy: -84.400
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1020.027874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.027874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.614217 (E_RNA)
where:
Base-Base interactions energy: -702.888
where: short stacking energy: -301.554
Base-Backbone interact. energy: -1.010
local terms energy: -316.716473
where:
bonds (distance) C4'-P energy: -56.399
bonds (distance) P-C4' energy: -57.605
flat angles C4'-P-C4' energy: -75.276
flat angles P-C4'-P energy: -46.392
tors. eta vs tors. theta energy: -81.044
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -996.662070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.662070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.925935 (E_RNA)
where:
Base-Base interactions energy: -707.958
where: short stacking energy: -287.998
Base-Backbone interact. energy: -1.412
local terms energy: -287.555624
where:
bonds (distance) C4'-P energy: -58.614
bonds (distance) P-C4' energy: -54.203
flat angles C4'-P-C4' energy: -66.963
flat angles P-C4'-P energy: -40.375
tors. eta vs tors. theta energy: -67.401
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -864.587350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.587350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.372133 (E_RNA)
where:
Base-Base interactions energy: -590.472
where: short stacking energy: -255.635
Base-Backbone interact. energy: 0.582
local terms energy: -275.481537
where:
bonds (distance) C4'-P energy: -60.263
bonds (distance) P-C4' energy: -54.265
flat angles C4'-P-C4' energy: -58.154
flat angles P-C4'-P energy: -42.773
tors. eta vs tors. theta energy: -60.025
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -879.699083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.699083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.023498 (E_RNA)
where:
Base-Base interactions energy: -618.050
where: short stacking energy: -283.828
Base-Backbone interact. energy: 0.066
local terms energy: -262.039910
where:
bonds (distance) C4'-P energy: -59.299
bonds (distance) P-C4' energy: -43.791
flat angles C4'-P-C4' energy: -49.581
flat angles P-C4'-P energy: -41.330
tors. eta vs tors. theta energy: -68.039
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -747.755347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.755347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.319999 (E_RNA)
where:
Base-Base interactions energy: -494.367
where: short stacking energy: -213.336
Base-Backbone interact. energy: 0.702
local terms energy: -254.655123
where:
bonds (distance) C4'-P energy: -55.784
bonds (distance) P-C4' energy: -60.458
flat angles C4'-P-C4' energy: -57.843
flat angles P-C4'-P energy: -33.201
tors. eta vs tors. theta energy: -47.370
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -710.639967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.639967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.281614 (E_RNA)
where:
Base-Base interactions energy: -476.077
where: short stacking energy: -198.609
Base-Backbone interact. energy: -2.240
local terms energy: -233.964604
where:
bonds (distance) C4'-P energy: -56.560
bonds (distance) P-C4' energy: -50.045
flat angles C4'-P-C4' energy: -59.662
flat angles P-C4'-P energy: -34.243
tors. eta vs tors. theta energy: -33.455
Dist. restrs. and SS energy: 1.642 (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: 382
Temperature: 1.300000
Total energy: -646.142483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.142483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.855320 (E_RNA)
where:
Base-Base interactions energy: -453.139
where: short stacking energy: -175.494
Base-Backbone interact. energy: -1.130
local terms energy: -194.586926
where:
bonds (distance) C4'-P energy: -49.870
bonds (distance) P-C4' energy: -63.142
flat angles C4'-P-C4' energy: -41.085
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -20.114
Dist. restrs. and SS energy: 2.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -639.628208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.628208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.005219 (E_RNA)
where:
Base-Base interactions energy: -422.258
where: short stacking energy: -179.635
Base-Backbone interact. energy: 0.371
local terms energy: -218.118238
where:
bonds (distance) C4'-P energy: -43.312
bonds (distance) P-C4' energy: -52.827
flat angles C4'-P-C4' energy: -61.664
flat angles P-C4'-P energy: -30.955
tors. eta vs tors. theta energy: -29.361
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1087.469407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.469407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.627895 (E_RNA)
where:
Base-Base interactions energy: -766.362
where: short stacking energy: -337.460
Base-Backbone interact. energy: 0.490
local terms energy: -321.756270
where:
bonds (distance) C4'-P energy: -70.776
bonds (distance) P-C4' energy: -63.659
flat angles C4'-P-C4' energy: -62.685
flat angles P-C4'-P energy: -37.806
tors. eta vs tors. theta energy: -86.830
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1045.584143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.584143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.097616 (E_RNA)
where:
Base-Base interactions energy: -725.325
where: short stacking energy: -303.244
Base-Backbone interact. energy: -2.018
local terms energy: -318.754479
where:
bonds (distance) C4'-P energy: -61.174
bonds (distance) P-C4' energy: -68.109
flat angles C4'-P-C4' energy: -70.919
flat angles P-C4'-P energy: -34.151
tors. eta vs tors. theta energy: -84.400
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1043.159565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.159565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.635193 (E_RNA)
where:
Base-Base interactions energy: -724.450
where: short stacking energy: -313.745
Base-Backbone interact. energy: -1.957
local terms energy: -317.228337
where:
bonds (distance) C4'-P energy: -59.027
bonds (distance) P-C4' energy: -61.184
flat angles C4'-P-C4' energy: -78.447
flat angles P-C4'-P energy: -37.391
tors. eta vs tors. theta energy: -81.179
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1035.565805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.565805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.855377 (E_RNA)
where:
Base-Base interactions energy: -726.100
where: short stacking energy: -296.826
Base-Backbone interact. energy: -1.962
local terms energy: -307.793799
where:
bonds (distance) C4'-P energy: -45.385
bonds (distance) P-C4' energy: -62.916
flat angles C4'-P-C4' energy: -70.541
flat angles P-C4'-P energy: -50.547
tors. eta vs tors. theta energy: -78.404
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -885.907096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.907096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.403998 (E_RNA)
where:
Base-Base interactions energy: -623.880
where: short stacking energy: -271.467
Base-Backbone interact. energy: -0.257
local terms energy: -262.267591
where:
bonds (distance) C4'-P energy: -50.966
bonds (distance) P-C4' energy: -54.258
flat angles C4'-P-C4' energy: -57.761
flat angles P-C4'-P energy: -34.558
tors. eta vs tors. theta energy: -64.725
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -871.009743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.009743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.275492 (E_RNA)
where:
Base-Base interactions energy: -571.392
where: short stacking energy: -257.991
Base-Backbone interact. energy: -1.397
local terms energy: -298.485953
where:
bonds (distance) C4'-P energy: -51.514
bonds (distance) P-C4' energy: -66.331
flat angles C4'-P-C4' energy: -69.016
flat angles P-C4'-P energy: -45.364
tors. eta vs tors. theta energy: -66.261
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -725.208617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.208617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.809249 (E_RNA)
where:
Base-Base interactions energy: -488.791
where: short stacking energy: -213.574
Base-Backbone interact. energy: 3.118
local terms energy: -240.136244
where:
bonds (distance) C4'-P energy: -44.508
bonds (distance) P-C4' energy: -59.921
flat angles C4'-P-C4' energy: -60.570
flat angles P-C4'-P energy: -33.602
tors. eta vs tors. theta energy: -41.535
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -699.378337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.378337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.065910 (E_RNA)
where:
Base-Base interactions energy: -490.767
where: short stacking energy: -207.309
Base-Backbone interact. energy: 4.600
local terms energy: -213.898539
where:
bonds (distance) C4'-P energy: -45.310
bonds (distance) P-C4' energy: -50.005
flat angles C4'-P-C4' energy: -56.281
flat angles P-C4'-P energy: -32.875
tors. eta vs tors. theta energy: -29.428
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -640.057794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.057794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.533492 (E_RNA)
where:
Base-Base interactions energy: -426.316
where: short stacking energy: -175.087
Base-Backbone interact. energy: 0.704
local terms energy: -217.922123
where:
bonds (distance) C4'-P energy: -56.344
bonds (distance) P-C4' energy: -52.086
flat angles C4'-P-C4' energy: -53.582
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: -37.179
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: 10, replica: 2
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -664.156085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.156085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.250282 (E_RNA)
where:
Base-Base interactions energy: -441.810
where: short stacking energy: -182.205
Base-Backbone interact. energy: -0.020
local terms energy: -223.420557
where:
bonds (distance) C4'-P energy: -51.000
bonds (distance) P-C4' energy: -52.511
flat angles C4'-P-C4' energy: -50.942
flat angles P-C4'-P energy: -31.295
tors. eta vs tors. theta energy: -37.673
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1076.198422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.198422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.516228 (E_RNA)
where:
Base-Base interactions energy: -748.363
where: short stacking energy: -316.292
Base-Backbone interact. energy: -2.985
local terms energy: -325.167545
where:
bonds (distance) C4'-P energy: -63.401
bonds (distance) P-C4' energy: -67.358
flat angles C4'-P-C4' energy: -61.189
flat angles P-C4'-P energy: -48.375
tors. eta vs tors. theta energy: -84.844
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1048.627363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.627363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.220303 (E_RNA)
where:
Base-Base interactions energy: -719.454
where: short stacking energy: -310.169
Base-Backbone interact. energy: -0.899
local terms energy: -329.867196
where:
bonds (distance) C4'-P energy: -62.621
bonds (distance) P-C4' energy: -61.680
flat angles C4'-P-C4' energy: -65.592
flat angles P-C4'-P energy: -54.776
tors. eta vs tors. theta energy: -85.198
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1044.219043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.219043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.339054 (E_RNA)
where:
Base-Base interactions energy: -734.258
where: short stacking energy: -299.289
Base-Backbone interact. energy: -1.538
local terms energy: -308.543272
where:
bonds (distance) C4'-P energy: -60.579
bonds (distance) P-C4' energy: -60.333
flat angles C4'-P-C4' energy: -68.668
flat angles P-C4'-P energy: -44.119
tors. eta vs tors. theta energy: -74.843
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -975.739338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.739338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.515490 (E_RNA)
where:
Base-Base interactions energy: -666.680
where: short stacking energy: -277.039
Base-Backbone interact. energy: -0.450
local terms energy: -309.385403
where:
bonds (distance) C4'-P energy: -58.352
bonds (distance) P-C4' energy: -62.045
flat angles C4'-P-C4' energy: -67.677
flat angles P-C4'-P energy: -45.532
tors. eta vs tors. theta energy: -75.780
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -870.009534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.009534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.520804 (E_RNA)
where:
Base-Base interactions energy: -574.499
where: short stacking energy: -259.404
Base-Backbone interact. energy: -1.491
local terms energy: -294.530691
where:
bonds (distance) C4'-P energy: -63.570
bonds (distance) P-C4' energy: -57.419
flat angles C4'-P-C4' energy: -65.095
flat angles P-C4'-P energy: -42.731
tors. eta vs tors. theta energy: -65.716
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -870.269657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.269657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.620114 (E_RNA)
where:
Base-Base interactions energy: -597.775
where: short stacking energy: -274.417
Base-Backbone interact. energy: -1.288
local terms energy: -271.556552
where:
bonds (distance) C4'-P energy: -53.402
bonds (distance) P-C4' energy: -53.682
flat angles C4'-P-C4' energy: -60.550
flat angles P-C4'-P energy: -34.867
tors. eta vs tors. theta energy: -69.057
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -719.326187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.326187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.897811 (E_RNA)
where:
Base-Base interactions energy: -481.529
where: short stacking energy: -207.874
Base-Backbone interact. energy: 0.805
local terms energy: -239.173785
where:
bonds (distance) C4'-P energy: -54.771
bonds (distance) P-C4' energy: -46.336
flat angles C4'-P-C4' energy: -58.989
flat angles P-C4'-P energy: -44.003
tors. eta vs tors. theta energy: -35.076
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -708.588581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.588581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.466582 (E_RNA)
where:
Base-Base interactions energy: -479.889
where: short stacking energy: -204.599
Base-Backbone interact. energy: -1.769
local terms energy: -227.808393
where:
bonds (distance) C4'-P energy: -52.554
bonds (distance) P-C4' energy: -58.075
flat angles C4'-P-C4' energy: -54.527
flat angles P-C4'-P energy: -25.263
tors. eta vs tors. theta energy: -37.389
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -673.152463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.152463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.862573 (E_RNA)
where:
Base-Base interactions energy: -454.143
where: short stacking energy: -190.925
Base-Backbone interact. energy: 3.289
local terms energy: -223.009150
where:
bonds (distance) C4'-P energy: -53.722
bonds (distance) P-C4' energy: -54.616
flat angles C4'-P-C4' energy: -59.095
flat angles P-C4'-P energy: -31.158
tors. eta vs tors. theta energy: -24.418
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -628.671984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.671984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.597993 (E_RNA)
where:
Base-Base interactions energy: -427.765
where: short stacking energy: -187.566
Base-Backbone interact. energy: -1.853
local terms energy: -200.980336
where:
bonds (distance) C4'-P energy: -50.199
bonds (distance) P-C4' energy: -44.966
flat angles C4'-P-C4' energy: -56.552
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -24.240
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1051.808236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.808236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.010367 (E_RNA)
where:
Base-Base interactions energy: -721.937
where: short stacking energy: -317.636
Base-Backbone interact. energy: -0.836
local terms energy: -329.237183
where:
bonds (distance) C4'-P energy: -67.689
bonds (distance) P-C4' energy: -66.996
flat angles C4'-P-C4' energy: -66.640
flat angles P-C4'-P energy: -44.491
tors. eta vs tors. theta energy: -83.421
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1053.646880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.646880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.072745 (E_RNA)
where:
Base-Base interactions energy: -747.136
where: short stacking energy: -309.763
Base-Backbone interact. energy: -1.303
local terms energy: -305.633572
where:
bonds (distance) C4'-P energy: -58.563
bonds (distance) P-C4' energy: -54.620
flat angles C4'-P-C4' energy: -71.857
flat angles P-C4'-P energy: -41.026
tors. eta vs tors. theta energy: -79.567
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1033.054820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.054820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.544880 (E_RNA)
where:
Base-Base interactions energy: -734.074
where: short stacking energy: -302.376
Base-Backbone interact. energy: -0.956
local terms energy: -298.515163
where:
bonds (distance) C4'-P energy: -50.725
bonds (distance) P-C4' energy: -50.908
flat angles C4'-P-C4' energy: -77.512
flat angles P-C4'-P energy: -42.125
tors. eta vs tors. theta energy: -77.244
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -960.982643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.982643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.851484 (E_RNA)
where:
Base-Base interactions energy: -662.457
where: short stacking energy: -280.322
Base-Backbone interact. energy: -2.547
local terms energy: -296.846809
where:
bonds (distance) C4'-P energy: -50.133
bonds (distance) P-C4' energy: -57.334
flat angles C4'-P-C4' energy: -65.996
flat angles P-C4'-P energy: -51.968
tors. eta vs tors. theta energy: -71.416
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: 5, replica: 7
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -911.290026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.290026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.716620 (E_RNA)
where:
Base-Base interactions energy: -623.654
where: short stacking energy: -270.120
Base-Backbone interact. energy: 0.141
local terms energy: -288.202917
where:
bonds (distance) C4'-P energy: -57.060
bonds (distance) P-C4' energy: -53.192
flat angles C4'-P-C4' energy: -68.083
flat angles P-C4'-P energy: -37.925
tors. eta vs tors. theta energy: -71.943
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -865.342152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.342152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.099308 (E_RNA)
where:
Base-Base interactions energy: -580.888
where: short stacking energy: -249.259
Base-Backbone interact. energy: -2.081
local terms energy: -283.129903
where:
bonds (distance) C4'-P energy: -51.319
bonds (distance) P-C4' energy: -60.313
flat angles C4'-P-C4' energy: -63.112
flat angles P-C4'-P energy: -41.064
tors. eta vs tors. theta energy: -67.323
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -732.007567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.007567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.644896 (E_RNA)
where:
Base-Base interactions energy: -470.743
where: short stacking energy: -212.546
Base-Backbone interact. energy: -0.689
local terms energy: -261.212648
where:
bonds (distance) C4'-P energy: -55.190
bonds (distance) P-C4' energy: -60.013
flat angles C4'-P-C4' energy: -62.886
flat angles P-C4'-P energy: -39.449
tors. eta vs tors. theta energy: -43.675
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -730.082947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.082947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.631680 (E_RNA)
where:
Base-Base interactions energy: -507.414
where: short stacking energy: -214.687
Base-Backbone interact. energy: -2.529
local terms energy: -220.687870
where:
bonds (distance) C4'-P energy: -48.834
bonds (distance) P-C4' energy: -41.308
flat angles C4'-P-C4' energy: -55.700
flat angles P-C4'-P energy: -26.763
tors. eta vs tors. theta energy: -48.083
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -675.671401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.671401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.468454 (E_RNA)
where:
Base-Base interactions energy: -473.297
where: short stacking energy: -197.069
Base-Backbone interact. energy: -0.272
local terms energy: -202.899126
where:
bonds (distance) C4'-P energy: -45.665
bonds (distance) P-C4' energy: -50.040
flat angles C4'-P-C4' energy: -42.445
flat angles P-C4'-P energy: -28.324
tors. eta vs tors. theta energy: -36.425
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -677.451811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.451811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.848339 (E_RNA)
where:
Base-Base interactions energy: -451.014
where: short stacking energy: -204.960
Base-Backbone interact. energy: 0.527
local terms energy: -228.361002
where:
bonds (distance) C4'-P energy: -51.181
bonds (distance) P-C4' energy: -44.899
flat angles C4'-P-C4' energy: -62.026
flat angles P-C4'-P energy: -30.327
tors. eta vs tors. theta energy: -39.928
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1059.847695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.847695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.501733 (E_RNA)
where:
Base-Base interactions energy: -747.021
where: short stacking energy: -326.478
Base-Backbone interact. energy: -1.869
local terms energy: -311.611512
where:
bonds (distance) C4'-P energy: -56.985
bonds (distance) P-C4' energy: -64.992
flat angles C4'-P-C4' energy: -68.434
flat angles P-C4'-P energy: -34.750
tors. eta vs tors. theta energy: -86.451
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1078.309651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.309651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.895038 (E_RNA)
where:
Base-Base interactions energy: -757.943
where: short stacking energy: -297.840
Base-Backbone interact. energy: -3.019
local terms energy: -317.932539
where:
bonds (distance) C4'-P energy: -66.750
bonds (distance) P-C4' energy: -55.680
flat angles C4'-P-C4' energy: -73.153
flat angles P-C4'-P energy: -46.275
tors. eta vs tors. theta energy: -76.074
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1005.659985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.659985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.036609 (E_RNA)
where:
Base-Base interactions energy: -703.327
where: short stacking energy: -292.767
Base-Backbone interact. energy: 0.594
local terms energy: -303.304090
where:
bonds (distance) C4'-P energy: -57.279
bonds (distance) P-C4' energy: -61.507
flat angles C4'-P-C4' energy: -65.715
flat angles P-C4'-P energy: -39.448
tors. eta vs tors. theta energy: -79.355
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -962.178325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.178325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.249889 (E_RNA)
where:
Base-Base interactions energy: -678.853
where: short stacking energy: -291.551
Base-Backbone interact. energy: 0.407
local terms energy: -283.803796
where:
bonds (distance) C4'-P energy: -45.952
bonds (distance) P-C4' energy: -58.342
flat angles C4'-P-C4' energy: -66.438
flat angles P-C4'-P energy: -43.659
tors. eta vs tors. theta energy: -69.412
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -885.920964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.920964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.239335 (E_RNA)
where:
Base-Base interactions energy: -602.178
where: short stacking energy: -259.090
Base-Backbone interact. energy: 0.175
local terms energy: -284.236698
where:
bonds (distance) C4'-P energy: -63.889
bonds (distance) P-C4' energy: -58.868
flat angles C4'-P-C4' energy: -60.785
flat angles P-C4'-P energy: -41.116
tors. eta vs tors. theta energy: -59.579
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -848.680972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.680972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.332529 (E_RNA)
where:
Base-Base interactions energy: -586.482
where: short stacking energy: -243.487
Base-Backbone interact. energy: -1.494
local terms energy: -261.355895
where:
bonds (distance) C4'-P energy: -49.599
bonds (distance) P-C4' energy: -57.627
flat angles C4'-P-C4' energy: -61.746
flat angles P-C4'-P energy: -36.141
tors. eta vs tors. theta energy: -56.243
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -746.229354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.229354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.668262 (E_RNA)
where:
Base-Base interactions energy: -497.034
where: short stacking energy: -219.098
Base-Backbone interact. energy: -2.813
local terms energy: -247.821007
where:
bonds (distance) C4'-P energy: -47.085
bonds (distance) P-C4' energy: -57.761
flat angles C4'-P-C4' energy: -65.754
flat angles P-C4'-P energy: -33.902
tors. eta vs tors. theta energy: -43.320
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -755.983508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.983508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.983362 (E_RNA)
where:
Base-Base interactions energy: -527.550
where: short stacking energy: -227.853
Base-Backbone interact. energy: -2.442
local terms energy: -226.991440
where:
bonds (distance) C4'-P energy: -43.892
bonds (distance) P-C4' energy: -54.812
flat angles C4'-P-C4' energy: -54.305
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -48.750
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -700.510005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.510005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.883021 (E_RNA)
where:
Base-Base interactions energy: -500.759
where: short stacking energy: -202.878
Base-Backbone interact. energy: 0.753
local terms energy: -202.876750
where:
bonds (distance) C4'-P energy: -39.627
bonds (distance) P-C4' energy: -41.918
flat angles C4'-P-C4' energy: -50.875
flat angles P-C4'-P energy: -30.001
tors. eta vs tors. theta energy: -40.455
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -677.551429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.551429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.490580 (E_RNA)
where:
Base-Base interactions energy: -464.873
where: short stacking energy: -201.409
Base-Backbone interact. energy: -0.508
local terms energy: -215.109135
where:
bonds (distance) C4'-P energy: -50.063
bonds (distance) P-C4' energy: -58.209
flat angles C4'-P-C4' energy: -49.945
flat angles P-C4'-P energy: -18.152
tors. eta vs tors. theta energy: -38.739
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: 1, replica: 5
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1066.352393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.352393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.634561 (E_RNA)
where:
Base-Base interactions energy: -745.540
where: short stacking energy: -303.473
Base-Backbone interact. energy: -1.002
local terms energy: -320.092239
where:
bonds (distance) C4'-P energy: -62.419
bonds (distance) P-C4' energy: -66.704
flat angles C4'-P-C4' energy: -64.262
flat angles P-C4'-P energy: -53.031
tors. eta vs tors. theta energy: -73.676
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1045.629010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.629010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.814232 (E_RNA)
where:
Base-Base interactions energy: -723.701
where: short stacking energy: -309.076
Base-Backbone interact. energy: 1.006
local terms energy: -323.119392
where:
bonds (distance) C4'-P energy: -63.467
bonds (distance) P-C4' energy: -66.920
flat angles C4'-P-C4' energy: -74.283
flat angles P-C4'-P energy: -44.706
tors. eta vs tors. theta energy: -73.743
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1047.402859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.402859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.621200 (E_RNA)
where:
Base-Base interactions energy: -753.469
where: short stacking energy: -313.845
Base-Backbone interact. energy: -2.009
local terms energy: -292.143129
where:
bonds (distance) C4'-P energy: -50.587
bonds (distance) P-C4' energy: -57.895
flat angles C4'-P-C4' energy: -65.975
flat angles P-C4'-P energy: -42.126
tors. eta vs tors. theta energy: -75.560
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -950.683264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.683264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.793474 (E_RNA)
where:
Base-Base interactions energy: -669.672
where: short stacking energy: -279.574
Base-Backbone interact. energy: -2.951
local terms energy: -278.170633
where:
bonds (distance) C4'-P energy: -48.518
bonds (distance) P-C4' energy: -50.194
flat angles C4'-P-C4' energy: -68.639
flat angles P-C4'-P energy: -44.230
tors. eta vs tors. theta energy: -66.589
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -897.585671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.585671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.427222 (E_RNA)
where:
Base-Base interactions energy: -627.571
where: short stacking energy: -265.933
Base-Backbone interact. energy: -0.834
local terms energy: -270.022075
where:
bonds (distance) C4'-P energy: -57.349
bonds (distance) P-C4' energy: -47.627
flat angles C4'-P-C4' energy: -67.623
flat angles P-C4'-P energy: -34.697
tors. eta vs tors. theta energy: -62.727
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -880.973569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.973569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.147370 (E_RNA)
where:
Base-Base interactions energy: -600.100
where: short stacking energy: -255.132
Base-Backbone interact. energy: 2.213
local terms energy: -284.259897
where:
bonds (distance) C4'-P energy: -55.749
bonds (distance) P-C4' energy: -58.597
flat angles C4'-P-C4' energy: -66.338
flat angles P-C4'-P energy: -44.768
tors. eta vs tors. theta energy: -58.807
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -753.582324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.582324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.201688 (E_RNA)
where:
Base-Base interactions energy: -488.537
where: short stacking energy: -234.275
Base-Backbone interact. energy: 1.757
local terms energy: -267.421745
where:
bonds (distance) C4'-P energy: -50.000
bonds (distance) P-C4' energy: -65.042
flat angles C4'-P-C4' energy: -64.931
flat angles P-C4'-P energy: -37.737
tors. eta vs tors. theta energy: -49.712
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -756.740956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.740956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.726246 (E_RNA)
where:
Base-Base interactions energy: -520.159
where: short stacking energy: -210.945
Base-Backbone interact. energy: 1.004
local terms energy: -242.571606
where:
bonds (distance) C4'-P energy: -49.994
bonds (distance) P-C4' energy: -62.019
flat angles C4'-P-C4' energy: -66.245
flat angles P-C4'-P energy: -25.201
tors. eta vs tors. theta energy: -39.113
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: 9, replica: 8
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -678.690970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.690970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.338797 (E_RNA)
where:
Base-Base interactions energy: -466.727
where: short stacking energy: -194.979
Base-Backbone interact. energy: 2.383
local terms energy: -215.995071
where:
bonds (distance) C4'-P energy: -42.206
bonds (distance) P-C4' energy: -52.449
flat angles C4'-P-C4' energy: -52.809
flat angles P-C4'-P energy: -42.801
tors. eta vs tors. theta energy: -25.730
Dist. restrs. and SS energy: 1.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -699.535204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.535204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.987855 (E_RNA)
where:
Base-Base interactions energy: -461.562
where: short stacking energy: -193.108
Base-Backbone interact. energy: 1.800
local terms energy: -241.225671
where:
bonds (distance) C4'-P energy: -58.255
bonds (distance) P-C4' energy: -56.524
flat angles C4'-P-C4' energy: -49.298
flat angles P-C4'-P energy: -31.580
tors. eta vs tors. theta energy: -45.569
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1058.712056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.712056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.876132 (E_RNA)
where:
Base-Base interactions energy: -742.190
where: short stacking energy: -309.923
Base-Backbone interact. energy: -1.280
local terms energy: -315.406434
where:
bonds (distance) C4'-P energy: -55.616
bonds (distance) P-C4' energy: -67.793
flat angles C4'-P-C4' energy: -68.896
flat angles P-C4'-P energy: -47.497
tors. eta vs tors. theta energy: -75.605
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1040.654932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.654932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.800026 (E_RNA)
where:
Base-Base interactions energy: -728.954
where: short stacking energy: -291.875
Base-Backbone interact. energy: -1.814
local terms energy: -310.031635
where:
bonds (distance) C4'-P energy: -58.829
bonds (distance) P-C4' energy: -63.503
flat angles C4'-P-C4' energy: -69.794
flat angles P-C4'-P energy: -40.001
tors. eta vs tors. theta energy: -77.905
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1028.004967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.004967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.791124 (E_RNA)
where:
Base-Base interactions energy: -710.526
where: short stacking energy: -294.027
Base-Backbone interact. energy: -2.420
local terms energy: -315.845646
where:
bonds (distance) C4'-P energy: -65.070
bonds (distance) P-C4' energy: -59.957
flat angles C4'-P-C4' energy: -64.571
flat angles P-C4'-P energy: -46.583
tors. eta vs tors. theta energy: -79.665
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -943.472112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.472112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.656619 (E_RNA)
where:
Base-Base interactions energy: -658.861
where: short stacking energy: -286.128
Base-Backbone interact. energy: -1.099
local terms energy: -283.695847
where:
bonds (distance) C4'-P energy: -56.136
bonds (distance) P-C4' energy: -55.340
flat angles C4'-P-C4' energy: -64.354
flat angles P-C4'-P energy: -38.728
tors. eta vs tors. theta energy: -69.137
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -897.933259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.933259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.590058 (E_RNA)
where:
Base-Base interactions energy: -612.290
where: short stacking energy: -262.078
Base-Backbone interact. energy: 4.628
local terms energy: -290.927413
where:
bonds (distance) C4'-P energy: -59.212
bonds (distance) P-C4' energy: -67.017
flat angles C4'-P-C4' energy: -56.762
flat angles P-C4'-P energy: -37.586
tors. eta vs tors. theta energy: -70.350
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -839.628916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.628916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.076111 (E_RNA)
where:
Base-Base interactions energy: -576.435
where: short stacking energy: -236.934
Base-Backbone interact. energy: -1.972
local terms energy: -261.668554
where:
bonds (distance) C4'-P energy: -42.506
bonds (distance) P-C4' energy: -60.294
flat angles C4'-P-C4' energy: -63.664
flat angles P-C4'-P energy: -40.123
tors. eta vs tors. theta energy: -55.083
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -728.840208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.840208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.224490 (E_RNA)
where:
Base-Base interactions energy: -488.442
where: short stacking energy: -211.309
Base-Backbone interact. energy: 0.401
local terms energy: -241.184016
where:
bonds (distance) C4'-P energy: -52.512
bonds (distance) P-C4' energy: -52.710
flat angles C4'-P-C4' energy: -63.989
flat angles P-C4'-P energy: -26.135
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -711.749825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.749825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.873667 (E_RNA)
where:
Base-Base interactions energy: -482.717
where: short stacking energy: -208.810
Base-Backbone interact. energy: 1.085
local terms energy: -230.241171
where:
bonds (distance) C4'-P energy: -59.249
bonds (distance) P-C4' energy: -52.946
flat angles C4'-P-C4' energy: -62.097
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -34.494
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -725.998295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.998295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.491878 (E_RNA)
where:
Base-Base interactions energy: -489.612
where: short stacking energy: -195.384
Base-Backbone interact. energy: 1.019
local terms energy: -238.899005
where:
bonds (distance) C4'-P energy: -59.324
bonds (distance) P-C4' energy: -46.002
flat angles C4'-P-C4' energy: -53.815
flat angles P-C4'-P energy: -31.177
tors. eta vs tors. theta energy: -48.582
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -680.790450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.790450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.242448 (E_RNA)
where:
Base-Base interactions energy: -457.209
where: short stacking energy: -196.422
Base-Backbone interact. energy: -0.213
local terms energy: -223.820832
where:
bonds (distance) C4'-P energy: -50.678
bonds (distance) P-C4' energy: -64.154
flat angles C4'-P-C4' energy: -49.163
flat angles P-C4'-P energy: -26.860
tors. eta vs tors. theta energy: -32.967
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1079.810187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.810187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.128595 (E_RNA)
where:
Base-Base interactions energy: -748.771
where: short stacking energy: -322.867
Base-Backbone interact. energy: -0.572
local terms energy: -330.785832
where:
bonds (distance) C4'-P energy: -66.433
bonds (distance) P-C4' energy: -65.671
flat angles C4'-P-C4' energy: -74.384
flat angles P-C4'-P energy: -43.760
tors. eta vs tors. theta energy: -80.538
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1073.281263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.281263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.542905 (E_RNA)
where:
Base-Base interactions energy: -759.792
where: short stacking energy: -328.124
Base-Backbone interact. energy: -4.153
local terms energy: -309.597728
where:
bonds (distance) C4'-P energy: -63.373
bonds (distance) P-C4' energy: -65.472
flat angles C4'-P-C4' energy: -68.162
flat angles P-C4'-P energy: -39.774
tors. eta vs tors. theta energy: -72.817
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1016.940040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.940040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.341343 (E_RNA)
where:
Base-Base interactions energy: -726.715
where: short stacking energy: -306.684
Base-Backbone interact. energy: -2.220
local terms energy: -288.406842
where:
bonds (distance) C4'-P energy: -51.989
bonds (distance) P-C4' energy: -53.144
flat angles C4'-P-C4' energy: -70.687
flat angles P-C4'-P energy: -32.248
tors. eta vs tors. theta energy: -80.339
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -964.285835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.285835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.994374 (E_RNA)
where:
Base-Base interactions energy: -679.229
where: short stacking energy: -278.415
Base-Backbone interact. energy: -2.149
local terms energy: -283.616405
where:
bonds (distance) C4'-P energy: -52.555
bonds (distance) P-C4' energy: -54.763
flat angles C4'-P-C4' energy: -61.250
flat angles P-C4'-P energy: -42.850
tors. eta vs tors. theta energy: -72.199
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -888.590031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.590031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.145477 (E_RNA)
where:
Base-Base interactions energy: -612.004
where: short stacking energy: -255.505
Base-Backbone interact. energy: 1.672
local terms energy: -281.812971
where:
bonds (distance) C4'-P energy: -66.169
bonds (distance) P-C4' energy: -49.962
flat angles C4'-P-C4' energy: -62.636
flat angles P-C4'-P energy: -47.653
tors. eta vs tors. theta energy: -55.393
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: 6, replica: 10
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -760.995495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.995495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.685548 (E_RNA)
where:
Base-Base interactions energy: -518.776
where: short stacking energy: -222.570
Base-Backbone interact. energy: -1.438
local terms energy: -241.471914
where:
bonds (distance) C4'-P energy: -42.613
bonds (distance) P-C4' energy: -58.044
flat angles C4'-P-C4' energy: -55.636
flat angles P-C4'-P energy: -42.599
tors. eta vs tors. theta energy: -42.580
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -792.148440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.148440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.879291 (E_RNA)
where:
Base-Base interactions energy: -536.294
where: short stacking energy: -253.312
Base-Backbone interact. energy: 3.827
local terms energy: -260.412139
where:
bonds (distance) C4'-P energy: -36.951
bonds (distance) P-C4' energy: -59.642
flat angles C4'-P-C4' energy: -64.482
flat angles P-C4'-P energy: -37.866
tors. eta vs tors. theta energy: -61.471
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -714.524893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.524893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.812463 (E_RNA)
where:
Base-Base interactions energy: -465.010
where: short stacking energy: -202.690
Base-Backbone interact. energy: 0.446
local terms energy: -251.249137
where:
bonds (distance) C4'-P energy: -57.584
bonds (distance) P-C4' energy: -57.416
flat angles C4'-P-C4' energy: -60.774
flat angles P-C4'-P energy: -35.047
tors. eta vs tors. theta energy: -40.427
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -703.600535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.600535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.001649 (E_RNA)
where:
Base-Base interactions energy: -462.822
where: short stacking energy: -186.029
Base-Backbone interact. energy: -2.407
local terms energy: -239.772028
where:
bonds (distance) C4'-P energy: -59.409
bonds (distance) P-C4' energy: -43.035
flat angles C4'-P-C4' energy: -52.392
flat angles P-C4'-P energy: -39.855
tors. eta vs tors. theta energy: -45.081
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -657.866709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.866709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.282466 (E_RNA)
where:
Base-Base interactions energy: -444.185
where: short stacking energy: -190.626
Base-Backbone interact. energy: -2.823
local terms energy: -212.274942
where:
bonds (distance) C4'-P energy: -53.026
bonds (distance) P-C4' energy: -41.903
flat angles C4'-P-C4' energy: -53.716
flat angles P-C4'-P energy: -36.514
tors. eta vs tors. theta energy: -27.116
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1092.658756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.658756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.947405 (E_RNA)
where:
Base-Base interactions energy: -759.526
where: short stacking energy: -343.017
Base-Backbone interact. energy: 0.688
local terms energy: -334.109728
where:
bonds (distance) C4'-P energy: -63.036
bonds (distance) P-C4' energy: -70.895
flat angles C4'-P-C4' energy: -68.958
flat angles P-C4'-P energy: -48.555
tors. eta vs tors. theta energy: -82.665
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1066.838984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.838984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.137376 (E_RNA)
where:
Base-Base interactions energy: -733.959
where: short stacking energy: -305.395
Base-Backbone interact. energy: -3.193
local terms energy: -329.985175
where:
bonds (distance) C4'-P energy: -63.009
bonds (distance) P-C4' energy: -67.191
flat angles C4'-P-C4' energy: -74.584
flat angles P-C4'-P energy: -41.498
tors. eta vs tors. theta energy: -83.703
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1005.995406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.995406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.403741 (E_RNA)
where:
Base-Base interactions energy: -708.929
where: short stacking energy: -304.023
Base-Backbone interact. energy: -2.432
local terms energy: -295.042873
where:
bonds (distance) C4'-P energy: -61.581
bonds (distance) P-C4' energy: -62.004
flat angles C4'-P-C4' energy: -59.312
flat angles P-C4'-P energy: -39.204
tors. eta vs tors. theta energy: -72.943
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -958.037605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.037605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.878691 (E_RNA)
where:
Base-Base interactions energy: -642.267
where: short stacking energy: -284.623
Base-Backbone interact. energy: -0.594
local terms energy: -316.017645
where:
bonds (distance) C4'-P energy: -59.263
bonds (distance) P-C4' energy: -63.349
flat angles C4'-P-C4' energy: -64.533
flat angles P-C4'-P energy: -48.342
tors. eta vs tors. theta energy: -80.530
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -904.608509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.608509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.113232 (E_RNA)
where:
Base-Base interactions energy: -628.744
where: short stacking energy: -277.187
Base-Backbone interact. energy: -1.377
local terms energy: -275.991836
where:
bonds (distance) C4'-P energy: -56.796
bonds (distance) P-C4' energy: -52.486
flat angles C4'-P-C4' energy: -65.490
flat angles P-C4'-P energy: -36.699
tors. eta vs tors. theta energy: -64.521
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -776.242936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.242936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.878902 (E_RNA)
where:
Base-Base interactions energy: -515.311
where: short stacking energy: -226.004
Base-Backbone interact. energy: 1.049
local terms energy: -262.616759
where:
bonds (distance) C4'-P energy: -48.468
bonds (distance) P-C4' energy: -65.147
flat angles C4'-P-C4' energy: -62.064
flat angles P-C4'-P energy: -37.858
tors. eta vs tors. theta energy: -49.079
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -748.111302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.111302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.364435 (E_RNA)
where:
Base-Base interactions energy: -510.965
where: short stacking energy: -209.220
Base-Backbone interact. energy: -1.984
local terms energy: -235.416222
where:
bonds (distance) C4'-P energy: -57.022
bonds (distance) P-C4' energy: -48.963
flat angles C4'-P-C4' energy: -56.440
flat angles P-C4'-P energy: -39.829
tors. eta vs tors. theta energy: -33.162
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -767.822646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.822646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.424303 (E_RNA)
where:
Base-Base interactions energy: -520.763
where: short stacking energy: -228.180
Base-Backbone interact. energy: -1.278
local terms energy: -246.383773
where:
bonds (distance) C4'-P energy: -48.321
bonds (distance) P-C4' energy: -67.436
flat angles C4'-P-C4' energy: -53.294
flat angles P-C4'-P energy: -32.121
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -687.499599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.499599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.120795 (E_RNA)
where:
Base-Base interactions energy: -467.356
where: short stacking energy: -200.106
Base-Backbone interact. energy: -0.313
local terms energy: -220.452421
where:
bonds (distance) C4'-P energy: -31.192
bonds (distance) P-C4' energy: -54.371
flat angles C4'-P-C4' energy: -65.157
flat angles P-C4'-P energy: -33.182
tors. eta vs tors. theta energy: -36.551
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -653.541874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.541874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.991902 (E_RNA)
where:
Base-Base interactions energy: -442.141
where: short stacking energy: -185.160
Base-Backbone interact. energy: -2.322
local terms energy: -209.528790
where:
bonds (distance) C4'-P energy: -53.811
bonds (distance) P-C4' energy: -50.678
flat angles C4'-P-C4' energy: -52.244
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -31.124
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1078.386322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.386322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.126042 (E_RNA)
where:
Base-Base interactions energy: -751.767
where: short stacking energy: -333.779
Base-Backbone interact. energy: -0.291
local terms energy: -327.067395
where:
bonds (distance) C4'-P energy: -60.583
bonds (distance) P-C4' energy: -72.359
flat angles C4'-P-C4' energy: -66.882
flat angles P-C4'-P energy: -40.898
tors. eta vs tors. theta energy: -86.345
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1054.064013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.064013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.382052 (E_RNA)
where:
Base-Base interactions energy: -733.869
where: short stacking energy: -313.597
Base-Backbone interact. energy: -1.742
local terms energy: -318.771490
where:
bonds (distance) C4'-P energy: -61.237
bonds (distance) P-C4' energy: -57.324
flat angles C4'-P-C4' energy: -68.437
flat angles P-C4'-P energy: -46.161
tors. eta vs tors. theta energy: -85.612
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1008.887990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.887990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.610423 (E_RNA)
where:
Base-Base interactions energy: -696.364
where: short stacking energy: -287.490
Base-Backbone interact. energy: -0.026
local terms energy: -313.220114
where:
bonds (distance) C4'-P energy: -63.832
bonds (distance) P-C4' energy: -58.505
flat angles C4'-P-C4' energy: -68.401
flat angles P-C4'-P energy: -42.346
tors. eta vs tors. theta energy: -80.135
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -962.223133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.223133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.642101 (E_RNA)
where:
Base-Base interactions energy: -662.651
where: short stacking energy: -300.541
Base-Backbone interact. energy: -1.847
local terms energy: -298.144987
where:
bonds (distance) C4'-P energy: -51.456
bonds (distance) P-C4' energy: -53.454
flat angles C4'-P-C4' energy: -70.915
flat angles P-C4'-P energy: -45.313
tors. eta vs tors. theta energy: -77.007
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -915.808272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.808272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.520487 (E_RNA)
where:
Base-Base interactions energy: -639.423
where: short stacking energy: -270.522
Base-Backbone interact. energy: 4.247
local terms energy: -285.344717
where:
bonds (distance) C4'-P energy: -44.991
bonds (distance) P-C4' energy: -56.143
flat angles C4'-P-C4' energy: -66.752
flat angles P-C4'-P energy: -51.386
tors. eta vs tors. theta energy: -66.072
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: 6, replica: 10
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -831.103115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.103115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.898327 (E_RNA)
where:
Base-Base interactions energy: -564.936
where: short stacking energy: -248.437
Base-Backbone interact. energy: 0.685
local terms energy: -267.647458
where:
bonds (distance) C4'-P energy: -57.370
bonds (distance) P-C4' energy: -54.595
flat angles C4'-P-C4' energy: -64.688
flat angles P-C4'-P energy: -28.994
tors. eta vs tors. theta energy: -62.000
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -721.741642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.741642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.313175 (E_RNA)
where:
Base-Base interactions energy: -468.773
where: short stacking energy: -194.042
Base-Backbone interact. energy: -0.951
local terms energy: -252.589421
where:
bonds (distance) C4'-P energy: -60.315
bonds (distance) P-C4' energy: -59.200
flat angles C4'-P-C4' energy: -62.867
flat angles P-C4'-P energy: -37.386
tors. eta vs tors. theta energy: -32.822
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -715.540371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.540371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.368773 (E_RNA)
where:
Base-Base interactions energy: -471.139
where: short stacking energy: -203.998
Base-Backbone interact. energy: -1.564
local terms energy: -243.665165
where:
bonds (distance) C4'-P energy: -54.048
bonds (distance) P-C4' energy: -55.613
flat angles C4'-P-C4' energy: -54.315
flat angles P-C4'-P energy: -33.336
tors. eta vs tors. theta energy: -46.353
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -710.694393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.694393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.460650 (E_RNA)
where:
Base-Base interactions energy: -480.312
where: short stacking energy: -206.803
Base-Backbone interact. energy: -1.554
local terms energy: -230.595020
where:
bonds (distance) C4'-P energy: -51.687
bonds (distance) P-C4' energy: -59.006
flat angles C4'-P-C4' energy: -51.993
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -42.008
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -634.445478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.445478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.175035 (E_RNA)
where:
Base-Base interactions energy: -431.353
where: short stacking energy: -180.909
Base-Backbone interact. energy: 4.110
local terms energy: -207.932841
where:
bonds (distance) C4'-P energy: -57.407
bonds (distance) P-C4' energy: -38.180
flat angles C4'-P-C4' energy: -50.878
flat angles P-C4'-P energy: -31.362
tors. eta vs tors. theta energy: -30.105
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1083.747309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.747309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.324266 (E_RNA)
where:
Base-Base interactions energy: -768.279
where: short stacking energy: -317.119
Base-Backbone interact. energy: -1.304
local terms energy: -315.741714
where:
bonds (distance) C4'-P energy: -66.836
bonds (distance) P-C4' energy: -60.345
flat angles C4'-P-C4' energy: -68.560
flat angles P-C4'-P energy: -38.369
tors. eta vs tors. theta energy: -81.632
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1039.666065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.666065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.473490 (E_RNA)
where:
Base-Base interactions energy: -717.845
where: short stacking energy: -306.926
Base-Backbone interact. energy: -2.234
local terms energy: -320.394478
where:
bonds (distance) C4'-P energy: -72.835
bonds (distance) P-C4' energy: -61.603
flat angles C4'-P-C4' energy: -65.565
flat angles P-C4'-P energy: -38.261
tors. eta vs tors. theta energy: -82.130
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1030.612829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.612829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.065958 (E_RNA)
where:
Base-Base interactions energy: -725.385
where: short stacking energy: -294.923
Base-Backbone interact. energy: -0.036
local terms energy: -305.645532
where:
bonds (distance) C4'-P energy: -58.672
bonds (distance) P-C4' energy: -62.451
flat angles C4'-P-C4' energy: -62.938
flat angles P-C4'-P energy: -44.765
tors. eta vs tors. theta energy: -76.819
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -945.080305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.080305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.128671 (E_RNA)
where:
Base-Base interactions energy: -648.755
where: short stacking energy: -262.860
Base-Backbone interact. energy: 2.210
local terms energy: -299.583769
where:
bonds (distance) C4'-P energy: -61.264
bonds (distance) P-C4' energy: -60.662
flat angles C4'-P-C4' energy: -66.002
flat angles P-C4'-P energy: -48.070
tors. eta vs tors. theta energy: -63.586
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -905.274732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.274732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.448146 (E_RNA)
where:
Base-Base interactions energy: -645.582
where: short stacking energy: -281.444
Base-Backbone interact. energy: 1.990
local terms energy: -261.855478
where:
bonds (distance) C4'-P energy: -48.825
bonds (distance) P-C4' energy: -47.781
flat angles C4'-P-C4' energy: -61.702
flat angles P-C4'-P energy: -41.969
tors. eta vs tors. theta energy: -61.578
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -833.077717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.077717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.211634 (E_RNA)
where:
Base-Base interactions energy: -574.528
where: short stacking energy: -247.294
Base-Backbone interact. energy: -1.009
local terms energy: -259.674495
where:
bonds (distance) C4'-P energy: -49.430
bonds (distance) P-C4' energy: -48.716
flat angles C4'-P-C4' energy: -65.018
flat angles P-C4'-P energy: -34.708
tors. eta vs tors. theta energy: -61.803
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -735.206328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.206328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.704403 (E_RNA)
where:
Base-Base interactions energy: -507.704
where: short stacking energy: -201.648
Base-Backbone interact. energy: -2.396
local terms energy: -225.604121
where:
bonds (distance) C4'-P energy: -52.499
bonds (distance) P-C4' energy: -55.266
flat angles C4'-P-C4' energy: -50.930
flat angles P-C4'-P energy: -28.041
tors. eta vs tors. theta energy: -38.868
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -697.703078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.703078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.674143 (E_RNA)
where:
Base-Base interactions energy: -468.483
where: short stacking energy: -207.848
Base-Backbone interact. energy: 0.118
local terms energy: -230.308480
where:
bonds (distance) C4'-P energy: -58.597
bonds (distance) P-C4' energy: -57.199
flat angles C4'-P-C4' energy: -47.835
flat angles P-C4'-P energy: -36.402
tors. eta vs tors. theta energy: -30.276
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -737.427740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.427740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.441022 (E_RNA)
where:
Base-Base interactions energy: -506.045
where: short stacking energy: -222.166
Base-Backbone interact. energy: 5.008
local terms energy: -237.403860
where:
bonds (distance) C4'-P energy: -46.290
bonds (distance) P-C4' energy: -54.371
flat angles C4'-P-C4' energy: -55.403
flat angles P-C4'-P energy: -35.874
tors. eta vs tors. theta energy: -45.466
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -654.251012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.251012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.267847 (E_RNA)
where:
Base-Base interactions energy: -443.128
where: short stacking energy: -176.484
Base-Backbone interact. energy: 3.153
local terms energy: -215.292289
where:
bonds (distance) C4'-P energy: -46.058
bonds (distance) P-C4' energy: -57.409
flat angles C4'-P-C4' energy: -41.295
flat angles P-C4'-P energy: -35.809
tors. eta vs tors. theta energy: -34.721
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1063.285292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.285292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.937178 (E_RNA)
where:
Base-Base interactions energy: -734.391
where: short stacking energy: -311.890
Base-Backbone interact. energy: -2.745
local terms energy: -329.800924
where:
bonds (distance) C4'-P energy: -60.004
bonds (distance) P-C4' energy: -70.724
flat angles C4'-P-C4' energy: -71.144
flat angles P-C4'-P energy: -46.148
tors. eta vs tors. theta energy: -81.781
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: 6
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1069.395434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.395434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.797204 (E_RNA)
where:
Base-Base interactions energy: -762.054
where: short stacking energy: -313.030
Base-Backbone interact. energy: -1.358
local terms energy: -306.385550
where:
bonds (distance) C4'-P energy: -62.384
bonds (distance) P-C4' energy: -63.523
flat angles C4'-P-C4' energy: -67.803
flat angles P-C4'-P energy: -35.723
tors. eta vs tors. theta energy: -76.952
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1023.507814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.507814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.700415 (E_RNA)
where:
Base-Base interactions energy: -752.818
where: short stacking energy: -311.109
Base-Backbone interact. energy: 3.816
local terms energy: -274.698031
where:
bonds (distance) C4'-P energy: -52.295
bonds (distance) P-C4' energy: -47.089
flat angles C4'-P-C4' energy: -56.769
flat angles P-C4'-P energy: -43.215
tors. eta vs tors. theta energy: -75.330
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -929.325106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.325106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.814651 (E_RNA)
where:
Base-Base interactions energy: -642.451
where: short stacking energy: -268.657
Base-Backbone interact. energy: -1.404
local terms energy: -285.959382
where:
bonds (distance) C4'-P energy: -56.940
bonds (distance) P-C4' energy: -58.498
flat angles C4'-P-C4' energy: -66.706
flat angles P-C4'-P energy: -46.798
tors. eta vs tors. theta energy: -57.018
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -893.907215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.907215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.227759 (E_RNA)
where:
Base-Base interactions energy: -622.227
where: short stacking energy: -255.566
Base-Backbone interact. energy: -2.016
local terms energy: -269.984812
where:
bonds (distance) C4'-P energy: -57.559
bonds (distance) P-C4' energy: -51.893
flat angles C4'-P-C4' energy: -67.012
flat angles P-C4'-P energy: -35.349
tors. eta vs tors. theta energy: -58.172
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -822.855659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.855659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.118657 (E_RNA)
where:
Base-Base interactions energy: -567.041
where: short stacking energy: -245.462
Base-Backbone interact. energy: 0.103
local terms energy: -256.180203
where:
bonds (distance) C4'-P energy: -52.239
bonds (distance) P-C4' energy: -53.972
flat angles C4'-P-C4' energy: -54.387
flat angles P-C4'-P energy: -36.136
tors. eta vs tors. theta energy: -59.445
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -751.672261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.672261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.951809 (E_RNA)
where:
Base-Base interactions energy: -494.951
where: short stacking energy: -221.555
Base-Backbone interact. energy: 7.396
local terms energy: -264.396622
where:
bonds (distance) C4'-P energy: -59.219
bonds (distance) P-C4' energy: -58.472
flat angles C4'-P-C4' energy: -52.481
flat angles P-C4'-P energy: -45.594
tors. eta vs tors. theta energy: -48.630
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -791.075151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.075151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.533569 (E_RNA)
where:
Base-Base interactions energy: -544.210
where: short stacking energy: -247.553
Base-Backbone interact. energy: -0.393
local terms energy: -246.931290
where:
bonds (distance) C4'-P energy: -43.440
bonds (distance) P-C4' energy: -52.165
flat angles C4'-P-C4' energy: -66.133
flat angles P-C4'-P energy: -29.576
tors. eta vs tors. theta energy: -55.617
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -685.271103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.271103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.789051 (E_RNA)
where:
Base-Base interactions energy: -436.417
where: short stacking energy: -197.124
Base-Backbone interact. energy: -2.261
local terms energy: -247.110303
where:
bonds (distance) C4'-P energy: -50.627
bonds (distance) P-C4' energy: -49.897
flat angles C4'-P-C4' energy: -57.134
flat angles P-C4'-P energy: -47.521
tors. eta vs tors. theta energy: -41.932
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -662.764421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.764421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.563488 (E_RNA)
where:
Base-Base interactions energy: -452.406
where: short stacking energy: -183.527
Base-Backbone interact. energy: 0.785
local terms energy: -211.942941
where:
bonds (distance) C4'-P energy: -41.977
bonds (distance) P-C4' energy: -59.665
flat angles C4'-P-C4' energy: -49.602
flat angles P-C4'-P energy: -33.101
tors. eta vs tors. theta energy: -27.598
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1092.863824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.863824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.262484 (E_RNA)
where:
Base-Base interactions energy: -756.577
where: short stacking energy: -310.675
Base-Backbone interact. energy: -4.948
local terms energy: -331.737845
where:
bonds (distance) C4'-P energy: -76.921
bonds (distance) P-C4' energy: -57.735
flat angles C4'-P-C4' energy: -69.762
flat angles P-C4'-P energy: -48.077
tors. eta vs tors. theta energy: -79.243
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1050.078635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.279605 (E_RNA)
where:
Base-Base interactions energy: -734.774
where: short stacking energy: -313.944
Base-Backbone interact. energy: -2.324
local terms energy: -313.181525
where:
bonds (distance) C4'-P energy: -49.818
bonds (distance) P-C4' energy: -69.605
flat angles C4'-P-C4' energy: -68.121
flat angles P-C4'-P energy: -49.319
tors. eta vs tors. theta energy: -76.319
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -984.276877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.276877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.656910 (E_RNA)
where:
Base-Base interactions energy: -682.798
where: short stacking energy: -289.536
Base-Backbone interact. energy: 0.228
local terms energy: -302.086203
where:
bonds (distance) C4'-P energy: -52.670
bonds (distance) P-C4' energy: -66.823
flat angles C4'-P-C4' energy: -67.710
flat angles P-C4'-P energy: -44.070
tors. eta vs tors. theta energy: -70.814
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -984.811425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.811425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.187754 (E_RNA)
where:
Base-Base interactions energy: -690.721
where: short stacking energy: -292.854
Base-Backbone interact. energy: -2.127
local terms energy: -292.339245
where:
bonds (distance) C4'-P energy: -48.278
bonds (distance) P-C4' energy: -58.014
flat angles C4'-P-C4' energy: -59.994
flat angles P-C4'-P energy: -47.040
tors. eta vs tors. theta energy: -79.014
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -862.885395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.885395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.737593 (E_RNA)
where:
Base-Base interactions energy: -585.593
where: short stacking energy: -262.202
Base-Backbone interact. energy: -0.968
local terms energy: -279.176479
where:
bonds (distance) C4'-P energy: -57.243
bonds (distance) P-C4' energy: -66.726
flat angles C4'-P-C4' energy: -62.459
flat angles P-C4'-P energy: -31.434
tors. eta vs tors. theta energy: -61.314
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -859.837010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.837010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.059199 (E_RNA)
where:
Base-Base interactions energy: -596.459
where: short stacking energy: -263.745
Base-Backbone interact. energy: -1.962
local terms energy: -261.637750
where:
bonds (distance) C4'-P energy: -55.376
bonds (distance) P-C4' energy: -58.469
flat angles C4'-P-C4' energy: -51.912
flat angles P-C4'-P energy: -39.361
tors. eta vs tors. theta energy: -56.519
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -802.614387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.614387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.744222 (E_RNA)
where:
Base-Base interactions energy: -526.933
where: short stacking energy: -234.246
Base-Backbone interact. energy: -1.718
local terms energy: -275.093868
where:
bonds (distance) C4'-P energy: -67.284
bonds (distance) P-C4' energy: -51.335
flat angles C4'-P-C4' energy: -64.892
flat angles P-C4'-P energy: -44.983
tors. eta vs tors. theta energy: -46.600
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: 8, replica: 3
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -710.400891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.400891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.270970 (E_RNA)
where:
Base-Base interactions energy: -458.193
where: short stacking energy: -194.636
Base-Backbone interact. energy: -0.976
local terms energy: -253.102246
where:
bonds (distance) C4'-P energy: -62.263
bonds (distance) P-C4' energy: -61.314
flat angles C4'-P-C4' energy: -49.359
flat angles P-C4'-P energy: -39.604
tors. eta vs tors. theta energy: -40.562
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: 9, replica: 8
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -688.475110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.475110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.786813 (E_RNA)
where:
Base-Base interactions energy: -455.752
where: short stacking energy: -174.789
Base-Backbone interact. energy: 0.454
local terms energy: -233.488836
where:
bonds (distance) C4'-P energy: -53.129
bonds (distance) P-C4' energy: -68.829
flat angles C4'-P-C4' energy: -49.643
flat angles P-C4'-P energy: -32.234
tors. eta vs tors. theta energy: -29.654
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -654.258246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.258246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.050180 (E_RNA)
where:
Base-Base interactions energy: -427.353
where: short stacking energy: -181.391
Base-Backbone interact. energy: -1.429
local terms energy: -227.268267
where:
bonds (distance) C4'-P energy: -53.197
bonds (distance) P-C4' energy: -60.806
flat angles C4'-P-C4' energy: -58.355
flat angles P-C4'-P energy: -29.859
tors. eta vs tors. theta energy: -25.051
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1070.668551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.668551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.114165 (E_RNA)
where:
Base-Base interactions energy: -744.560
where: short stacking energy: -315.135
Base-Backbone interact. energy: -2.205
local terms energy: -324.349471
where:
bonds (distance) C4'-P energy: -65.133
bonds (distance) P-C4' energy: -64.727
flat angles C4'-P-C4' energy: -71.686
flat angles P-C4'-P energy: -42.879
tors. eta vs tors. theta energy: -79.924
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1043.540179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.540179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.155979 (E_RNA)
where:
Base-Base interactions energy: -693.227
where: short stacking energy: -297.385
Base-Backbone interact. energy: -1.486
local terms energy: -349.442319
where:
bonds (distance) C4'-P energy: -64.289
bonds (distance) P-C4' energy: -73.123
flat angles C4'-P-C4' energy: -78.311
flat angles P-C4'-P energy: -54.812
tors. eta vs tors. theta energy: -78.907
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -988.829321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.829321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.171625 (E_RNA)
where:
Base-Base interactions energy: -689.406
where: short stacking energy: -290.391
Base-Backbone interact. energy: -1.007
local terms energy: -298.758182
where:
bonds (distance) C4'-P energy: -60.974
bonds (distance) P-C4' energy: -59.513
flat angles C4'-P-C4' energy: -69.042
flat angles P-C4'-P energy: -45.526
tors. eta vs tors. theta energy: -63.703
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -971.591620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.591620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.485062 (E_RNA)
where:
Base-Base interactions energy: -691.766
where: short stacking energy: -292.182
Base-Backbone interact. energy: -1.062
local terms energy: -279.656730
where:
bonds (distance) C4'-P energy: -59.024
bonds (distance) P-C4' energy: -51.234
flat angles C4'-P-C4' energy: -65.598
flat angles P-C4'-P energy: -31.619
tors. eta vs tors. theta energy: -72.181
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -847.096036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.096036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.220405 (E_RNA)
where:
Base-Base interactions energy: -563.243
where: short stacking energy: -249.797
Base-Backbone interact. energy: 1.371
local terms energy: -285.348975
where:
bonds (distance) C4'-P energy: -57.038
bonds (distance) P-C4' energy: -56.374
flat angles C4'-P-C4' energy: -69.017
flat angles P-C4'-P energy: -48.429
tors. eta vs tors. theta energy: -54.491
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -832.873188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.873188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.100876 (E_RNA)
where:
Base-Base interactions energy: -547.436
where: short stacking energy: -249.624
Base-Backbone interact. energy: 1.268
local terms energy: -286.932344
where:
bonds (distance) C4'-P energy: -67.994
bonds (distance) P-C4' energy: -57.358
flat angles C4'-P-C4' energy: -58.545
flat angles P-C4'-P energy: -40.504
tors. eta vs tors. theta energy: -62.532
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -808.652729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.652729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.413080 (E_RNA)
where:
Base-Base interactions energy: -536.405
where: short stacking energy: -241.839
Base-Backbone interact. energy: -1.699
local terms energy: -271.309391
where:
bonds (distance) C4'-P energy: -50.636
bonds (distance) P-C4' energy: -63.072
flat angles C4'-P-C4' energy: -53.787
flat angles P-C4'-P energy: -46.248
tors. eta vs tors. theta energy: -57.566
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -711.413489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.413489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.127960 (E_RNA)
where:
Base-Base interactions energy: -485.365
where: short stacking energy: -207.894
Base-Backbone interact. energy: -0.865
local terms energy: -225.897288
where:
bonds (distance) C4'-P energy: -42.944
bonds (distance) P-C4' energy: -59.808
flat angles C4'-P-C4' energy: -56.505
flat angles P-C4'-P energy: -35.109
tors. eta vs tors. theta energy: -31.531
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -718.964546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.964546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.518094 (E_RNA)
where:
Base-Base interactions energy: -479.304
where: short stacking energy: -221.352
Base-Backbone interact. energy: -1.429
local terms energy: -238.785389
where:
bonds (distance) C4'-P energy: -49.788
bonds (distance) P-C4' energy: -51.163
flat angles C4'-P-C4' energy: -46.941
flat angles P-C4'-P energy: -40.499
tors. eta vs tors. theta energy: -50.394
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -657.597220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.597220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.163727 (E_RNA)
where:
Base-Base interactions energy: -442.498
where: short stacking energy: -200.067
Base-Backbone interact. energy: 1.078
local terms energy: -216.744389
where:
bonds (distance) C4'-P energy: -49.681
bonds (distance) P-C4' energy: -60.763
flat angles C4'-P-C4' energy: -51.435
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -31.774
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1044.173941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.173941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.465708 (E_RNA)
where:
Base-Base interactions energy: -724.019
where: short stacking energy: -319.160
Base-Backbone interact. energy: -1.302
local terms energy: -319.145049
where:
bonds (distance) C4'-P energy: -69.731
bonds (distance) P-C4' energy: -60.024
flat angles C4'-P-C4' energy: -72.750
flat angles P-C4'-P energy: -36.939
tors. eta vs tors. theta energy: -79.701
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1056.813954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.813954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.105079 (E_RNA)
where:
Base-Base interactions energy: -738.369
where: short stacking energy: -305.610
Base-Backbone interact. energy: -3.159
local terms energy: -315.576662
where:
bonds (distance) C4'-P energy: -61.062
bonds (distance) P-C4' energy: -67.331
flat angles C4'-P-C4' energy: -62.451
flat angles P-C4'-P energy: -43.776
tors. eta vs tors. theta energy: -80.958
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -972.515878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.515878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.879139 (E_RNA)
where:
Base-Base interactions energy: -675.473
where: short stacking energy: -285.076
Base-Backbone interact. energy: -1.987
local terms energy: -295.419465
where:
bonds (distance) C4'-P energy: -54.983
bonds (distance) P-C4' energy: -57.573
flat angles C4'-P-C4' energy: -67.024
flat angles P-C4'-P energy: -40.368
tors. eta vs tors. theta energy: -75.471
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -972.126712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.126712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.388846 (E_RNA)
where:
Base-Base interactions energy: -682.421
where: short stacking energy: -278.906
Base-Backbone interact. energy: -1.712
local terms energy: -288.256169
where:
bonds (distance) C4'-P energy: -59.409
bonds (distance) P-C4' energy: -58.332
flat angles C4'-P-C4' energy: -57.429
flat angles P-C4'-P energy: -48.645
tors. eta vs tors. theta energy: -64.442
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -854.480066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.480066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.671935 (E_RNA)
where:
Base-Base interactions energy: -565.918
where: short stacking energy: -248.033
Base-Backbone interact. energy: -0.929
local terms energy: -287.824407
where:
bonds (distance) C4'-P energy: -59.897
bonds (distance) P-C4' energy: -63.259
flat angles C4'-P-C4' energy: -59.291
flat angles P-C4'-P energy: -49.656
tors. eta vs tors. theta energy: -55.722
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -838.980980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.980980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.292614 (E_RNA)
where:
Base-Base interactions energy: -558.885
where: short stacking energy: -235.549
Base-Backbone interact. energy: 0.650
local terms energy: -281.057534
where:
bonds (distance) C4'-P energy: -51.288
bonds (distance) P-C4' energy: -55.970
flat angles C4'-P-C4' energy: -62.395
flat angles P-C4'-P energy: -48.193
tors. eta vs tors. theta energy: -63.210
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -825.421941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.421941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.682896 (E_RNA)
where:
Base-Base interactions energy: -585.650
where: short stacking energy: -245.238
Base-Backbone interact. energy: -0.499
local terms energy: -241.534354
where:
bonds (distance) C4'-P energy: -56.659
bonds (distance) P-C4' energy: -51.146
flat angles C4'-P-C4' energy: -54.851
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -57.232
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -715.475941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.475941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.233814 (E_RNA)
where:
Base-Base interactions energy: -501.833
where: short stacking energy: -208.483
Base-Backbone interact. energy: 2.406
local terms energy: -216.806453
where:
bonds (distance) C4'-P energy: -51.224
bonds (distance) P-C4' energy: -59.132
flat angles C4'-P-C4' energy: -42.106
flat angles P-C4'-P energy: -29.894
tors. eta vs tors. theta energy: -34.451
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -699.625952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.625952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.200744 (E_RNA)
where:
Base-Base interactions energy: -479.187
where: short stacking energy: -232.010
Base-Backbone interact. energy: 3.709
local terms energy: -225.722702
where:
bonds (distance) C4'-P energy: -39.485
bonds (distance) P-C4' energy: -57.959
flat angles C4'-P-C4' energy: -52.727
flat angles P-C4'-P energy: -29.209
tors. eta vs tors. theta energy: -46.343
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -659.346523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.346523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.314933 (E_RNA)
where:
Base-Base interactions energy: -459.243
where: short stacking energy: -190.919
Base-Backbone interact. energy: 0.310
local terms energy: -201.382462
where:
bonds (distance) C4'-P energy: -33.450
bonds (distance) P-C4' energy: -53.074
flat angles C4'-P-C4' energy: -55.086
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -33.424
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1040.264813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.264813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.452494 (E_RNA)
where:
Base-Base interactions energy: -738.910
where: short stacking energy: -308.511
Base-Backbone interact. energy: -3.215
local terms energy: -298.327984
where:
bonds (distance) C4'-P energy: -53.999
bonds (distance) P-C4' energy: -51.460
flat angles C4'-P-C4' energy: -76.994
flat angles P-C4'-P energy: -41.647
tors. eta vs tors. theta energy: -74.228
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1073.576825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.576825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.841540 (E_RNA)
where:
Base-Base interactions energy: -753.470
where: short stacking energy: -316.544
Base-Backbone interact. energy: -3.306
local terms energy: -317.065355
where:
bonds (distance) C4'-P energy: -62.689
bonds (distance) P-C4' energy: -62.119
flat angles C4'-P-C4' energy: -72.158
flat angles P-C4'-P energy: -35.815
tors. eta vs tors. theta energy: -84.284
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1002.517734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.517734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.031378 (E_RNA)
where:
Base-Base interactions energy: -699.875
where: short stacking energy: -287.382
Base-Backbone interact. energy: -0.490
local terms energy: -302.666264
where:
bonds (distance) C4'-P energy: -60.075
bonds (distance) P-C4' energy: -66.812
flat angles C4'-P-C4' energy: -63.909
flat angles P-C4'-P energy: -39.934
tors. eta vs tors. theta energy: -71.937
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -962.942878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.942878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.064682 (E_RNA)
where:
Base-Base interactions energy: -662.268
where: short stacking energy: -285.137
Base-Backbone interact. energy: 1.083
local terms energy: -301.879981
where:
bonds (distance) C4'-P energy: -67.471
bonds (distance) P-C4' energy: -62.272
flat angles C4'-P-C4' energy: -67.111
flat angles P-C4'-P energy: -31.804
tors. eta vs tors. theta energy: -73.222
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -844.320239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.320239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.678694 (E_RNA)
where:
Base-Base interactions energy: -568.502
where: short stacking energy: -232.315
Base-Backbone interact. energy: -1.184
local terms energy: -274.992501
where:
bonds (distance) C4'-P energy: -58.420
bonds (distance) P-C4' energy: -68.037
flat angles C4'-P-C4' energy: -63.093
flat angles P-C4'-P energy: -32.663
tors. eta vs tors. theta energy: -52.780
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -848.989945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.989945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.641891 (E_RNA)
where:
Base-Base interactions energy: -565.023
where: short stacking energy: -256.653
Base-Backbone interact. energy: -0.548
local terms energy: -284.070074
where:
bonds (distance) C4'-P energy: -55.849
bonds (distance) P-C4' energy: -51.822
flat angles C4'-P-C4' energy: -64.960
flat angles P-C4'-P energy: -40.068
tors. eta vs tors. theta energy: -71.372
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -825.627807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.627807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.944039 (E_RNA)
where:
Base-Base interactions energy: -552.642
where: short stacking energy: -239.289
Base-Backbone interact. energy: -2.345
local terms energy: -270.957361
where:
bonds (distance) C4'-P energy: -60.285
bonds (distance) P-C4' energy: -49.113
flat angles C4'-P-C4' energy: -64.343
flat angles P-C4'-P energy: -41.637
tors. eta vs tors. theta energy: -55.580
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -708.390664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.390664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.235918 (E_RNA)
where:
Base-Base interactions energy: -483.569
where: short stacking energy: -216.488
Base-Backbone interact. energy: 3.127
local terms energy: -228.794442
where:
bonds (distance) C4'-P energy: -58.455
bonds (distance) P-C4' energy: -51.835
flat angles C4'-P-C4' energy: -59.815
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -39.759
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -696.598161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.598161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.726359 (E_RNA)
where:
Base-Base interactions energy: -471.312
where: short stacking energy: -213.086
Base-Backbone interact. energy: -0.052
local terms energy: -228.362100
where:
bonds (distance) C4'-P energy: -52.124
bonds (distance) P-C4' energy: -58.585
flat angles C4'-P-C4' energy: -50.373
flat angles P-C4'-P energy: -31.942
tors. eta vs tors. theta energy: -35.339
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: 10, replica: 4
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -647.236360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.236360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.111457 (E_RNA)
where:
Base-Base interactions energy: -435.975
where: short stacking energy: -192.479
Base-Backbone interact. energy: -1.609
local terms energy: -210.527196
where:
bonds (distance) C4'-P energy: -39.470
bonds (distance) P-C4' energy: -52.325
flat angles C4'-P-C4' energy: -53.936
flat angles P-C4'-P energy: -30.671
tors. eta vs tors. theta energy: -34.125
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1083.660018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.660018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.106044 (E_RNA)
where:
Base-Base interactions energy: -762.687
where: short stacking energy: -305.456
Base-Backbone interact. energy: -0.497
local terms energy: -320.921698
where:
bonds (distance) C4'-P energy: -67.389
bonds (distance) P-C4' energy: -65.376
flat angles C4'-P-C4' energy: -70.646
flat angles P-C4'-P energy: -33.934
tors. eta vs tors. theta energy: -83.577
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1030.465180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.465180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.693233 (E_RNA)
where:
Base-Base interactions energy: -700.170
where: short stacking energy: -304.158
Base-Backbone interact. energy: -1.090
local terms energy: -329.432938
where:
bonds (distance) C4'-P energy: -65.457
bonds (distance) P-C4' energy: -62.587
flat angles C4'-P-C4' energy: -72.753
flat angles P-C4'-P energy: -41.070
tors. eta vs tors. theta energy: -87.565
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: 9
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -992.676792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.676792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.257265 (E_RNA)
where:
Base-Base interactions energy: -679.693
where: short stacking energy: -281.415
Base-Backbone interact. energy: -0.686
local terms energy: -312.878659
where:
bonds (distance) C4'-P energy: -67.395
bonds (distance) P-C4' energy: -60.661
flat angles C4'-P-C4' energy: -68.390
flat angles P-C4'-P energy: -47.765
tors. eta vs tors. theta energy: -68.667
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1004.867993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.867993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.332209 (E_RNA)
where:
Base-Base interactions energy: -704.302
where: short stacking energy: -303.714
Base-Backbone interact. energy: -1.606
local terms energy: -299.424529
where:
bonds (distance) C4'-P energy: -56.444
bonds (distance) P-C4' energy: -63.481
flat angles C4'-P-C4' energy: -59.982
flat angles P-C4'-P energy: -34.375
tors. eta vs tors. theta energy: -85.143
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -876.337146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.337146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.113031 (E_RNA)
where:
Base-Base interactions energy: -594.063
where: short stacking energy: -255.210
Base-Backbone interact. energy: -1.100
local terms energy: -283.950339
where:
bonds (distance) C4'-P energy: -57.103
bonds (distance) P-C4' energy: -57.933
flat angles C4'-P-C4' energy: -58.909
flat angles P-C4'-P energy: -53.261
tors. eta vs tors. theta energy: -56.745
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -822.264386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.264386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.650714 (E_RNA)
where:
Base-Base interactions energy: -563.895
where: short stacking energy: -231.202
Base-Backbone interact. energy: 2.139
local terms energy: -260.894695
where:
bonds (distance) C4'-P energy: -54.922
bonds (distance) P-C4' energy: -54.058
flat angles C4'-P-C4' energy: -66.303
flat angles P-C4'-P energy: -29.780
tors. eta vs tors. theta energy: -55.832
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -801.192092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.192092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.516648 (E_RNA)
where:
Base-Base interactions energy: -551.139
where: short stacking energy: -224.853
Base-Backbone interact. energy: -2.119
local terms energy: -248.258598
where:
bonds (distance) C4'-P energy: -55.848
bonds (distance) P-C4' energy: -54.150
flat angles C4'-P-C4' energy: -52.072
flat angles P-C4'-P energy: -33.114
tors. eta vs tors. theta energy: -53.076
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -698.029412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.029412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.404371 (E_RNA)
where:
Base-Base interactions energy: -465.206
where: short stacking energy: -202.590
Base-Backbone interact. energy: -1.613
local terms energy: -231.585452
where:
bonds (distance) C4'-P energy: -44.441
bonds (distance) P-C4' energy: -58.908
flat angles C4'-P-C4' energy: -66.188
flat angles P-C4'-P energy: -33.827
tors. eta vs tors. theta energy: -28.221
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -677.359195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.359195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.195801 (E_RNA)
where:
Base-Base interactions energy: -450.956
where: short stacking energy: -206.370
Base-Backbone interact. energy: -0.774
local terms energy: -226.466790
where:
bonds (distance) C4'-P energy: -49.665
bonds (distance) P-C4' energy: -56.112
flat angles C4'-P-C4' energy: -55.607
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -39.936
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: 10, replica: 4
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -658.229495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.229495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.281396 (E_RNA)
where:
Base-Base interactions energy: -438.580
where: short stacking energy: -190.004
Base-Backbone interact. energy: 0.451
local terms energy: -221.151937
where:
bonds (distance) C4'-P energy: -42.391
bonds (distance) P-C4' energy: -51.447
flat angles C4'-P-C4' energy: -52.661
flat angles P-C4'-P energy: -40.576
tors. eta vs tors. theta energy: -34.078
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1097.677502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.677502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.121837 (E_RNA)
where:
Base-Base interactions energy: -752.491
where: short stacking energy: -299.022
Base-Backbone interact. energy: -0.442
local terms energy: -345.188611
where:
bonds (distance) C4'-P energy: -67.349
bonds (distance) P-C4' energy: -70.982
flat angles C4'-P-C4' energy: -68.981
flat angles P-C4'-P energy: -51.404
tors. eta vs tors. theta energy: -86.473
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1068.487909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.487909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.911486 (E_RNA)
where:
Base-Base interactions energy: -728.804
where: short stacking energy: -328.631
Base-Backbone interact. energy: -2.993
local terms energy: -337.114414
where:
bonds (distance) C4'-P energy: -67.659
bonds (distance) P-C4' energy: -60.373
flat angles C4'-P-C4' energy: -68.486
flat angles P-C4'-P energy: -49.968
tors. eta vs tors. theta energy: -90.628
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -997.294480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.294480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.790130 (E_RNA)
where:
Base-Base interactions energy: -695.416
where: short stacking energy: -309.510
Base-Backbone interact. energy: -0.093
local terms energy: -302.281432
where:
bonds (distance) C4'-P energy: -57.407
bonds (distance) P-C4' energy: -59.714
flat angles C4'-P-C4' energy: -69.521
flat angles P-C4'-P energy: -43.165
tors. eta vs tors. theta energy: -72.474
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -975.180036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.180036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.743671 (E_RNA)
where:
Base-Base interactions energy: -681.053
where: short stacking energy: -302.187
Base-Backbone interact. energy: -2.203
local terms energy: -292.488121
where:
bonds (distance) C4'-P energy: -58.447
bonds (distance) P-C4' energy: -58.507
flat angles C4'-P-C4' energy: -69.088
flat angles P-C4'-P energy: -29.233
tors. eta vs tors. theta energy: -77.212
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -895.945252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.945252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.482129 (E_RNA)
where:
Base-Base interactions energy: -622.668
where: short stacking energy: -262.332
Base-Backbone interact. energy: 4.537
local terms energy: -280.351581
where:
bonds (distance) C4'-P energy: -53.766
bonds (distance) P-C4' energy: -63.142
flat angles C4'-P-C4' energy: -64.714
flat angles P-C4'-P energy: -30.560
tors. eta vs tors. theta energy: -68.170
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -816.367432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.367432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.626699 (E_RNA)
where:
Base-Base interactions energy: -533.641
where: short stacking energy: -224.782
Base-Backbone interact. energy: -0.992
local terms energy: -281.993731
where:
bonds (distance) C4'-P energy: -62.040
bonds (distance) P-C4' energy: -62.521
flat angles C4'-P-C4' energy: -58.633
flat angles P-C4'-P energy: -43.289
tors. eta vs tors. theta energy: -55.510
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -781.725218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.725218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.312801 (E_RNA)
where:
Base-Base interactions energy: -532.553
where: short stacking energy: -230.910
Base-Backbone interact. energy: -1.583
local terms energy: -248.177020
where:
bonds (distance) C4'-P energy: -52.880
bonds (distance) P-C4' energy: -60.683
flat angles C4'-P-C4' energy: -56.899
flat angles P-C4'-P energy: -32.409
tors. eta vs tors. theta energy: -45.306
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -720.730449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.730449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.799170 (E_RNA)
where:
Base-Base interactions energy: -470.483
where: short stacking energy: -189.364
Base-Backbone interact. energy: 4.757
local terms energy: -256.073826
where:
bonds (distance) C4'-P energy: -61.354
bonds (distance) P-C4' energy: -62.641
flat angles C4'-P-C4' energy: -61.643
flat angles P-C4'-P energy: -33.024
tors. eta vs tors. theta energy: -37.412
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -701.491523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.491523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.722796 (E_RNA)
where:
Base-Base interactions energy: -483.755
where: short stacking energy: -191.036
Base-Backbone interact. energy: -0.675
local terms energy: -217.292754
where:
bonds (distance) C4'-P energy: -33.659
bonds (distance) P-C4' energy: -57.865
flat angles C4'-P-C4' energy: -58.256
flat angles P-C4'-P energy: -39.036
tors. eta vs tors. theta energy: -28.476
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -646.894186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.894186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.754311 (E_RNA)
where:
Base-Base interactions energy: -430.220
where: short stacking energy: -191.258
Base-Backbone interact. energy: 1.770
local terms energy: -219.305228
where:
bonds (distance) C4'-P energy: -53.362
bonds (distance) P-C4' energy: -51.650
flat angles C4'-P-C4' energy: -49.412
flat angles P-C4'-P energy: -39.052
tors. eta vs tors. theta energy: -25.830
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1103.210198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.210198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.286483 (E_RNA)
where:
Base-Base interactions energy: -769.393
where: short stacking energy: -327.505
Base-Backbone interact. energy: -1.133
local terms energy: -332.760278
where:
bonds (distance) C4'-P energy: -60.682
bonds (distance) P-C4' energy: -60.744
flat angles C4'-P-C4' energy: -73.945
flat angles P-C4'-P energy: -54.972
tors. eta vs tors. theta energy: -82.417
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1048.469643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.469643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.731554 (E_RNA)
where:
Base-Base interactions energy: -723.204
where: short stacking energy: -302.057
Base-Backbone interact. energy: -0.744
local terms energy: -324.783340
where:
bonds (distance) C4'-P energy: -63.868
bonds (distance) P-C4' energy: -66.276
flat angles C4'-P-C4' energy: -70.356
flat angles P-C4'-P energy: -41.669
tors. eta vs tors. theta energy: -82.614
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -992.429100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.429100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.686250 (E_RNA)
where:
Base-Base interactions energy: -683.219
where: short stacking energy: -286.463
Base-Backbone interact. energy: 1.380
local terms energy: -310.847246
where:
bonds (distance) C4'-P energy: -53.137
bonds (distance) P-C4' energy: -63.948
flat angles C4'-P-C4' energy: -69.035
flat angles P-C4'-P energy: -47.724
tors. eta vs tors. theta energy: -77.003
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -979.994398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.994398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.639703 (E_RNA)
where:
Base-Base interactions energy: -685.448
where: short stacking energy: -290.929
Base-Backbone interact. energy: -1.271
local terms energy: -293.920136
where:
bonds (distance) C4'-P energy: -49.054
bonds (distance) P-C4' energy: -65.671
flat angles C4'-P-C4' energy: -60.078
flat angles P-C4'-P energy: -42.822
tors. eta vs tors. theta energy: -76.295
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -867.619111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.619111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.915725 (E_RNA)
where:
Base-Base interactions energy: -575.272
where: short stacking energy: -237.768
Base-Backbone interact. energy: -0.984
local terms energy: -291.659805
where:
bonds (distance) C4'-P energy: -67.327
bonds (distance) P-C4' energy: -62.692
flat angles C4'-P-C4' energy: -63.921
flat angles P-C4'-P energy: -34.353
tors. eta vs tors. theta energy: -63.366
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -850.400798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.400798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.897961 (E_RNA)
where:
Base-Base interactions energy: -574.694
where: short stacking energy: -266.951
Base-Backbone interact. energy: 0.261
local terms energy: -276.465015
where:
bonds (distance) C4'-P energy: -41.313
bonds (distance) P-C4' energy: -52.572
flat angles C4'-P-C4' energy: -66.128
flat angles P-C4'-P energy: -48.257
tors. eta vs tors. theta energy: -68.194
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -757.195985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.195985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.505150 (E_RNA)
where:
Base-Base interactions energy: -509.634
where: short stacking energy: -225.014
Base-Backbone interact. energy: 0.029
local terms energy: -247.900828
where:
bonds (distance) C4'-P energy: -58.191
bonds (distance) P-C4' energy: -56.168
flat angles C4'-P-C4' energy: -53.741
flat angles P-C4'-P energy: -35.612
tors. eta vs tors. theta energy: -44.188
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -678.185225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.185225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.979897 (E_RNA)
where:
Base-Base interactions energy: -450.084
where: short stacking energy: -178.440
Base-Backbone interact. energy: 1.106
local terms energy: -230.002172
where:
bonds (distance) C4'-P energy: -58.456
bonds (distance) P-C4' energy: -57.023
flat angles C4'-P-C4' energy: -52.116
flat angles P-C4'-P energy: -33.757
tors. eta vs tors. theta energy: -28.651
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -719.061712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.061712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.739651 (E_RNA)
where:
Base-Base interactions energy: -485.955
where: short stacking energy: -199.121
Base-Backbone interact. energy: -2.595
local terms energy: -231.189746
where:
bonds (distance) C4'-P energy: -47.584
bonds (distance) P-C4' energy: -54.096
flat angles C4'-P-C4' energy: -49.410
flat angles P-C4'-P energy: -40.705
tors. eta vs tors. theta energy: -39.396
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -632.226717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.226717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.548327 (E_RNA)
where:
Base-Base interactions energy: -414.526
where: short stacking energy: -172.258
Base-Backbone interact. energy: 0.181
local terms energy: -219.203583
where:
bonds (distance) C4'-P energy: -49.318
bonds (distance) P-C4' energy: -58.708
flat angles C4'-P-C4' energy: -63.227
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -22.558
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1080.584797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.584797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.821646 (E_RNA)
where:
Base-Base interactions energy: -749.122
where: short stacking energy: -307.117
Base-Backbone interact. energy: -2.605
local terms energy: -329.094762
where:
bonds (distance) C4'-P energy: -72.129
bonds (distance) P-C4' energy: -58.651
flat angles C4'-P-C4' energy: -71.746
flat angles P-C4'-P energy: -42.027
tors. eta vs tors. theta energy: -84.541
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1047.627199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.627199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.861608 (E_RNA)
where:
Base-Base interactions energy: -726.016
where: short stacking energy: -291.262
Base-Backbone interact. energy: 0.688
local terms energy: -325.533598
where:
bonds (distance) C4'-P energy: -59.753
bonds (distance) P-C4' energy: -69.330
flat angles C4'-P-C4' energy: -64.749
flat angles P-C4'-P energy: -48.137
tors. eta vs tors. theta energy: -83.565
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: 3, replica: 9
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1019.198276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.198276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.344522 (E_RNA)
where:
Base-Base interactions energy: -700.046
where: short stacking energy: -290.664
Base-Backbone interact. energy: -0.991
local terms energy: -318.307775
where:
bonds (distance) C4'-P energy: -65.578
bonds (distance) P-C4' energy: -63.454
flat angles C4'-P-C4' energy: -74.767
flat angles P-C4'-P energy: -37.456
tors. eta vs tors. theta energy: -77.052
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -996.971574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.971574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.891365 (E_RNA)
where:
Base-Base interactions energy: -708.768
where: short stacking energy: -278.608
Base-Backbone interact. energy: -1.890
local terms energy: -290.233578
where:
bonds (distance) C4'-P energy: -61.034
bonds (distance) P-C4' energy: -63.386
flat angles C4'-P-C4' energy: -63.222
flat angles P-C4'-P energy: -30.083
tors. eta vs tors. theta energy: -72.508
Dist. restrs. and SS energy: 3.920 (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: 10
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -901.558578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.558578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.652312 (E_RNA)
where:
Base-Base interactions energy: -624.850
where: short stacking energy: -257.355
Base-Backbone interact. energy: -1.655
local terms energy: -278.146711
where:
bonds (distance) C4'-P energy: -53.392
bonds (distance) P-C4' energy: -52.183
flat angles C4'-P-C4' energy: -71.577
flat angles P-C4'-P energy: -35.124
tors. eta vs tors. theta energy: -65.870
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: 6, replica: 7
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -831.489963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.489963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.416069 (E_RNA)
where:
Base-Base interactions energy: -548.427
where: short stacking energy: -243.436
Base-Backbone interact. energy: -0.420
local terms energy: -283.568702
where:
bonds (distance) C4'-P energy: -46.977
bonds (distance) P-C4' energy: -63.654
flat angles C4'-P-C4' energy: -69.131
flat angles P-C4'-P energy: -43.555
tors. eta vs tors. theta energy: -60.251
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -775.185884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.185884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.407487 (E_RNA)
where:
Base-Base interactions energy: -537.033
where: short stacking energy: -229.191
Base-Backbone interact. energy: -0.770
local terms energy: -237.604462
where:
bonds (distance) C4'-P energy: -45.728
bonds (distance) P-C4' energy: -51.415
flat angles C4'-P-C4' energy: -56.491
flat angles P-C4'-P energy: -36.600
tors. eta vs tors. theta energy: -47.371
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -739.846327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.846327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.232839 (E_RNA)
where:
Base-Base interactions energy: -490.563
where: short stacking energy: -217.989
Base-Backbone interact. energy: 0.921
local terms energy: -250.590415
where:
bonds (distance) C4'-P energy: -45.494
bonds (distance) P-C4' energy: -63.844
flat angles C4'-P-C4' energy: -57.043
flat angles P-C4'-P energy: -30.771
tors. eta vs tors. theta energy: -53.438
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -664.806153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.806153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.121271 (E_RNA)
where:
Base-Base interactions energy: -454.721
where: short stacking energy: -177.330
Base-Backbone interact. energy: 1.859
local terms energy: -212.259137
where:
bonds (distance) C4'-P energy: -53.395
bonds (distance) P-C4' energy: -57.907
flat angles C4'-P-C4' energy: -50.933
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -26.982
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -657.159664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.159664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.233040 (E_RNA)
where:
Base-Base interactions energy: -441.712
where: short stacking energy: -191.036
Base-Backbone interact. energy: -0.665
local terms energy: -215.855236
where:
bonds (distance) C4'-P energy: -49.704
bonds (distance) P-C4' energy: -54.430
flat angles C4'-P-C4' energy: -45.559
flat angles P-C4'-P energy: -31.825
tors. eta vs tors. theta energy: -34.337
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1095.383292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.383292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.725161 (E_RNA)
where:
Base-Base interactions energy: -760.570
where: short stacking energy: -297.955
Base-Backbone interact. energy: -4.806
local terms energy: -330.348852
where:
bonds (distance) C4'-P energy: -60.731
bonds (distance) P-C4' energy: -70.629
flat angles C4'-P-C4' energy: -68.395
flat angles P-C4'-P energy: -42.687
tors. eta vs tors. theta energy: -87.908
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1029.723138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.723138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.207341 (E_RNA)
where:
Base-Base interactions energy: -727.878
where: short stacking energy: -311.622
Base-Backbone interact. energy: 1.195
local terms energy: -303.523821
where:
bonds (distance) C4'-P energy: -57.703
bonds (distance) P-C4' energy: -54.787
flat angles C4'-P-C4' energy: -66.869
flat angles P-C4'-P energy: -48.314
tors. eta vs tors. theta energy: -75.850
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1011.442207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.442207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.640873 (E_RNA)
where:
Base-Base interactions energy: -701.598
where: short stacking energy: -280.648
Base-Backbone interact. energy: -1.696
local terms energy: -308.346931
where:
bonds (distance) C4'-P energy: -62.055
bonds (distance) P-C4' energy: -60.685
flat angles C4'-P-C4' energy: -60.724
flat angles P-C4'-P energy: -46.963
tors. eta vs tors. theta energy: -77.920
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -956.808483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.808483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.072503 (E_RNA)
where:
Base-Base interactions energy: -649.631
where: short stacking energy: -270.435
Base-Backbone interact. energy: -2.429
local terms energy: -305.012421
where:
bonds (distance) C4'-P energy: -60.313
bonds (distance) P-C4' energy: -56.031
flat angles C4'-P-C4' energy: -66.120
flat angles P-C4'-P energy: -43.109
tors. eta vs tors. theta energy: -79.440
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -924.987224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.987224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.645038 (E_RNA)
where:
Base-Base interactions energy: -661.306
where: short stacking energy: -259.702
Base-Backbone interact. energy: -1.283
local terms energy: -265.056253
where:
bonds (distance) C4'-P energy: -48.247
bonds (distance) P-C4' energy: -66.841
flat angles C4'-P-C4' energy: -55.185
flat angles P-C4'-P energy: -30.017
tors. eta vs tors. theta energy: -64.765
Dist. restrs. and SS energy: 2.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -833.557824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.557824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.914885 (E_RNA)
where:
Base-Base interactions energy: -574.144
where: short stacking energy: -256.296
Base-Backbone interact. energy: 0.610
local terms energy: -260.380440
where:
bonds (distance) C4'-P energy: -59.447
bonds (distance) P-C4' energy: -54.461
flat angles C4'-P-C4' energy: -60.481
flat angles P-C4'-P energy: -30.242
tors. eta vs tors. theta energy: -55.749
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -776.975557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.975557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.991857 (E_RNA)
where:
Base-Base interactions energy: -528.571
where: short stacking energy: -232.773
Base-Backbone interact. energy: 0.109
local terms energy: -252.529291
where:
bonds (distance) C4'-P energy: -50.272
bonds (distance) P-C4' energy: -57.906
flat angles C4'-P-C4' energy: -50.710
flat angles P-C4'-P energy: -38.824
tors. eta vs tors. theta energy: -54.817
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -765.612916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.612916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.649908 (E_RNA)
where:
Base-Base interactions energy: -509.906
where: short stacking energy: -210.163
Base-Backbone interact. energy: -0.264
local terms energy: -256.479588
where:
bonds (distance) C4'-P energy: -54.534
bonds (distance) P-C4' energy: -61.787
flat angles C4'-P-C4' energy: -51.749
flat angles P-C4'-P energy: -40.347
tors. eta vs tors. theta energy: -48.062
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -687.522723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.522723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.091324 (E_RNA)
where:
Base-Base interactions energy: -477.550
where: short stacking energy: -192.552
Base-Backbone interact. energy: -1.170
local terms energy: -209.371720
where:
bonds (distance) C4'-P energy: -46.684
bonds (distance) P-C4' energy: -52.599
flat angles C4'-P-C4' energy: -55.846
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -31.775
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -648.875475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.875475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.308315 (E_RNA)
where:
Base-Base interactions energy: -428.029
where: short stacking energy: -171.405
Base-Backbone interact. energy: -1.902
local terms energy: -220.377008
where:
bonds (distance) C4'-P energy: -52.090
bonds (distance) P-C4' energy: -60.673
flat angles C4'-P-C4' energy: -58.954
flat angles P-C4'-P energy: -22.770
tors. eta vs tors. theta energy: -25.891
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: 1, replica: 6
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1072.365295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.365295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.696919 (E_RNA)
where:
Base-Base interactions energy: -740.119
where: short stacking energy: -307.508
Base-Backbone interact. energy: -2.435
local terms energy: -330.142831
where:
bonds (distance) C4'-P energy: -61.330
bonds (distance) P-C4' energy: -62.003
flat angles C4'-P-C4' energy: -77.775
flat angles P-C4'-P energy: -50.570
tors. eta vs tors. theta energy: -78.464
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1011.638703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.638703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.339770 (E_RNA)
where:
Base-Base interactions energy: -698.950
where: short stacking energy: -282.304
Base-Backbone interact. energy: -0.587
local terms energy: -312.802597
where:
bonds (distance) C4'-P energy: -62.298
bonds (distance) P-C4' energy: -61.891
flat angles C4'-P-C4' energy: -71.728
flat angles P-C4'-P energy: -44.976
tors. eta vs tors. theta energy: -71.910
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1018.525860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.525860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.017853 (E_RNA)
where:
Base-Base interactions energy: -723.748
where: short stacking energy: -315.970
Base-Backbone interact. energy: -1.761
local terms energy: -293.509171
where:
bonds (distance) C4'-P energy: -47.368
bonds (distance) P-C4' energy: -51.979
flat angles C4'-P-C4' energy: -69.449
flat angles P-C4'-P energy: -40.075
tors. eta vs tors. theta energy: -84.638
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -937.139827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.139827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.599957 (E_RNA)
where:
Base-Base interactions energy: -659.424
where: short stacking energy: -271.099
Base-Backbone interact. energy: -0.894
local terms energy: -280.281759
where:
bonds (distance) C4'-P energy: -49.238
bonds (distance) P-C4' energy: -57.292
flat angles C4'-P-C4' energy: -61.946
flat angles P-C4'-P energy: -44.832
tors. eta vs tors. theta energy: -66.975
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: 5, replica: 5
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -935.730577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.730577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.533334 (E_RNA)
where:
Base-Base interactions energy: -669.751
where: short stacking energy: -275.466
Base-Backbone interact. energy: 4.493
local terms energy: -271.276116
where:
bonds (distance) C4'-P energy: -61.694
bonds (distance) P-C4' energy: -49.682
flat angles C4'-P-C4' energy: -65.696
flat angles P-C4'-P energy: -28.841
tors. eta vs tors. theta energy: -65.364
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -827.369603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.369603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.946731 (E_RNA)
where:
Base-Base interactions energy: -577.328
where: short stacking energy: -254.711
Base-Backbone interact. energy: -0.712
local terms energy: -249.906266
where:
bonds (distance) C4'-P energy: -49.679
bonds (distance) P-C4' energy: -50.564
flat angles C4'-P-C4' energy: -60.773
flat angles P-C4'-P energy: -42.642
tors. eta vs tors. theta energy: -46.248
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -760.380688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.380688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.802084 (E_RNA)
where:
Base-Base interactions energy: -496.815
where: short stacking energy: -220.917
Base-Backbone interact. energy: -1.598
local terms energy: -262.389533
where:
bonds (distance) C4'-P energy: -55.538
bonds (distance) P-C4' energy: -49.889
flat angles C4'-P-C4' energy: -56.076
flat angles P-C4'-P energy: -44.299
tors. eta vs tors. theta energy: -56.588
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -790.339334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.339334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.628897 (E_RNA)
where:
Base-Base interactions energy: -539.676
where: short stacking energy: -221.327
Base-Backbone interact. energy: -1.323
local terms energy: -249.630094
where:
bonds (distance) C4'-P energy: -53.831
bonds (distance) P-C4' energy: -59.756
flat angles C4'-P-C4' energy: -52.917
flat angles P-C4'-P energy: -34.552
tors. eta vs tors. theta energy: -48.574
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -687.352502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.352502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.018208 (E_RNA)
where:
Base-Base interactions energy: -461.308
where: short stacking energy: -217.687
Base-Backbone interact. energy: 0.733
local terms energy: -227.443723
where:
bonds (distance) C4'-P energy: -47.256
bonds (distance) P-C4' energy: -48.123
flat angles C4'-P-C4' energy: -60.765
flat angles P-C4'-P energy: -35.831
tors. eta vs tors. theta energy: -35.469
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -635.187215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.187215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.981752 (E_RNA)
where:
Base-Base interactions energy: -410.144
where: short stacking energy: -159.931
Base-Backbone interact. energy: 0.788
local terms energy: -226.626031
where:
bonds (distance) C4'-P energy: -57.260
bonds (distance) P-C4' energy: -47.420
flat angles C4'-P-C4' energy: -52.240
flat angles P-C4'-P energy: -40.999
tors. eta vs tors. theta energy: -28.708
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1093.684878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.684878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.960447 (E_RNA)
where:
Base-Base interactions energy: -769.120
where: short stacking energy: -323.759
Base-Backbone interact. energy: -2.141
local terms energy: -322.698917
where:
bonds (distance) C4'-P energy: -62.633
bonds (distance) P-C4' energy: -50.276
flat angles C4'-P-C4' energy: -73.135
flat angles P-C4'-P energy: -46.231
tors. eta vs tors. theta energy: -90.423
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1052.166662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.166662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.644575 (E_RNA)
where:
Base-Base interactions energy: -728.529
where: short stacking energy: -304.131
Base-Backbone interact. energy: -3.200
local terms energy: -320.914973
where:
bonds (distance) C4'-P energy: -55.892
bonds (distance) P-C4' energy: -61.552
flat angles C4'-P-C4' energy: -70.644
flat angles P-C4'-P energy: -53.033
tors. eta vs tors. theta energy: -79.794
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1027.398935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.398935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.503614 (E_RNA)
where:
Base-Base interactions energy: -719.252
where: short stacking energy: -306.115
Base-Backbone interact. energy: -2.472
local terms energy: -308.779558
where:
bonds (distance) C4'-P energy: -60.224
bonds (distance) P-C4' energy: -63.445
flat angles C4'-P-C4' energy: -72.357
flat angles P-C4'-P energy: -36.576
tors. eta vs tors. theta energy: -76.178
Dist. restrs. and SS energy: 3.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -929.517928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.517928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.972256 (E_RNA)
where:
Base-Base interactions energy: -649.692
where: short stacking energy: -273.344
Base-Backbone interact. energy: -3.452
local terms energy: -278.828119
where:
bonds (distance) C4'-P energy: -59.515
bonds (distance) P-C4' energy: -55.208
flat angles C4'-P-C4' energy: -53.356
flat angles P-C4'-P energy: -47.777
tors. eta vs tors. theta energy: -62.972
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -936.977345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.977345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.383663 (E_RNA)
where:
Base-Base interactions energy: -653.963
where: short stacking energy: -260.176
Base-Backbone interact. energy: -0.796
local terms energy: -283.624629
where:
bonds (distance) C4'-P energy: -60.831
bonds (distance) P-C4' energy: -51.874
flat angles C4'-P-C4' energy: -58.312
flat angles P-C4'-P energy: -43.448
tors. eta vs tors. theta energy: -69.161
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -831.332828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.332828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.133790 (E_RNA)
where:
Base-Base interactions energy: -564.948
where: short stacking energy: -225.538
Base-Backbone interact. energy: 1.556
local terms energy: -268.742087
where:
bonds (distance) C4'-P energy: -62.674
bonds (distance) P-C4' energy: -50.295
flat angles C4'-P-C4' energy: -59.174
flat angles P-C4'-P energy: -43.165
tors. eta vs tors. theta energy: -53.434
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -808.731343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.731343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.973607 (E_RNA)
where:
Base-Base interactions energy: -550.540
where: short stacking energy: -231.008
Base-Backbone interact. energy: -2.162
local terms energy: -256.272147
where:
bonds (distance) C4'-P energy: -51.003
bonds (distance) P-C4' energy: -67.453
flat angles C4'-P-C4' energy: -61.602
flat angles P-C4'-P energy: -30.438
tors. eta vs tors. theta energy: -45.777
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -742.910073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.910073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.231842 (E_RNA)
where:
Base-Base interactions energy: -516.670
where: short stacking energy: -219.752
Base-Backbone interact. energy: -1.212
local terms energy: -225.350266
where:
bonds (distance) C4'-P energy: -46.591
bonds (distance) P-C4' energy: -48.315
flat angles C4'-P-C4' energy: -51.445
flat angles P-C4'-P energy: -35.813
tors. eta vs tors. theta energy: -43.187
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -675.771628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.771628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.032684 (E_RNA)
where:
Base-Base interactions energy: -470.311
where: short stacking energy: -198.024
Base-Backbone interact. energy: -0.736
local terms energy: -204.985330
where:
bonds (distance) C4'-P energy: -56.205
bonds (distance) P-C4' energy: -45.795
flat angles C4'-P-C4' energy: -47.983
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -31.924
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -643.247153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.247153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.527553 (E_RNA)
where:
Base-Base interactions energy: -424.483
where: short stacking energy: -175.963
Base-Backbone interact. energy: 1.771
local terms energy: -221.815443
where:
bonds (distance) C4'-P energy: -55.027
bonds (distance) P-C4' energy: -52.995
flat angles C4'-P-C4' energy: -59.557
flat angles P-C4'-P energy: -31.052
tors. eta vs tors. theta energy: -23.185
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1066.522056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.522056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.647960 (E_RNA)
where:
Base-Base interactions energy: -736.937
where: short stacking energy: -301.344
Base-Backbone interact. energy: -1.698
local terms energy: -328.013182
where:
bonds (distance) C4'-P energy: -72.533
bonds (distance) P-C4' energy: -59.354
flat angles C4'-P-C4' energy: -72.035
flat angles P-C4'-P energy: -45.606
tors. eta vs tors. theta energy: -78.485
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1015.505571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.505571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.747798 (E_RNA)
where:
Base-Base interactions energy: -713.715
where: short stacking energy: -300.520
Base-Backbone interact. energy: -1.159
local terms energy: -300.873666
where:
bonds (distance) C4'-P energy: -58.602
bonds (distance) P-C4' energy: -59.400
flat angles C4'-P-C4' energy: -71.068
flat angles P-C4'-P energy: -36.364
tors. eta vs tors. theta energy: -75.440
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1004.904808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.904808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.132409 (E_RNA)
where:
Base-Base interactions energy: -711.818
where: short stacking energy: -285.716
Base-Backbone interact. energy: -1.196
local terms energy: -292.118865
where:
bonds (distance) C4'-P energy: -42.269
bonds (distance) P-C4' energy: -64.362
flat angles C4'-P-C4' energy: -62.371
flat angles P-C4'-P energy: -48.404
tors. eta vs tors. theta energy: -74.713
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -943.788475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.788475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.362013 (E_RNA)
where:
Base-Base interactions energy: -681.868
where: short stacking energy: -288.860
Base-Backbone interact. energy: 0.992
local terms energy: -263.485402
where:
bonds (distance) C4'-P energy: -55.153
bonds (distance) P-C4' energy: -47.490
flat angles C4'-P-C4' energy: -54.074
flat angles P-C4'-P energy: -39.026
tors. eta vs tors. theta energy: -67.743
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -917.484850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.484850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.054112 (E_RNA)
where:
Base-Base interactions energy: -621.061
where: short stacking energy: -285.493
Base-Backbone interact. energy: 0.588
local terms energy: -297.581137
where:
bonds (distance) C4'-P energy: -66.454
bonds (distance) P-C4' energy: -55.268
flat angles C4'-P-C4' energy: -57.613
flat angles P-C4'-P energy: -45.689
tors. eta vs tors. theta energy: -72.556
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -825.306360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.306360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.497550 (E_RNA)
where:
Base-Base interactions energy: -570.209
where: short stacking energy: -231.456
Base-Backbone interact. energy: 3.598
local terms energy: -258.885645
where:
bonds (distance) C4'-P energy: -59.780
bonds (distance) P-C4' energy: -59.813
flat angles C4'-P-C4' energy: -52.480
flat angles P-C4'-P energy: -35.516
tors. eta vs tors. theta energy: -51.297
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -804.294304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.294304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.902056 (E_RNA)
where:
Base-Base interactions energy: -563.435
where: short stacking energy: -229.772
Base-Backbone interact. energy: 0.261
local terms energy: -241.727940
where:
bonds (distance) C4'-P energy: -59.625
bonds (distance) P-C4' energy: -46.985
flat angles C4'-P-C4' energy: -51.583
flat angles P-C4'-P energy: -31.612
tors. eta vs tors. theta energy: -51.924
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -764.842397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.842397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.944541 (E_RNA)
where:
Base-Base interactions energy: -514.114
where: short stacking energy: -210.377
Base-Backbone interact. energy: -2.257
local terms energy: -249.573917
where:
bonds (distance) C4'-P energy: -58.749
bonds (distance) P-C4' energy: -49.424
flat angles C4'-P-C4' energy: -64.598
flat angles P-C4'-P energy: -32.990
tors. eta vs tors. theta energy: -43.813
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -676.105264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.105264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.791758 (E_RNA)
where:
Base-Base interactions energy: -463.109
where: short stacking energy: -200.449
Base-Backbone interact. energy: -1.021
local terms energy: -212.661205
where:
bonds (distance) C4'-P energy: -54.009
bonds (distance) P-C4' energy: -49.605
flat angles C4'-P-C4' energy: -57.068
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -28.708
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -659.993289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.993289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.375195 (E_RNA)
where:
Base-Base interactions energy: -466.080
where: short stacking energy: -189.425
Base-Backbone interact. energy: -3.416
local terms energy: -190.878547
where:
bonds (distance) C4'-P energy: -49.300
bonds (distance) P-C4' energy: -41.904
flat angles C4'-P-C4' energy: -52.128
flat angles P-C4'-P energy: -17.008
tors. eta vs tors. theta energy: -30.539
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1063.377258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.377258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.079128 (E_RNA)
where:
Base-Base interactions energy: -753.927
where: short stacking energy: -298.383
Base-Backbone interact. energy: -1.438
local terms energy: -308.713592
where:
bonds (distance) C4'-P energy: -61.834
bonds (distance) P-C4' energy: -63.556
flat angles C4'-P-C4' energy: -70.610
flat angles P-C4'-P energy: -43.242
tors. eta vs tors. theta energy: -69.472
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1060.967955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.967955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.208481 (E_RNA)
where:
Base-Base interactions energy: -744.010
where: short stacking energy: -311.950
Base-Backbone interact. energy: -0.616
local terms energy: -316.582840
where:
bonds (distance) C4'-P energy: -53.749
bonds (distance) P-C4' energy: -60.239
flat angles C4'-P-C4' energy: -73.077
flat angles P-C4'-P energy: -46.473
tors. eta vs tors. theta energy: -83.045
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1009.453438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.453438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.081123 (E_RNA)
where:
Base-Base interactions energy: -706.460
where: short stacking energy: -282.260
Base-Backbone interact. energy: -1.583
local terms energy: -302.038727
where:
bonds (distance) C4'-P energy: -61.002
bonds (distance) P-C4' energy: -59.603
flat angles C4'-P-C4' energy: -61.706
flat angles P-C4'-P energy: -42.271
tors. eta vs tors. theta energy: -77.456
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -936.732554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.732554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.946477 (E_RNA)
where:
Base-Base interactions energy: -664.674
where: short stacking energy: -266.099
Base-Backbone interact. energy: -4.161
local terms energy: -268.110938
where:
bonds (distance) C4'-P energy: -57.924
bonds (distance) P-C4' energy: -60.896
flat angles C4'-P-C4' energy: -51.039
flat angles P-C4'-P energy: -38.895
tors. eta vs tors. theta energy: -59.357
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -910.091449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.091449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.497189 (E_RNA)
where:
Base-Base interactions energy: -637.196
where: short stacking energy: -271.696
Base-Backbone interact. energy: -0.587
local terms energy: -272.713842
where:
bonds (distance) C4'-P energy: -50.791
bonds (distance) P-C4' energy: -46.079
flat angles C4'-P-C4' energy: -67.637
flat angles P-C4'-P energy: -34.281
tors. eta vs tors. theta energy: -73.926
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -832.674170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.674170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.641269 (E_RNA)
where:
Base-Base interactions energy: -583.093
where: short stacking energy: -232.524
Base-Backbone interact. energy: 1.166
local terms energy: -253.715136
where:
bonds (distance) C4'-P energy: -32.884
bonds (distance) P-C4' energy: -58.983
flat angles C4'-P-C4' energy: -63.150
flat angles P-C4'-P energy: -42.028
tors. eta vs tors. theta energy: -56.670
Dist. restrs. and SS energy: 2.967 (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: 7
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -804.185671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.185671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.748294 (E_RNA)
where:
Base-Base interactions energy: -557.950
where: short stacking energy: -224.656
Base-Backbone interact. energy: -2.903
local terms energy: -243.895676
where:
bonds (distance) C4'-P energy: -53.103
bonds (distance) P-C4' energy: -52.873
flat angles C4'-P-C4' energy: -53.437
flat angles P-C4'-P energy: -34.993
tors. eta vs tors. theta energy: -49.490
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -745.036194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.036194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.583539 (E_RNA)
where:
Base-Base interactions energy: -505.157
where: short stacking energy: -207.955
Base-Backbone interact. energy: 0.899
local terms energy: -241.325770
where:
bonds (distance) C4'-P energy: -53.461
bonds (distance) P-C4' energy: -56.679
flat angles C4'-P-C4' energy: -55.799
flat angles P-C4'-P energy: -30.392
tors. eta vs tors. theta energy: -44.995
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -677.655985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.655985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.535417 (E_RNA)
where:
Base-Base interactions energy: -447.556
where: short stacking energy: -194.562
Base-Backbone interact. energy: 0.227
local terms energy: -231.206174
where:
bonds (distance) C4'-P energy: -48.072
bonds (distance) P-C4' energy: -58.683
flat angles C4'-P-C4' energy: -62.055
flat angles P-C4'-P energy: -38.341
tors. eta vs tors. theta energy: -24.055
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -673.926389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.926389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.286071 (E_RNA)
where:
Base-Base interactions energy: -462.382
where: short stacking energy: -189.656
Base-Backbone interact. energy: 2.563
local terms energy: -214.466663
where:
bonds (distance) C4'-P energy: -38.531
bonds (distance) P-C4' energy: -56.943
flat angles C4'-P-C4' energy: -63.600
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -31.402
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1093.746695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.746695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.043024 (E_RNA)
where:
Base-Base interactions energy: -775.011
where: short stacking energy: -324.531
Base-Backbone interact. energy: -3.567
local terms energy: -315.465427
where:
bonds (distance) C4'-P energy: -56.522
bonds (distance) P-C4' energy: -62.297
flat angles C4'-P-C4' energy: -73.720
flat angles P-C4'-P energy: -44.171
tors. eta vs tors. theta energy: -78.756
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1045.018516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.018516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.253030 (E_RNA)
where:
Base-Base interactions energy: -725.628
where: short stacking energy: -305.074
Base-Backbone interact. energy: -2.398
local terms energy: -317.226916
where:
bonds (distance) C4'-P energy: -59.102
bonds (distance) P-C4' energy: -56.890
flat angles C4'-P-C4' energy: -64.509
flat angles P-C4'-P energy: -51.109
tors. eta vs tors. theta energy: -85.617
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1035.878128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.878128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.179028 (E_RNA)
where:
Base-Base interactions energy: -721.700
where: short stacking energy: -285.130
Base-Backbone interact. energy: 1.507
local terms energy: -315.985849
where:
bonds (distance) C4'-P energy: -55.329
bonds (distance) P-C4' energy: -66.830
flat angles C4'-P-C4' energy: -71.776
flat angles P-C4'-P energy: -45.379
tors. eta vs tors. theta energy: -76.672
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -967.483599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.483599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.777083 (E_RNA)
where:
Base-Base interactions energy: -669.917
where: short stacking energy: -286.922
Base-Backbone interact. energy: -0.085
local terms energy: -297.775523
where:
bonds (distance) C4'-P energy: -51.500
bonds (distance) P-C4' energy: -63.735
flat angles C4'-P-C4' energy: -68.743
flat angles P-C4'-P energy: -48.926
tors. eta vs tors. theta energy: -64.871
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -886.882592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.882592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.347962 (E_RNA)
where:
Base-Base interactions energy: -620.852
where: short stacking energy: -270.158
Base-Backbone interact. energy: -0.616
local terms energy: -265.880027
where:
bonds (distance) C4'-P energy: -61.700
bonds (distance) P-C4' energy: -46.082
flat angles C4'-P-C4' energy: -60.125
flat angles P-C4'-P energy: -36.863
tors. eta vs tors. theta energy: -61.110
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -826.958945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.958945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.386971 (E_RNA)
where:
Base-Base interactions energy: -579.560
where: short stacking energy: -241.292
Base-Backbone interact. energy: 2.309
local terms energy: -250.135859
where:
bonds (distance) C4'-P energy: -48.863
bonds (distance) P-C4' energy: -49.708
flat angles C4'-P-C4' energy: -53.856
flat angles P-C4'-P energy: -37.450
tors. eta vs tors. theta energy: -60.259
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -827.794734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.794734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.285942 (E_RNA)
where:
Base-Base interactions energy: -556.582
where: short stacking energy: -252.006
Base-Backbone interact. energy: 1.301
local terms energy: -273.004070
where:
bonds (distance) C4'-P energy: -60.332
bonds (distance) P-C4' energy: -65.506
flat angles C4'-P-C4' energy: -58.323
flat angles P-C4'-P energy: -36.223
tors. eta vs tors. theta energy: -52.620
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -746.988129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.988129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.530706 (E_RNA)
where:
Base-Base interactions energy: -496.755
where: short stacking energy: -208.189
Base-Backbone interact. energy: 0.681
local terms energy: -252.456634
where:
bonds (distance) C4'-P energy: -50.603
bonds (distance) P-C4' energy: -59.364
flat angles C4'-P-C4' energy: -58.016
flat angles P-C4'-P energy: -39.928
tors. eta vs tors. theta energy: -44.546
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -690.195025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.195025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.400323 (E_RNA)
where:
Base-Base interactions energy: -468.477
where: short stacking energy: -208.034
Base-Backbone interact. energy: -1.775
local terms energy: -220.148075
where:
bonds (distance) C4'-P energy: -62.854
bonds (distance) P-C4' energy: -55.294
flat angles C4'-P-C4' energy: -46.897
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -32.367
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -696.711001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.711001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.367016 (E_RNA)
where:
Base-Base interactions energy: -487.666
where: short stacking energy: -198.432
Base-Backbone interact. energy: 1.401
local terms energy: -211.101273
where:
bonds (distance) C4'-P energy: -48.072
bonds (distance) P-C4' energy: -48.844
flat angles C4'-P-C4' energy: -55.790
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -32.867
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1099.606024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.606024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.424410 (E_RNA)
where:
Base-Base interactions energy: -760.483
where: short stacking energy: -329.519
Base-Backbone interact. energy: -0.077
local terms energy: -339.864721
where:
bonds (distance) C4'-P energy: -68.910
bonds (distance) P-C4' energy: -62.431
flat angles C4'-P-C4' energy: -77.107
flat angles P-C4'-P energy: -47.523
tors. eta vs tors. theta energy: -83.893
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1025.479422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.479422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.145728 (E_RNA)
where:
Base-Base interactions energy: -705.154
where: short stacking energy: -294.756
Base-Backbone interact. energy: 0.040
local terms energy: -321.032311
where:
bonds (distance) C4'-P energy: -69.240
bonds (distance) P-C4' energy: -64.922
flat angles C4'-P-C4' energy: -70.496
flat angles P-C4'-P energy: -43.707
tors. eta vs tors. theta energy: -72.668
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1003.969999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.969999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.860851 (E_RNA)
where:
Base-Base interactions energy: -701.142
where: short stacking energy: -308.193
Base-Backbone interact. energy: 1.889
local terms energy: -305.607436
where:
bonds (distance) C4'-P energy: -57.993
bonds (distance) P-C4' energy: -54.791
flat angles C4'-P-C4' energy: -70.495
flat angles P-C4'-P energy: -40.667
tors. eta vs tors. theta energy: -81.661
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -958.528759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.528759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.891269 (E_RNA)
where:
Base-Base interactions energy: -673.547
where: short stacking energy: -283.342
Base-Backbone interact. energy: 1.860
local terms energy: -287.205049
where:
bonds (distance) C4'-P energy: -55.960
bonds (distance) P-C4' energy: -51.917
flat angles C4'-P-C4' energy: -58.219
flat angles P-C4'-P energy: -48.960
tors. eta vs tors. theta energy: -72.149
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -897.626390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.626390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.908711 (E_RNA)
where:
Base-Base interactions energy: -618.106
where: short stacking energy: -262.578
Base-Backbone interact. energy: 1.172
local terms energy: -283.974337
where:
bonds (distance) C4'-P energy: -55.134
bonds (distance) P-C4' energy: -55.104
flat angles C4'-P-C4' energy: -59.523
flat angles P-C4'-P energy: -46.274
tors. eta vs tors. theta energy: -67.940
Dist. restrs. and SS energy: 3.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -877.875544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.875544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.901871 (E_RNA)
where:
Base-Base interactions energy: -609.460
where: short stacking energy: -261.878
Base-Backbone interact. energy: -1.570
local terms energy: -269.871419
where:
bonds (distance) C4'-P energy: -45.453
bonds (distance) P-C4' energy: -59.790
flat angles C4'-P-C4' energy: -59.124
flat angles P-C4'-P energy: -35.723
tors. eta vs tors. theta energy: -69.780
Dist. restrs. and SS energy: 3.026 (S_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: 408
Temperature: 1.200000
Total energy: -819.655384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.655384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.258706 (E_RNA)
where:
Base-Base interactions energy: -544.267
where: short stacking energy: -235.921
Base-Backbone interact. energy: -0.317
local terms energy: -275.674383
where:
bonds (distance) C4'-P energy: -50.070
bonds (distance) P-C4' energy: -64.964
flat angles C4'-P-C4' energy: -64.008
flat angles P-C4'-P energy: -39.041
tors. eta vs tors. theta energy: -57.590
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -719.534292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.534292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.151708 (E_RNA)
where:
Base-Base interactions energy: -475.194
where: short stacking energy: -198.353
Base-Backbone interact. energy: -0.373
local terms energy: -244.584930
where:
bonds (distance) C4'-P energy: -53.393
bonds (distance) P-C4' energy: -65.699
flat angles C4'-P-C4' energy: -42.855
flat angles P-C4'-P energy: -36.909
tors. eta vs tors. theta energy: -45.729
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -686.575083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.575083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.102896 (E_RNA)
where:
Base-Base interactions energy: -477.843
where: short stacking energy: -205.240
Base-Backbone interact. energy: -1.322
local terms energy: -207.938390
where:
bonds (distance) C4'-P energy: -49.797
bonds (distance) P-C4' energy: -51.702
flat angles C4'-P-C4' energy: -48.581
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -34.449
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -667.612915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.612915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.517471 (E_RNA)
where:
Base-Base interactions energy: -449.389
where: short stacking energy: -190.960
Base-Backbone interact. energy: -0.619
local terms energy: -218.509285
where:
bonds (distance) C4'-P energy: -44.614
bonds (distance) P-C4' energy: -63.765
flat angles C4'-P-C4' energy: -43.437
flat angles P-C4'-P energy: -32.901
tors. eta vs tors. theta energy: -33.792
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1095.546075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.546075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.872328 (E_RNA)
where:
Base-Base interactions energy: -752.814
where: short stacking energy: -316.582
Base-Backbone interact. energy: 1.238
local terms energy: -344.296721
where:
bonds (distance) C4'-P energy: -69.983
bonds (distance) P-C4' energy: -72.323
flat angles C4'-P-C4' energy: -72.112
flat angles P-C4'-P energy: -49.723
tors. eta vs tors. theta energy: -80.156
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1058.751334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.751334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.316109 (E_RNA)
where:
Base-Base interactions energy: -738.886
where: short stacking energy: -325.545
Base-Backbone interact. energy: -4.154
local terms energy: -316.275606
where:
bonds (distance) C4'-P energy: -60.812
bonds (distance) P-C4' energy: -60.377
flat angles C4'-P-C4' energy: -64.413
flat angles P-C4'-P energy: -47.430
tors. eta vs tors. theta energy: -83.244
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -992.212485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.212485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.447571 (E_RNA)
where:
Base-Base interactions energy: -693.694
where: short stacking energy: -283.986
Base-Backbone interact. energy: 0.223
local terms energy: -298.977213
where:
bonds (distance) C4'-P energy: -59.386
bonds (distance) P-C4' energy: -45.823
flat angles C4'-P-C4' energy: -73.727
flat angles P-C4'-P energy: -46.652
tors. eta vs tors. theta energy: -73.389
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -946.556091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.556091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.813071 (E_RNA)
where:
Base-Base interactions energy: -652.839
where: short stacking energy: -272.534
Base-Backbone interact. energy: 2.276
local terms energy: -296.250026
where:
bonds (distance) C4'-P energy: -59.630
bonds (distance) P-C4' energy: -70.744
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -31.410
tors. eta vs tors. theta energy: -66.201
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: 10
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -927.867712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.867712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.238055 (E_RNA)
where:
Base-Base interactions energy: -641.466
where: short stacking energy: -276.772
Base-Backbone interact. energy: -1.184
local terms energy: -287.588461
where:
bonds (distance) C4'-P energy: -55.057
bonds (distance) P-C4' energy: -58.993
flat angles C4'-P-C4' energy: -65.226
flat angles P-C4'-P energy: -37.767
tors. eta vs tors. theta energy: -70.546
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -851.119733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.119733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.847450 (E_RNA)
where:
Base-Base interactions energy: -567.874
where: short stacking energy: -255.545
Base-Backbone interact. energy: -1.599
local terms energy: -282.374254
where:
bonds (distance) C4'-P energy: -60.398
bonds (distance) P-C4' energy: -49.661
flat angles C4'-P-C4' energy: -66.818
flat angles P-C4'-P energy: -35.056
tors. eta vs tors. theta energy: -70.442
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -828.312827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.312827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.619321 (E_RNA)
where:
Base-Base interactions energy: -575.040
where: short stacking energy: -234.584
Base-Backbone interact. energy: 0.995
local terms energy: -254.574156
where:
bonds (distance) C4'-P energy: -60.199
bonds (distance) P-C4' energy: -58.495
flat angles C4'-P-C4' energy: -59.008
flat angles P-C4'-P energy: -26.991
tors. eta vs tors. theta energy: -49.881
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -722.159638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.159638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.241724 (E_RNA)
where:
Base-Base interactions energy: -465.939
where: short stacking energy: -198.235
Base-Backbone interact. energy: -2.713
local terms energy: -254.589862
where:
bonds (distance) C4'-P energy: -58.038
bonds (distance) P-C4' energy: -64.989
flat angles C4'-P-C4' energy: -46.110
flat angles P-C4'-P energy: -37.267
tors. eta vs tors. theta energy: -48.186
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -696.489393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.489393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.060583 (E_RNA)
where:
Base-Base interactions energy: -473.769
where: short stacking energy: -212.413
Base-Backbone interact. energy: 3.496
local terms energy: -226.787722
where:
bonds (distance) C4'-P energy: -56.067
bonds (distance) P-C4' energy: -50.245
flat angles C4'-P-C4' energy: -45.944
flat angles P-C4'-P energy: -31.156
tors. eta vs tors. theta energy: -43.376
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -666.026765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.026765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.937664 (E_RNA)
where:
Base-Base interactions energy: -470.393
where: short stacking energy: -204.418
Base-Backbone interact. energy: 2.898
local terms energy: -199.443437
where:
bonds (distance) C4'-P energy: -44.739
bonds (distance) P-C4' energy: -51.070
flat angles C4'-P-C4' energy: -58.151
flat angles P-C4'-P energy: -15.896
tors. eta vs tors. theta energy: -29.587
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1073.799864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.799864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.999780 (E_RNA)
where:
Base-Base interactions energy: -751.691
where: short stacking energy: -327.770
Base-Backbone interact. energy: -1.938
local terms energy: -320.370814
where:
bonds (distance) C4'-P energy: -58.888
bonds (distance) P-C4' energy: -60.883
flat angles C4'-P-C4' energy: -69.649
flat angles P-C4'-P energy: -50.602
tors. eta vs tors. theta energy: -80.348
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1038.920736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.920736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.237613 (E_RNA)
where:
Base-Base interactions energy: -728.694
where: short stacking energy: -296.308
Base-Backbone interact. energy: 0.187
local terms energy: -310.730358
where:
bonds (distance) C4'-P energy: -62.826
bonds (distance) P-C4' energy: -62.333
flat angles C4'-P-C4' energy: -71.176
flat angles P-C4'-P energy: -44.461
tors. eta vs tors. theta energy: -69.933
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -983.663641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.663641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.793926 (E_RNA)
where:
Base-Base interactions energy: -669.509
where: short stacking energy: -282.164
Base-Backbone interact. energy: 2.654
local terms energy: -316.939084
where:
bonds (distance) C4'-P energy: -62.844
bonds (distance) P-C4' energy: -54.740
flat angles C4'-P-C4' energy: -73.188
flat angles P-C4'-P energy: -47.219
tors. eta vs tors. theta energy: -78.947
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -976.793234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.793234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.319715 (E_RNA)
where:
Base-Base interactions energy: -663.230
where: short stacking energy: -282.931
Base-Backbone interact. energy: -2.286
local terms energy: -311.803945
where:
bonds (distance) C4'-P energy: -61.082
bonds (distance) P-C4' energy: -55.237
flat angles C4'-P-C4' energy: -72.003
flat angles P-C4'-P energy: -46.024
tors. eta vs tors. theta energy: -77.458
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -900.817950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.817950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.304414 (E_RNA)
where:
Base-Base interactions energy: -616.734
where: short stacking energy: -269.833
Base-Backbone interact. energy: 0.599
local terms energy: -288.169438
where:
bonds (distance) C4'-P energy: -56.940
bonds (distance) P-C4' energy: -60.364
flat angles C4'-P-C4' energy: -64.515
flat angles P-C4'-P energy: -38.909
tors. eta vs tors. theta energy: -67.442
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: 6, replica: 7
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -838.065716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.065716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.549257 (E_RNA)
where:
Base-Base interactions energy: -548.529
where: short stacking energy: -227.818
Base-Backbone interact. energy: -4.648
local terms energy: -286.372306
where:
bonds (distance) C4'-P energy: -64.300
bonds (distance) P-C4' energy: -58.804
flat angles C4'-P-C4' energy: -57.316
flat angles P-C4'-P energy: -39.526
tors. eta vs tors. theta energy: -66.426
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -827.662277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.662277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.521173 (E_RNA)
where:
Base-Base interactions energy: -557.014
where: short stacking energy: -241.931
Base-Backbone interact. energy: -0.222
local terms energy: -271.284822
where:
bonds (distance) C4'-P energy: -53.078
bonds (distance) P-C4' energy: -62.595
flat angles C4'-P-C4' energy: -69.714
flat angles P-C4'-P energy: -28.713
tors. eta vs tors. theta energy: -57.185
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -704.779454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.779454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.702306 (E_RNA)
where:
Base-Base interactions energy: -485.363
where: short stacking energy: -223.266
Base-Backbone interact. energy: 0.292
local terms energy: -220.631500
where:
bonds (distance) C4'-P energy: -54.787
bonds (distance) P-C4' energy: -43.133
flat angles C4'-P-C4' energy: -45.552
flat angles P-C4'-P energy: -37.251
tors. eta vs tors. theta energy: -39.909
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -689.602629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.602629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.623963 (E_RNA)
where:
Base-Base interactions energy: -480.221
where: short stacking energy: -195.441
Base-Backbone interact. energy: -0.322
local terms energy: -210.080991
where:
bonds (distance) C4'-P energy: -41.363
bonds (distance) P-C4' energy: -46.701
flat angles C4'-P-C4' energy: -56.277
flat angles P-C4'-P energy: -27.721
tors. eta vs tors. theta energy: -38.019
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -675.945037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.945037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.573553 (E_RNA)
where:
Base-Base interactions energy: -465.349
where: short stacking energy: -187.548
Base-Backbone interact. energy: 2.534
local terms energy: -213.758337
where:
bonds (distance) C4'-P energy: -53.065
bonds (distance) P-C4' energy: -41.258
flat angles C4'-P-C4' energy: -47.249
flat angles P-C4'-P energy: -37.839
tors. eta vs tors. theta energy: -34.347
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1062.324470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.324470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.534435 (E_RNA)
where:
Base-Base interactions energy: -735.082
where: short stacking energy: -323.688
Base-Backbone interact. energy: -1.655
local terms energy: -325.798225
where:
bonds (distance) C4'-P energy: -61.713
bonds (distance) P-C4' energy: -61.947
flat angles C4'-P-C4' energy: -71.479
flat angles P-C4'-P energy: -40.194
tors. eta vs tors. theta energy: -90.465
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1019.876128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.876128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.114558 (E_RNA)
where:
Base-Base interactions energy: -719.597
where: short stacking energy: -292.943
Base-Backbone interact. energy: -0.010
local terms energy: -300.507863
where:
bonds (distance) C4'-P energy: -64.118
bonds (distance) P-C4' energy: -62.760
flat angles C4'-P-C4' energy: -61.353
flat angles P-C4'-P energy: -40.125
tors. eta vs tors. theta energy: -72.151
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1021.456761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.456761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.791634 (E_RNA)
where:
Base-Base interactions energy: -711.541
where: short stacking energy: -294.720
Base-Backbone interact. energy: -3.257
local terms energy: -306.993189
where:
bonds (distance) C4'-P energy: -54.570
bonds (distance) P-C4' energy: -58.203
flat angles C4'-P-C4' energy: -71.092
flat angles P-C4'-P energy: -43.742
tors. eta vs tors. theta energy: -79.385
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1005.013706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.013706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.315365 (E_RNA)
where:
Base-Base interactions energy: -701.515
where: short stacking energy: -291.265
Base-Backbone interact. energy: 2.971
local terms energy: -308.771066
where:
bonds (distance) C4'-P energy: -60.129
bonds (distance) P-C4' energy: -54.803
flat angles C4'-P-C4' energy: -66.688
flat angles P-C4'-P energy: -46.031
tors. eta vs tors. theta energy: -81.121
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -903.960719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.960719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.097273 (E_RNA)
where:
Base-Base interactions energy: -625.790
where: short stacking energy: -266.164
Base-Backbone interact. energy: -1.041
local terms energy: -277.266783
where:
bonds (distance) C4'-P energy: -55.582
bonds (distance) P-C4' energy: -62.511
flat angles C4'-P-C4' energy: -55.290
flat angles P-C4'-P energy: -40.081
tors. eta vs tors. theta energy: -63.802
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -854.479824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.479824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.202269 (E_RNA)
where:
Base-Base interactions energy: -583.863
where: short stacking energy: -244.262
Base-Backbone interact. energy: 1.332
local terms energy: -272.671235
where:
bonds (distance) C4'-P energy: -55.492
bonds (distance) P-C4' energy: -55.241
flat angles C4'-P-C4' energy: -63.845
flat angles P-C4'-P energy: -43.974
tors. eta vs tors. theta energy: -54.119
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -822.340392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.340392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.558307 (E_RNA)
where:
Base-Base interactions energy: -547.073
where: short stacking energy: -243.496
Base-Backbone interact. energy: -1.513
local terms energy: -273.971762
where:
bonds (distance) C4'-P energy: -47.663
bonds (distance) P-C4' energy: -68.376
flat angles C4'-P-C4' energy: -63.589
flat angles P-C4'-P energy: -30.589
tors. eta vs tors. theta energy: -63.755
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -722.371872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.371872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.757547 (E_RNA)
where:
Base-Base interactions energy: -465.893
where: short stacking energy: -209.177
Base-Backbone interact. energy: 0.885
local terms energy: -257.749597
where:
bonds (distance) C4'-P energy: -47.284
bonds (distance) P-C4' energy: -57.071
flat angles C4'-P-C4' energy: -57.990
flat angles P-C4'-P energy: -45.295
tors. eta vs tors. theta energy: -50.110
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -673.790242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.790242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.777455 (E_RNA)
where:
Base-Base interactions energy: -444.969
where: short stacking energy: -176.470
Base-Backbone interact. energy: 2.289
local terms energy: -234.097537
where:
bonds (distance) C4'-P energy: -55.302
bonds (distance) P-C4' energy: -61.823
flat angles C4'-P-C4' energy: -54.735
flat angles P-C4'-P energy: -29.495
tors. eta vs tors. theta energy: -32.742
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -683.337885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.337885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.031890 (E_RNA)
where:
Base-Base interactions energy: -475.888
where: short stacking energy: -211.202
Base-Backbone interact. energy: -0.788
local terms energy: -207.355407
where:
bonds (distance) C4'-P energy: -47.259
bonds (distance) P-C4' energy: -49.294
flat angles C4'-P-C4' energy: -52.236
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -36.028
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1074.026816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.026816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.310224 (E_RNA)
where:
Base-Base interactions energy: -745.295
where: short stacking energy: -330.472
Base-Backbone interact. energy: 0.179
local terms energy: -329.193460
where:
bonds (distance) C4'-P energy: -62.238
bonds (distance) P-C4' energy: -60.852
flat angles C4'-P-C4' energy: -72.327
flat angles P-C4'-P energy: -46.766
tors. eta vs tors. theta energy: -87.010
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1061.225226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.225226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.566481 (E_RNA)
where:
Base-Base interactions energy: -753.664
where: short stacking energy: -307.718
Base-Backbone interact. energy: 0.674
local terms energy: -308.575804
where:
bonds (distance) C4'-P energy: -52.074
bonds (distance) P-C4' energy: -55.129
flat angles C4'-P-C4' energy: -71.950
flat angles P-C4'-P energy: -54.799
tors. eta vs tors. theta energy: -74.624
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1011.249776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.249776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.833391 (E_RNA)
where:
Base-Base interactions energy: -698.367
where: short stacking energy: -278.796
Base-Backbone interact. energy: -2.559
local terms energy: -310.907074
where:
bonds (distance) C4'-P energy: -59.799
bonds (distance) P-C4' energy: -62.772
flat angles C4'-P-C4' energy: -62.491
flat angles P-C4'-P energy: -49.315
tors. eta vs tors. theta energy: -76.530
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -963.472371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.472371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.651223 (E_RNA)
where:
Base-Base interactions energy: -666.352
where: short stacking energy: -290.002
Base-Backbone interact. energy: -0.559
local terms energy: -296.740293
where:
bonds (distance) C4'-P energy: -53.864
bonds (distance) P-C4' energy: -56.110
flat angles C4'-P-C4' energy: -65.474
flat angles P-C4'-P energy: -42.633
tors. eta vs tors. theta energy: -78.659
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -928.369880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.369880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.724674 (E_RNA)
where:
Base-Base interactions energy: -653.473
where: short stacking energy: -262.598
Base-Backbone interact. energy: -0.798
local terms energy: -275.454241
where:
bonds (distance) C4'-P energy: -58.625
bonds (distance) P-C4' energy: -63.526
flat angles C4'-P-C4' energy: -40.360
flat angles P-C4'-P energy: -45.795
tors. eta vs tors. theta energy: -67.149
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -887.520790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.520790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.993522 (E_RNA)
where:
Base-Base interactions energy: -622.252
where: short stacking energy: -268.816
Base-Backbone interact. energy: -1.295
local terms energy: -264.446425
where:
bonds (distance) C4'-P energy: -45.587
bonds (distance) P-C4' energy: -52.586
flat angles C4'-P-C4' energy: -58.014
flat angles P-C4'-P energy: -47.008
tors. eta vs tors. theta energy: -61.251
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -816.742115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.742115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.940132 (E_RNA)
where:
Base-Base interactions energy: -563.929
where: short stacking energy: -239.372
Base-Backbone interact. energy: 0.854
local terms energy: -253.865641
where:
bonds (distance) C4'-P energy: -52.428
bonds (distance) P-C4' energy: -51.656
flat angles C4'-P-C4' energy: -57.046
flat angles P-C4'-P energy: -34.793
tors. eta vs tors. theta energy: -57.943
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -721.357970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.357970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.116212 (E_RNA)
where:
Base-Base interactions energy: -466.688
where: short stacking energy: -206.646
Base-Backbone interact. energy: 1.058
local terms energy: -256.486054
where:
bonds (distance) C4'-P energy: -62.931
bonds (distance) P-C4' energy: -59.412
flat angles C4'-P-C4' energy: -52.784
flat angles P-C4'-P energy: -39.021
tors. eta vs tors. theta energy: -42.338
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -663.304435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.304435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.099703 (E_RNA)
where:
Base-Base interactions energy: -453.904
where: short stacking energy: -171.792
Base-Backbone interact. energy: -1.119
local terms energy: -209.075989
where:
bonds (distance) C4'-P energy: -51.230
bonds (distance) P-C4' energy: -60.088
flat angles C4'-P-C4' energy: -47.482
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -24.710
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -640.029380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.029380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.496547 (E_RNA)
where:
Base-Base interactions energy: -453.231
where: short stacking energy: -183.367
Base-Backbone interact. energy: 5.505
local terms energy: -192.770735
where:
bonds (distance) C4'-P energy: -34.397
bonds (distance) P-C4' energy: -60.117
flat angles C4'-P-C4' energy: -38.155
flat angles P-C4'-P energy: -29.347
tors. eta vs tors. theta energy: -30.755
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1074.215778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.215778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.681104 (E_RNA)
where:
Base-Base interactions energy: -749.019
where: short stacking energy: -317.750
Base-Backbone interact. energy: -1.195
local terms energy: -324.466490
where:
bonds (distance) C4'-P energy: -57.985
bonds (distance) P-C4' energy: -67.465
flat angles C4'-P-C4' energy: -77.913
flat angles P-C4'-P energy: -35.681
tors. eta vs tors. theta energy: -85.422
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1065.213110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.213110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.251579 (E_RNA)
where:
Base-Base interactions energy: -752.432
where: short stacking energy: -304.739
Base-Backbone interact. energy: -0.076
local terms energy: -312.743159
where:
bonds (distance) C4'-P energy: -55.814
bonds (distance) P-C4' energy: -66.925
flat angles C4'-P-C4' energy: -68.309
flat angles P-C4'-P energy: -46.292
tors. eta vs tors. theta energy: -75.403
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -972.096301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.096301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.332371 (E_RNA)
where:
Base-Base interactions energy: -667.267
where: short stacking energy: -278.662
Base-Backbone interact. energy: -0.226
local terms energy: -304.839174
where:
bonds (distance) C4'-P energy: -50.656
bonds (distance) P-C4' energy: -73.096
flat angles C4'-P-C4' energy: -65.660
flat angles P-C4'-P energy: -38.949
tors. eta vs tors. theta energy: -76.478
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -960.126748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.126748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.745055 (E_RNA)
where:
Base-Base interactions energy: -663.341
where: short stacking energy: -254.225
Base-Backbone interact. energy: 2.403
local terms energy: -302.807500
where:
bonds (distance) C4'-P energy: -66.023
bonds (distance) P-C4' energy: -65.307
flat angles C4'-P-C4' energy: -74.942
flat angles P-C4'-P energy: -31.350
tors. eta vs tors. theta energy: -65.185
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: 5, replica: 10
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -944.289012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.289012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.637927 (E_RNA)
where:
Base-Base interactions energy: -648.941
where: short stacking energy: -259.264
Base-Backbone interact. energy: 1.033
local terms energy: -299.729971
where:
bonds (distance) C4'-P energy: -58.875
bonds (distance) P-C4' energy: -55.053
flat angles C4'-P-C4' energy: -63.169
flat angles P-C4'-P energy: -47.077
tors. eta vs tors. theta energy: -75.556
Dist. restrs. and SS energy: 3.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -859.384555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.384555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.583985 (E_RNA)
where:
Base-Base interactions energy: -621.734
where: short stacking energy: -258.720
Base-Backbone interact. energy: 0.788
local terms energy: -238.637709
where:
bonds (distance) C4'-P energy: -44.962
bonds (distance) P-C4' energy: -54.126
flat angles C4'-P-C4' energy: -56.494
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: -56.593
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -793.818597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.818597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.535783 (E_RNA)
where:
Base-Base interactions energy: -542.501
where: short stacking energy: -223.548
Base-Backbone interact. energy: -1.981
local terms energy: -250.054262
where:
bonds (distance) C4'-P energy: -40.637
bonds (distance) P-C4' energy: -57.163
flat angles C4'-P-C4' energy: -69.107
flat angles P-C4'-P energy: -36.402
tors. eta vs tors. theta energy: -46.744
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -719.758466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.758466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.462017 (E_RNA)
where:
Base-Base interactions energy: -472.690
where: short stacking energy: -199.918
Base-Backbone interact. energy: -2.715
local terms energy: -245.056369
where:
bonds (distance) C4'-P energy: -46.163
bonds (distance) P-C4' energy: -61.091
flat angles C4'-P-C4' energy: -67.407
flat angles P-C4'-P energy: -29.864
tors. eta vs tors. theta energy: -40.531
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -706.687194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.687194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.120969 (E_RNA)
where:
Base-Base interactions energy: -472.481
where: short stacking energy: -207.638
Base-Backbone interact. energy: 0.600
local terms energy: -235.240513
where:
bonds (distance) C4'-P energy: -60.367
bonds (distance) P-C4' energy: -49.969
flat angles C4'-P-C4' energy: -53.481
flat angles P-C4'-P energy: -27.031
tors. eta vs tors. theta energy: -44.393
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -644.445108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.445108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.466431 (E_RNA)
where:
Base-Base interactions energy: -422.460
where: short stacking energy: -181.370
Base-Backbone interact. energy: -2.923
local terms energy: -220.083323
where:
bonds (distance) C4'-P energy: -53.270
bonds (distance) P-C4' energy: -54.198
flat angles C4'-P-C4' energy: -59.293
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -34.360
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1080.937383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.937383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.027896 (E_RNA)
where:
Base-Base interactions energy: -751.143
where: short stacking energy: -322.506
Base-Backbone interact. energy: -0.218
local terms energy: -330.666935
where:
bonds (distance) C4'-P energy: -74.210
bonds (distance) P-C4' energy: -66.312
flat angles C4'-P-C4' energy: -69.406
flat angles P-C4'-P energy: -36.704
tors. eta vs tors. theta energy: -84.035
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1069.862119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.862119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.176010 (E_RNA)
where:
Base-Base interactions energy: -750.093
where: short stacking energy: -316.377
Base-Backbone interact. energy: -2.783
local terms energy: -317.300247
where:
bonds (distance) C4'-P energy: -61.011
bonds (distance) P-C4' energy: -63.139
flat angles C4'-P-C4' energy: -66.751
flat angles P-C4'-P energy: -45.074
tors. eta vs tors. theta energy: -81.325
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -990.667138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.667138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.036580 (E_RNA)
where:
Base-Base interactions energy: -688.211
where: short stacking energy: -278.685
Base-Backbone interact. energy: -0.839
local terms energy: -301.986007
where:
bonds (distance) C4'-P energy: -62.146
bonds (distance) P-C4' energy: -63.365
flat angles C4'-P-C4' energy: -67.584
flat angles P-C4'-P energy: -43.703
tors. eta vs tors. theta energy: -65.188
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -945.920954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.920954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.391737 (E_RNA)
where:
Base-Base interactions energy: -642.126
where: short stacking energy: -293.419
Base-Backbone interact. energy: 2.657
local terms energy: -306.922148
where:
bonds (distance) C4'-P energy: -62.952
bonds (distance) P-C4' energy: -59.284
flat angles C4'-P-C4' energy: -73.240
flat angles P-C4'-P energy: -42.127
tors. eta vs tors. theta energy: -69.319
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -914.599320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.599320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.765687 (E_RNA)
where:
Base-Base interactions energy: -647.372
where: short stacking energy: -256.984
Base-Backbone interact. energy: 3.400
local terms energy: -270.793589
where:
bonds (distance) C4'-P energy: -46.634
bonds (distance) P-C4' energy: -61.253
flat angles C4'-P-C4' energy: -66.862
flat angles P-C4'-P energy: -41.088
tors. eta vs tors. theta energy: -54.956
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -843.547706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.547706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.864344 (E_RNA)
where:
Base-Base interactions energy: -591.606
where: short stacking energy: -233.523
Base-Backbone interact. energy: -1.443
local terms energy: -250.815745
where:
bonds (distance) C4'-P energy: -53.503
bonds (distance) P-C4' energy: -46.186
flat angles C4'-P-C4' energy: -65.097
flat angles P-C4'-P energy: -36.692
tors. eta vs tors. theta energy: -49.338
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -768.398085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.398085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.937539 (E_RNA)
where:
Base-Base interactions energy: -521.803
where: short stacking energy: -201.231
Base-Backbone interact. energy: -1.268
local terms energy: -245.865721
where:
bonds (distance) C4'-P energy: -50.167
bonds (distance) P-C4' energy: -64.286
flat angles C4'-P-C4' energy: -53.410
flat angles P-C4'-P energy: -37.683
tors. eta vs tors. theta energy: -40.320
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -721.577898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.577898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.966343 (E_RNA)
where:
Base-Base interactions energy: -506.965
where: short stacking energy: -212.244
Base-Backbone interact. energy: -2.221
local terms energy: -212.780356
where:
bonds (distance) C4'-P energy: -50.130
bonds (distance) P-C4' energy: -59.714
flat angles C4'-P-C4' energy: -41.480
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -39.098
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -682.969846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.969846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.459038 (E_RNA)
where:
Base-Base interactions energy: -449.309
where: short stacking energy: -185.110
Base-Backbone interact. energy: -0.050
local terms energy: -234.099270
where:
bonds (distance) C4'-P energy: -58.379
bonds (distance) P-C4' energy: -54.075
flat angles C4'-P-C4' energy: -51.512
flat angles P-C4'-P energy: -31.853
tors. eta vs tors. theta energy: -38.280
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -631.138629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.138629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.924277 (E_RNA)
where:
Base-Base interactions energy: -432.213
where: short stacking energy: -171.593
Base-Backbone interact. energy: 2.289
local terms energy: -202.999857
where:
bonds (distance) C4'-P energy: -45.207
bonds (distance) P-C4' energy: -54.909
flat angles C4'-P-C4' energy: -52.577
flat angles P-C4'-P energy: -31.645
tors. eta vs tors. theta energy: -18.661
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1069.580092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.580092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.130478 (E_RNA)
where:
Base-Base interactions energy: -739.015
where: short stacking energy: -319.024
Base-Backbone interact. energy: -1.317
local terms energy: -329.798037
where:
bonds (distance) C4'-P energy: -63.533
bonds (distance) P-C4' energy: -64.855
flat angles C4'-P-C4' energy: -72.480
flat angles P-C4'-P energy: -44.765
tors. eta vs tors. theta energy: -84.166
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1039.874780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.874780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.304297 (E_RNA)
where:
Base-Base interactions energy: -727.926
where: short stacking energy: -304.685
Base-Backbone interact. energy: -2.089
local terms energy: -310.289189
where:
bonds (distance) C4'-P energy: -55.584
bonds (distance) P-C4' energy: -66.135
flat angles C4'-P-C4' energy: -69.539
flat angles P-C4'-P energy: -43.953
tors. eta vs tors. theta energy: -75.079
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1002.443232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.443232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.144216 (E_RNA)
where:
Base-Base interactions energy: -701.882
where: short stacking energy: -295.910
Base-Backbone interact. energy: -1.200
local terms energy: -300.062667
where:
bonds (distance) C4'-P energy: -62.493
bonds (distance) P-C4' energy: -61.173
flat angles C4'-P-C4' energy: -60.718
flat angles P-C4'-P energy: -40.821
tors. eta vs tors. theta energy: -74.858
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -954.221174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.221174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.445111 (E_RNA)
where:
Base-Base interactions energy: -660.732
where: short stacking energy: -286.683
Base-Backbone interact. energy: 0.915
local terms energy: -294.627517
where:
bonds (distance) C4'-P energy: -57.377
bonds (distance) P-C4' energy: -59.361
flat angles C4'-P-C4' energy: -62.693
flat angles P-C4'-P energy: -43.660
tors. eta vs tors. theta energy: -71.537
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -897.880073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.880073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.335477 (E_RNA)
where:
Base-Base interactions energy: -617.783
where: short stacking energy: -268.534
Base-Backbone interact. energy: -2.258
local terms energy: -278.294794
where:
bonds (distance) C4'-P energy: -55.877
bonds (distance) P-C4' energy: -63.334
flat angles C4'-P-C4' energy: -58.162
flat angles P-C4'-P energy: -36.810
tors. eta vs tors. theta energy: -64.112
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -823.554262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.554262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.637096 (E_RNA)
where:
Base-Base interactions energy: -564.415
where: short stacking energy: -247.825
Base-Backbone interact. energy: 2.984
local terms energy: -263.205768
where:
bonds (distance) C4'-P energy: -57.055
bonds (distance) P-C4' energy: -62.879
flat angles C4'-P-C4' energy: -55.279
flat angles P-C4'-P energy: -33.886
tors. eta vs tors. theta energy: -54.107
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -814.995492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.995492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.601500 (E_RNA)
where:
Base-Base interactions energy: -544.844
where: short stacking energy: -217.840
Base-Backbone interact. energy: -0.176
local terms energy: -270.582021
where:
bonds (distance) C4'-P energy: -65.762
bonds (distance) P-C4' energy: -53.887
flat angles C4'-P-C4' energy: -54.658
flat angles P-C4'-P energy: -37.677
tors. eta vs tors. theta energy: -58.599
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -739.210762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.210762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.739591 (E_RNA)
where:
Base-Base interactions energy: -508.141
where: short stacking energy: -211.601
Base-Backbone interact. energy: -0.897
local terms energy: -230.701633
where:
bonds (distance) C4'-P energy: -47.492
bonds (distance) P-C4' energy: -49.506
flat angles C4'-P-C4' energy: -60.929
flat angles P-C4'-P energy: -33.349
tors. eta vs tors. theta energy: -39.426
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -674.418254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.418254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.966512 (E_RNA)
where:
Base-Base interactions energy: -436.922
where: short stacking energy: -168.976
Base-Backbone interact. energy: -2.551
local terms energy: -235.494066
where:
bonds (distance) C4'-P energy: -58.304
bonds (distance) P-C4' energy: -58.931
flat angles C4'-P-C4' energy: -47.272
flat angles P-C4'-P energy: -36.714
tors. eta vs tors. theta energy: -34.273
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -662.908234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.908234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.368764 (E_RNA)
where:
Base-Base interactions energy: -458.432
where: short stacking energy: -203.375
Base-Backbone interact. energy: -0.879
local terms energy: -204.058217
where:
bonds (distance) C4'-P energy: -41.327
bonds (distance) P-C4' energy: -42.209
flat angles C4'-P-C4' energy: -56.092
flat angles P-C4'-P energy: -28.556
tors. eta vs tors. theta energy: -35.874
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1089.616492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.616492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.763955 (E_RNA)
where:
Base-Base interactions energy: -751.183
where: short stacking energy: -326.070
Base-Backbone interact. energy: -0.882
local terms energy: -337.699641
where:
bonds (distance) C4'-P energy: -65.130
bonds (distance) P-C4' energy: -66.004
flat angles C4'-P-C4' energy: -70.750
flat angles P-C4'-P energy: -50.074
tors. eta vs tors. theta energy: -85.742
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1026.890855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.890855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.410772 (E_RNA)
where:
Base-Base interactions energy: -702.747
where: short stacking energy: -301.963
Base-Backbone interact. energy: -1.886
local terms energy: -322.778218
where:
bonds (distance) C4'-P energy: -65.592
bonds (distance) P-C4' energy: -60.392
flat angles C4'-P-C4' energy: -72.252
flat angles P-C4'-P energy: -43.040
tors. eta vs tors. theta energy: -81.502
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -997.876294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.876294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.453810 (E_RNA)
where:
Base-Base interactions energy: -680.781
where: short stacking energy: -280.929
Base-Backbone interact. energy: -2.342
local terms energy: -315.330761
where:
bonds (distance) C4'-P energy: -61.797
bonds (distance) P-C4' energy: -57.599
flat angles C4'-P-C4' energy: -71.598
flat angles P-C4'-P energy: -48.572
tors. eta vs tors. theta energy: -75.764
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -924.857156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.857156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.205707 (E_RNA)
where:
Base-Base interactions energy: -636.753
where: short stacking energy: -290.039
Base-Backbone interact. energy: -3.246
local terms energy: -285.207168
where:
bonds (distance) C4'-P energy: -50.637
bonds (distance) P-C4' energy: -54.904
flat angles C4'-P-C4' energy: -67.575
flat angles P-C4'-P energy: -41.577
tors. eta vs tors. theta energy: -70.514
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -907.540691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.540691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.925187 (E_RNA)
where:
Base-Base interactions energy: -639.234
where: short stacking energy: -278.770
Base-Backbone interact. energy: -1.844
local terms energy: -266.846979
where:
bonds (distance) C4'-P energy: -46.504
bonds (distance) P-C4' energy: -54.863
flat angles C4'-P-C4' energy: -61.114
flat angles P-C4'-P energy: -35.396
tors. eta vs tors. theta energy: -68.970
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -846.158784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.158784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.681318 (E_RNA)
where:
Base-Base interactions energy: -580.513
where: short stacking energy: -246.335
Base-Backbone interact. energy: -0.405
local terms energy: -265.764137
where:
bonds (distance) C4'-P energy: -60.151
bonds (distance) P-C4' energy: -54.543
flat angles C4'-P-C4' energy: -55.469
flat angles P-C4'-P energy: -38.170
tors. eta vs tors. theta energy: -57.430
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -802.639799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.639799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.003644 (E_RNA)
where:
Base-Base interactions energy: -545.204
where: short stacking energy: -241.108
Base-Backbone interact. energy: 0.450
local terms energy: -258.249082
where:
bonds (distance) C4'-P energy: -54.721
bonds (distance) P-C4' energy: -57.397
flat angles C4'-P-C4' energy: -51.901
flat angles P-C4'-P energy: -33.157
tors. eta vs tors. theta energy: -61.074
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -721.298337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.298337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.969582 (E_RNA)
where:
Base-Base interactions energy: -493.876
where: short stacking energy: -201.829
Base-Backbone interact. energy: -1.084
local terms energy: -227.009870
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -67.109
flat angles C4'-P-C4' energy: -46.392
flat angles P-C4'-P energy: -20.328
tors. eta vs tors. theta energy: -43.460
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -692.462488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.462488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.869231 (E_RNA)
where:
Base-Base interactions energy: -457.921
where: short stacking energy: -187.146
Base-Backbone interact. energy: 0.219
local terms energy: -235.167147
where:
bonds (distance) C4'-P energy: -47.494
bonds (distance) P-C4' energy: -73.013
flat angles C4'-P-C4' energy: -51.399
flat angles P-C4'-P energy: -33.212
tors. eta vs tors. theta energy: -30.049
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -655.757991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.757991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.292606 (E_RNA)
where:
Base-Base interactions energy: -438.283
where: short stacking energy: -193.925
Base-Backbone interact. energy: 1.186
local terms energy: -220.195508
where:
bonds (distance) C4'-P energy: -46.278
bonds (distance) P-C4' energy: -56.027
flat angles C4'-P-C4' energy: -46.724
flat angles P-C4'-P energy: -30.591
tors. eta vs tors. theta energy: -40.574
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: 1
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1087.982082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.982082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.254985 (E_RNA)
where:
Base-Base interactions energy: -750.480
where: short stacking energy: -332.123
Base-Backbone interact. energy: -0.156
local terms energy: -337.618807
where:
bonds (distance) C4'-P energy: -63.649
bonds (distance) P-C4' energy: -67.489
flat angles C4'-P-C4' energy: -74.437
flat angles P-C4'-P energy: -46.899
tors. eta vs tors. theta energy: -85.145
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1023.862744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.862744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.035235 (E_RNA)
where:
Base-Base interactions energy: -692.404
where: short stacking energy: -302.698
Base-Backbone interact. energy: 0.683
local terms energy: -332.313845
where:
bonds (distance) C4'-P energy: -65.712
bonds (distance) P-C4' energy: -63.468
flat angles C4'-P-C4' energy: -71.846
flat angles P-C4'-P energy: -47.971
tors. eta vs tors. theta energy: -83.317
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1010.321064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.321064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.198564 (E_RNA)
where:
Base-Base interactions energy: -703.458
where: short stacking energy: -288.501
Base-Backbone interact. energy: -0.581
local terms energy: -310.159195
where:
bonds (distance) C4'-P energy: -56.434
bonds (distance) P-C4' energy: -59.291
flat angles C4'-P-C4' energy: -73.903
flat angles P-C4'-P energy: -47.496
tors. eta vs tors. theta energy: -73.035
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: 4, replica: 10
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -956.051713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.051713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.314943 (E_RNA)
where:
Base-Base interactions energy: -651.626
where: short stacking energy: -279.467
Base-Backbone interact. energy: 0.443
local terms energy: -305.131691
where:
bonds (distance) C4'-P energy: -63.056
bonds (distance) P-C4' energy: -61.850
flat angles C4'-P-C4' energy: -65.648
flat angles P-C4'-P energy: -45.899
tors. eta vs tors. theta energy: -68.680
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -874.704537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.106312 (E_RNA)
where:
Base-Base interactions energy: -597.578
where: short stacking energy: -255.975
Base-Backbone interact. energy: -0.288
local terms energy: -277.240266
where:
bonds (distance) C4'-P energy: -58.286
bonds (distance) P-C4' energy: -61.060
flat angles C4'-P-C4' energy: -57.882
flat angles P-C4'-P energy: -41.459
tors. eta vs tors. theta energy: -58.553
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -857.431661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.431661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.739571 (E_RNA)
where:
Base-Base interactions energy: -607.139
where: short stacking energy: -256.522
Base-Backbone interact. energy: -1.410
local terms energy: -249.190510
where:
bonds (distance) C4'-P energy: -40.375
bonds (distance) P-C4' energy: -51.497
flat angles C4'-P-C4' energy: -70.292
flat angles P-C4'-P energy: -36.863
tors. eta vs tors. theta energy: -50.164
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -816.260976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.260976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.534764 (E_RNA)
where:
Base-Base interactions energy: -549.657
where: short stacking energy: -248.455
Base-Backbone interact. energy: -0.144
local terms energy: -266.733252
where:
bonds (distance) C4'-P energy: -48.867
bonds (distance) P-C4' energy: -60.591
flat angles C4'-P-C4' energy: -63.107
flat angles P-C4'-P energy: -36.685
tors. eta vs tors. theta energy: -57.484
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -733.352947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.352947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.763448 (E_RNA)
where:
Base-Base interactions energy: -490.656
where: short stacking energy: -205.115
Base-Backbone interact. energy: -1.692
local terms energy: -244.414719
where:
bonds (distance) C4'-P energy: -48.168
bonds (distance) P-C4' energy: -59.522
flat angles C4'-P-C4' energy: -51.288
flat angles P-C4'-P energy: -36.994
tors. eta vs tors. theta energy: -48.443
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: 9, replica: 3
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -705.032646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.032646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.356991 (E_RNA)
where:
Base-Base interactions energy: -462.067
where: short stacking energy: -202.516
Base-Backbone interact. energy: 0.106
local terms energy: -244.396335
where:
bonds (distance) C4'-P energy: -55.749
bonds (distance) P-C4' energy: -60.721
flat angles C4'-P-C4' energy: -60.591
flat angles P-C4'-P energy: -34.397
tors. eta vs tors. theta energy: -32.939
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -680.161040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.161040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.905911 (E_RNA)
where:
Base-Base interactions energy: -461.233
where: short stacking energy: -184.128
Base-Backbone interact. energy: -1.960
local terms energy: -217.713042
where:
bonds (distance) C4'-P energy: -47.768
bonds (distance) P-C4' energy: -55.735
flat angles C4'-P-C4' energy: -56.513
flat angles P-C4'-P energy: -30.742
tors. eta vs tors. theta energy: -26.955
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1064.615358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.615358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.800313 (E_RNA)
where:
Base-Base interactions energy: -744.991
where: short stacking energy: -312.091
Base-Backbone interact. energy: -0.099
local terms energy: -319.710341
where:
bonds (distance) C4'-P energy: -67.509
bonds (distance) P-C4' energy: -68.940
flat angles C4'-P-C4' energy: -70.591
flat angles P-C4'-P energy: -35.882
tors. eta vs tors. theta energy: -76.788
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1041.304580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.304580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.403221 (E_RNA)
where:
Base-Base interactions energy: -729.083
where: short stacking energy: -310.984
Base-Backbone interact. energy: -0.822
local terms energy: -311.497579
where:
bonds (distance) C4'-P energy: -64.160
bonds (distance) P-C4' energy: -63.075
flat angles C4'-P-C4' energy: -67.961
flat angles P-C4'-P energy: -45.690
tors. eta vs tors. theta energy: -70.611
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1040.914095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.914095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.480985 (E_RNA)
where:
Base-Base interactions energy: -728.302
where: short stacking energy: -309.458
Base-Backbone interact. energy: -2.367
local terms energy: -310.811926
where:
bonds (distance) C4'-P energy: -64.063
bonds (distance) P-C4' energy: -58.338
flat angles C4'-P-C4' energy: -62.563
flat angles P-C4'-P energy: -45.655
tors. eta vs tors. theta energy: -80.193
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -949.114217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.114217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.542391 (E_RNA)
where:
Base-Base interactions energy: -653.859
where: short stacking energy: -276.658
Base-Backbone interact. energy: -0.317
local terms energy: -295.366808
where:
bonds (distance) C4'-P energy: -52.788
bonds (distance) P-C4' energy: -64.646
flat angles C4'-P-C4' energy: -58.595
flat angles P-C4'-P energy: -41.882
tors. eta vs tors. theta energy: -77.455
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -911.836303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.836303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.040933 (E_RNA)
where:
Base-Base interactions energy: -635.521
where: short stacking energy: -286.676
Base-Backbone interact. energy: -0.588
local terms energy: -276.932581
where:
bonds (distance) C4'-P energy: -48.402
bonds (distance) P-C4' energy: -63.979
flat angles C4'-P-C4' energy: -64.014
flat angles P-C4'-P energy: -36.134
tors. eta vs tors. theta energy: -64.404
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -855.436530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.436530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.491541 (E_RNA)
where:
Base-Base interactions energy: -569.821
where: short stacking energy: -246.065
Base-Backbone interact. energy: -0.454
local terms energy: -286.216422
where:
bonds (distance) C4'-P energy: -48.284
bonds (distance) P-C4' energy: -66.711
flat angles C4'-P-C4' energy: -63.364
flat angles P-C4'-P energy: -47.470
tors. eta vs tors. theta energy: -60.388
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -758.606488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.606488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.718511 (E_RNA)
where:
Base-Base interactions energy: -513.530
where: short stacking energy: -236.424
Base-Backbone interact. energy: -1.730
local terms energy: -244.458567
where:
bonds (distance) C4'-P energy: -44.444
bonds (distance) P-C4' energy: -52.363
flat angles C4'-P-C4' energy: -55.593
flat angles P-C4'-P energy: -38.340
tors. eta vs tors. theta energy: -53.718
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -716.783177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.783177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.520959 (E_RNA)
where:
Base-Base interactions energy: -476.043
where: short stacking energy: -196.259
Base-Backbone interact. energy: -0.430
local terms energy: -243.048677
where:
bonds (distance) C4'-P energy: -45.462
bonds (distance) P-C4' energy: -59.352
flat angles C4'-P-C4' energy: -66.609
flat angles P-C4'-P energy: -38.081
tors. eta vs tors. theta energy: -33.544
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -719.408523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.408523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.932908 (E_RNA)
where:
Base-Base interactions energy: -500.770
where: short stacking energy: -214.551
Base-Backbone interact. energy: -0.176
local terms energy: -218.986678
where:
bonds (distance) C4'-P energy: -40.079
bonds (distance) P-C4' energy: -47.691
flat angles C4'-P-C4' energy: -53.855
flat angles P-C4'-P energy: -29.407
tors. eta vs tors. theta energy: -47.955
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -669.761454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.761454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.586857 (E_RNA)
where:
Base-Base interactions energy: -439.154
where: short stacking energy: -190.656
Base-Backbone interact. energy: -0.872
local terms energy: -230.561066
where:
bonds (distance) C4'-P energy: -53.426
bonds (distance) P-C4' energy: -56.075
flat angles C4'-P-C4' energy: -57.595
flat angles P-C4'-P energy: -27.337
tors. eta vs tors. theta energy: -36.128
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1071.574225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.574225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.335437 (E_RNA)
where:
Base-Base interactions energy: -757.450
where: short stacking energy: -313.453
Base-Backbone interact. energy: 2.304
local terms energy: -318.190088
where:
bonds (distance) C4'-P energy: -59.178
bonds (distance) P-C4' energy: -68.034
flat angles C4'-P-C4' energy: -71.023
flat angles P-C4'-P energy: -41.555
tors. eta vs tors. theta energy: -78.400
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1012.948403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.948403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.232008 (E_RNA)
where:
Base-Base interactions energy: -699.939
where: short stacking energy: -289.015
Base-Backbone interact. energy: 0.481
local terms energy: -313.773901
where:
bonds (distance) C4'-P energy: -59.870
bonds (distance) P-C4' energy: -61.871
flat angles C4'-P-C4' energy: -64.389
flat angles P-C4'-P energy: -48.538
tors. eta vs tors. theta energy: -79.106
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1024.288064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.288064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.650285 (E_RNA)
where:
Base-Base interactions energy: -714.430
where: short stacking energy: -309.377
Base-Backbone interact. energy: -1.156
local terms energy: -309.064505
where:
bonds (distance) C4'-P energy: -60.784
bonds (distance) P-C4' energy: -53.753
flat angles C4'-P-C4' energy: -73.397
flat angles P-C4'-P energy: -45.853
tors. eta vs tors. theta energy: -75.277
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -946.767980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.767980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.402777 (E_RNA)
where:
Base-Base interactions energy: -646.893
where: short stacking energy: -268.175
Base-Backbone interact. energy: -1.152
local terms energy: -299.357992
where:
bonds (distance) C4'-P energy: -55.194
bonds (distance) P-C4' energy: -63.705
flat angles C4'-P-C4' energy: -62.633
flat angles P-C4'-P energy: -46.523
tors. eta vs tors. theta energy: -71.303
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -913.434424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.434424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.278269 (E_RNA)
where:
Base-Base interactions energy: -624.224
where: short stacking energy: -268.290
Base-Backbone interact. energy: 0.678
local terms energy: -290.731865
where:
bonds (distance) C4'-P energy: -56.110
bonds (distance) P-C4' energy: -59.183
flat angles C4'-P-C4' energy: -61.680
flat angles P-C4'-P energy: -47.539
tors. eta vs tors. theta energy: -66.220
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -862.243670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.243670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.457865 (E_RNA)
where:
Base-Base interactions energy: -589.802
where: short stacking energy: -252.040
Base-Backbone interact. energy: -1.433
local terms energy: -271.222370
where:
bonds (distance) C4'-P energy: -61.166
bonds (distance) P-C4' energy: -57.900
flat angles C4'-P-C4' energy: -63.352
flat angles P-C4'-P energy: -31.540
tors. eta vs tors. theta energy: -57.264
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -753.963490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.963490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.909103 (E_RNA)
where:
Base-Base interactions energy: -510.824
where: short stacking energy: -216.643
Base-Backbone interact. energy: -0.579
local terms energy: -243.506563
where:
bonds (distance) C4'-P energy: -58.320
bonds (distance) P-C4' energy: -56.248
flat angles C4'-P-C4' energy: -53.977
flat angles P-C4'-P energy: -39.441
tors. eta vs tors. theta energy: -35.520
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -715.664505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.664505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.145998 (E_RNA)
where:
Base-Base interactions energy: -482.916
where: short stacking energy: -196.282
Base-Backbone interact. energy: -1.089
local terms energy: -235.141259
where:
bonds (distance) C4'-P energy: -50.126
bonds (distance) P-C4' energy: -61.528
flat angles C4'-P-C4' energy: -63.979
flat angles P-C4'-P energy: -27.773
tors. eta vs tors. theta energy: -31.734
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: 9, replica: 3
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -711.110709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.110709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.601180 (E_RNA)
where:
Base-Base interactions energy: -477.680
where: short stacking energy: -202.104
Base-Backbone interact. energy: 6.809
local terms energy: -240.729462
where:
bonds (distance) C4'-P energy: -51.227
bonds (distance) P-C4' energy: -55.775
flat angles C4'-P-C4' energy: -50.229
flat angles P-C4'-P energy: -39.355
tors. eta vs tors. theta energy: -44.143
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -659.142322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.142322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.282788 (E_RNA)
where:
Base-Base interactions energy: -437.973
where: short stacking energy: -180.052
Base-Backbone interact. energy: 3.673
local terms energy: -225.983672
where:
bonds (distance) C4'-P energy: -58.842
bonds (distance) P-C4' energy: -57.206
flat angles C4'-P-C4' energy: -47.365
flat angles P-C4'-P energy: -33.563
tors. eta vs tors. theta energy: -29.008
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1092.936043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.936043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.390083 (E_RNA)
where:
Base-Base interactions energy: -762.317
where: short stacking energy: -318.491
Base-Backbone interact. energy: -2.858
local terms energy: -331.215405
where:
bonds (distance) C4'-P energy: -64.284
bonds (distance) P-C4' energy: -71.706
flat angles C4'-P-C4' energy: -73.096
flat angles P-C4'-P energy: -36.720
tors. eta vs tors. theta energy: -85.408
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1032.606530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.606530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.702451 (E_RNA)
where:
Base-Base interactions energy: -719.367
where: short stacking energy: -307.662
Base-Backbone interact. energy: 1.376
local terms energy: -318.711488
where:
bonds (distance) C4'-P energy: -72.300
bonds (distance) P-C4' energy: -60.553
flat angles C4'-P-C4' energy: -68.399
flat angles P-C4'-P energy: -44.791
tors. eta vs tors. theta energy: -72.668
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: 6
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1002.668465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.668465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.734954 (E_RNA)
where:
Base-Base interactions energy: -705.549
where: short stacking energy: -292.076
Base-Backbone interact. energy: -1.107
local terms energy: -296.079260
where:
bonds (distance) C4'-P energy: -65.674
bonds (distance) P-C4' energy: -61.792
flat angles C4'-P-C4' energy: -62.216
flat angles P-C4'-P energy: -37.181
tors. eta vs tors. theta energy: -69.216
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -981.563976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.563976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.036126 (E_RNA)
where:
Base-Base interactions energy: -687.670
where: short stacking energy: -285.968
Base-Backbone interact. energy: -0.335
local terms energy: -294.031174
where:
bonds (distance) C4'-P energy: -56.781
bonds (distance) P-C4' energy: -49.334
flat angles C4'-P-C4' energy: -62.225
flat angles P-C4'-P energy: -45.843
tors. eta vs tors. theta energy: -79.848
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -897.339737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.339737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.732092 (E_RNA)
where:
Base-Base interactions energy: -616.261
where: short stacking energy: -264.551
Base-Backbone interact. energy: -1.330
local terms energy: -280.140447
where:
bonds (distance) C4'-P energy: -53.204
bonds (distance) P-C4' energy: -58.855
flat angles C4'-P-C4' energy: -65.803
flat angles P-C4'-P energy: -39.378
tors. eta vs tors. theta energy: -62.900
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -813.857331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.857331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.235010 (E_RNA)
where:
Base-Base interactions energy: -546.674
where: short stacking energy: -227.834
Base-Backbone interact. energy: -0.815
local terms energy: -266.745699
where:
bonds (distance) C4'-P energy: -55.357
bonds (distance) P-C4' energy: -48.136
flat angles C4'-P-C4' energy: -69.179
flat angles P-C4'-P energy: -43.409
tors. eta vs tors. theta energy: -50.664
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -780.481254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.481254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.197914 (E_RNA)
where:
Base-Base interactions energy: -551.238
where: short stacking energy: -230.485
Base-Backbone interact. energy: 0.880
local terms energy: -232.839861
where:
bonds (distance) C4'-P energy: -54.938
bonds (distance) P-C4' energy: -47.444
flat angles C4'-P-C4' energy: -58.349
flat angles P-C4'-P energy: -28.059
tors. eta vs tors. theta energy: -44.050
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: 8, replica: 7
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -744.383385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.383385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.645675 (E_RNA)
where:
Base-Base interactions energy: -521.843
where: short stacking energy: -220.317
Base-Backbone interact. energy: -0.162
local terms energy: -222.640791
where:
bonds (distance) C4'-P energy: -50.874
bonds (distance) P-C4' energy: -52.204
flat angles C4'-P-C4' energy: -54.416
flat angles P-C4'-P energy: -31.296
tors. eta vs tors. theta energy: -33.850
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -693.931138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.931138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.013098 (E_RNA)
where:
Base-Base interactions energy: -464.450
where: short stacking energy: -216.469
Base-Backbone interact. energy: -0.653
local terms energy: -230.910260
where:
bonds (distance) C4'-P energy: -48.994
bonds (distance) P-C4' energy: -53.222
flat angles C4'-P-C4' energy: -53.527
flat angles P-C4'-P energy: -32.393
tors. eta vs tors. theta energy: -42.774
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -688.395014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.395014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.308579 (E_RNA)
where:
Base-Base interactions energy: -476.587
where: short stacking energy: -183.909
Base-Backbone interact. energy: 2.426
local terms energy: -215.147900
where:
bonds (distance) C4'-P energy: -53.199
bonds (distance) P-C4' energy: -51.652
flat angles C4'-P-C4' energy: -42.127
flat angles P-C4'-P energy: -36.749
tors. eta vs tors. theta energy: -31.421
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1090.852342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.852342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.809514 (E_RNA)
where:
Base-Base interactions energy: -758.786
where: short stacking energy: -321.338
Base-Backbone interact. energy: -0.860
local terms energy: -334.163657
where:
bonds (distance) C4'-P energy: -62.326
bonds (distance) P-C4' energy: -69.237
flat angles C4'-P-C4' energy: -71.585
flat angles P-C4'-P energy: -47.859
tors. eta vs tors. theta energy: -83.157
Dist. restrs. and SS energy: 2.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1056.053402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.053402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.340778 (E_RNA)
where:
Base-Base interactions energy: -738.586
where: short stacking energy: -312.222
Base-Backbone interact. energy: -3.351
local terms energy: -316.403675
where:
bonds (distance) C4'-P energy: -66.533
bonds (distance) P-C4' energy: -60.207
flat angles C4'-P-C4' energy: -67.923
flat angles P-C4'-P energy: -37.774
tors. eta vs tors. theta energy: -83.967
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1012.014194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.014194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.134020 (E_RNA)
where:
Base-Base interactions energy: -704.846
where: short stacking energy: -291.214
Base-Backbone interact. energy: -1.152
local terms energy: -306.135549
where:
bonds (distance) C4'-P energy: -57.395
bonds (distance) P-C4' energy: -52.470
flat angles C4'-P-C4' energy: -69.609
flat angles P-C4'-P energy: -49.857
tors. eta vs tors. theta energy: -76.805
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -976.670461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.670461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.641012 (E_RNA)
where:
Base-Base interactions energy: -688.974
where: short stacking energy: -286.857
Base-Backbone interact. energy: 0.133
local terms energy: -290.800074
where:
bonds (distance) C4'-P energy: -56.947
bonds (distance) P-C4' energy: -59.931
flat angles C4'-P-C4' energy: -67.257
flat angles P-C4'-P energy: -32.131
tors. eta vs tors. theta energy: -74.535
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -885.964774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.964774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.538974 (E_RNA)
where:
Base-Base interactions energy: -606.979
where: short stacking energy: -255.255
Base-Backbone interact. energy: 1.092
local terms energy: -280.652018
where:
bonds (distance) C4'-P energy: -52.093
bonds (distance) P-C4' energy: -58.234
flat angles C4'-P-C4' energy: -64.831
flat angles P-C4'-P energy: -44.695
tors. eta vs tors. theta energy: -60.800
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -821.637442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.637442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.205776 (E_RNA)
where:
Base-Base interactions energy: -542.331
where: short stacking energy: -222.929
Base-Backbone interact. energy: -0.920
local terms energy: -278.954212
where:
bonds (distance) C4'-P energy: -51.390
bonds (distance) P-C4' energy: -56.359
flat angles C4'-P-C4' energy: -67.568
flat angles P-C4'-P energy: -44.680
tors. eta vs tors. theta energy: -58.957
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -753.112316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.112316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.439561 (E_RNA)
where:
Base-Base interactions energy: -507.665
where: short stacking energy: -222.706
Base-Backbone interact. energy: -2.356
local terms energy: -243.418121
where:
bonds (distance) C4'-P energy: -58.941
bonds (distance) P-C4' energy: -57.045
flat angles C4'-P-C4' energy: -59.944
flat angles P-C4'-P energy: -34.465
tors. eta vs tors. theta energy: -33.023
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -742.964805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.964805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.720294 (E_RNA)
where:
Base-Base interactions energy: -511.674
where: short stacking energy: -219.362
Base-Backbone interact. energy: -0.843
local terms energy: -234.203704
where:
bonds (distance) C4'-P energy: -43.041
bonds (distance) P-C4' energy: -57.491
flat angles C4'-P-C4' energy: -68.688
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -39.693
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: 9, replica: 8
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -677.060503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.060503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.042567 (E_RNA)
where:
Base-Base interactions energy: -447.788
where: short stacking energy: -201.794
Base-Backbone interact. energy: -1.554
local terms energy: -229.700996
where:
bonds (distance) C4'-P energy: -50.157
bonds (distance) P-C4' energy: -59.901
flat angles C4'-P-C4' energy: -45.069
flat angles P-C4'-P energy: -34.667
tors. eta vs tors. theta energy: -39.908
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -671.338709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.338709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.138671 (E_RNA)
where:
Base-Base interactions energy: -456.391
where: short stacking energy: -205.249
Base-Backbone interact. energy: 4.068
local terms energy: -219.815239
where:
bonds (distance) C4'-P energy: -39.673
bonds (distance) P-C4' energy: -46.158
flat angles C4'-P-C4' energy: -63.216
flat angles P-C4'-P energy: -35.167
tors. eta vs tors. theta energy: -35.601
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1075.414689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.414689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.863390 (E_RNA)
where:
Base-Base interactions energy: -748.297
where: short stacking energy: -312.182
Base-Backbone interact. energy: -4.121
local terms energy: -326.445226
where:
bonds (distance) C4'-P energy: -63.008
bonds (distance) P-C4' energy: -70.481
flat angles C4'-P-C4' energy: -72.708
flat angles P-C4'-P energy: -39.720
tors. eta vs tors. theta energy: -80.528
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: 2, replica: 9
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1050.862602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.862602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.294779 (E_RNA)
where:
Base-Base interactions energy: -743.842
where: short stacking energy: -298.273
Base-Backbone interact. energy: -2.787
local terms energy: -304.665721
where:
bonds (distance) C4'-P energy: -56.203
bonds (distance) P-C4' energy: -62.291
flat angles C4'-P-C4' energy: -65.274
flat angles P-C4'-P energy: -47.105
tors. eta vs tors. theta energy: -73.793
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1010.125212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.125212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.387225 (E_RNA)
where:
Base-Base interactions energy: -704.698
where: short stacking energy: -287.929
Base-Backbone interact. energy: 0.107
local terms energy: -305.797021
where:
bonds (distance) C4'-P energy: -59.086
bonds (distance) P-C4' energy: -59.815
flat angles C4'-P-C4' energy: -68.414
flat angles P-C4'-P energy: -43.360
tors. eta vs tors. theta energy: -75.123
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -958.029993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.029993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.950832 (E_RNA)
where:
Base-Base interactions energy: -657.398
where: short stacking energy: -287.745
Base-Backbone interact. energy: 6.940
local terms energy: -311.492569
where:
bonds (distance) C4'-P energy: -57.883
bonds (distance) P-C4' energy: -62.420
flat angles C4'-P-C4' energy: -67.824
flat angles P-C4'-P energy: -47.707
tors. eta vs tors. theta energy: -75.659
Dist. restrs. and SS energy: 3.921 (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: 5
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -877.904885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.904885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.409685 (E_RNA)
where:
Base-Base interactions energy: -609.398
where: short stacking energy: -244.006
Base-Backbone interact. energy: 1.446
local terms energy: -270.458455
where:
bonds (distance) C4'-P energy: -68.277
bonds (distance) P-C4' energy: -62.415
flat angles C4'-P-C4' energy: -57.071
flat angles P-C4'-P energy: -27.442
tors. eta vs tors. theta energy: -55.253
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -872.306366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.306366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.814854 (E_RNA)
where:
Base-Base interactions energy: -610.840
where: short stacking energy: -255.913
Base-Backbone interact. energy: -1.597
local terms energy: -260.378168
where:
bonds (distance) C4'-P energy: -41.216
bonds (distance) P-C4' energy: -59.979
flat angles C4'-P-C4' energy: -64.560
flat angles P-C4'-P energy: -39.511
tors. eta vs tors. theta energy: -55.113
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -757.654950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.654950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.299704 (E_RNA)
where:
Base-Base interactions energy: -521.080
where: short stacking energy: -194.641
Base-Backbone interact. energy: -0.356
local terms energy: -236.864089
where:
bonds (distance) C4'-P energy: -45.530
bonds (distance) P-C4' energy: -68.773
flat angles C4'-P-C4' energy: -52.563
flat angles P-C4'-P energy: -22.324
tors. eta vs tors. theta energy: -47.674
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -729.396484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.396484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.622562 (E_RNA)
where:
Base-Base interactions energy: -490.226
where: short stacking energy: -197.674
Base-Backbone interact. energy: 2.347
local terms energy: -241.743507
where:
bonds (distance) C4'-P energy: -45.974
bonds (distance) P-C4' energy: -64.943
flat angles C4'-P-C4' energy: -62.054
flat angles P-C4'-P energy: -38.942
tors. eta vs tors. theta energy: -29.831
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -662.790218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.790218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.466684 (E_RNA)
where:
Base-Base interactions energy: -446.221
where: short stacking energy: -180.827
Base-Backbone interact. energy: -1.707
local terms energy: -219.538398
where:
bonds (distance) C4'-P energy: -37.711
bonds (distance) P-C4' energy: -58.162
flat angles C4'-P-C4' energy: -57.886
flat angles P-C4'-P energy: -40.288
tors. eta vs tors. theta energy: -25.491
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: 10, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -655.821415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.821415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.516895 (E_RNA)
where:
Base-Base interactions energy: -440.137
where: short stacking energy: -187.083
Base-Backbone interact. energy: 1.282
local terms energy: -217.661149
where:
bonds (distance) C4'-P energy: -46.197
bonds (distance) P-C4' energy: -52.829
flat angles C4'-P-C4' energy: -62.209
flat angles P-C4'-P energy: -26.685
tors. eta vs tors. theta energy: -29.740
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1058.879071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.879071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.121335 (E_RNA)
where:
Base-Base interactions energy: -726.548
where: short stacking energy: -314.586
Base-Backbone interact. energy: -1.509
local terms energy: -331.063904
where:
bonds (distance) C4'-P energy: -63.279
bonds (distance) P-C4' energy: -71.563
flat angles C4'-P-C4' energy: -66.679
flat angles P-C4'-P energy: -50.825
tors. eta vs tors. theta energy: -78.718
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1037.574741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.574741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.812851 (E_RNA)
where:
Base-Base interactions energy: -717.917
where: short stacking energy: -285.270
Base-Backbone interact. energy: 0.418
local terms energy: -320.313945
where:
bonds (distance) C4'-P energy: -63.983
bonds (distance) P-C4' energy: -69.187
flat angles C4'-P-C4' energy: -66.176
flat angles P-C4'-P energy: -43.375
tors. eta vs tors. theta energy: -77.593
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1014.162846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.162846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.461700 (E_RNA)
where:
Base-Base interactions energy: -717.929
where: short stacking energy: -284.094
Base-Backbone interact. energy: -1.658
local terms energy: -294.874104
where:
bonds (distance) C4'-P energy: -62.004
bonds (distance) P-C4' energy: -44.963
flat angles C4'-P-C4' energy: -69.685
flat angles P-C4'-P energy: -45.668
tors. eta vs tors. theta energy: -72.554
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -957.947525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.947525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.135881 (E_RNA)
where:
Base-Base interactions energy: -650.867
where: short stacking energy: -277.571
Base-Backbone interact. energy: -3.048
local terms energy: -304.220255
where:
bonds (distance) C4'-P energy: -61.146
bonds (distance) P-C4' energy: -58.523
flat angles C4'-P-C4' energy: -64.906
flat angles P-C4'-P energy: -43.213
tors. eta vs tors. theta energy: -76.432
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -896.776801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.776801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.278801 (E_RNA)
where:
Base-Base interactions energy: -606.365
where: short stacking energy: -247.163
Base-Backbone interact. energy: -1.595
local terms energy: -289.318892
where:
bonds (distance) C4'-P energy: -63.529
bonds (distance) P-C4' energy: -62.218
flat angles C4'-P-C4' energy: -60.273
flat angles P-C4'-P energy: -47.062
tors. eta vs tors. theta energy: -56.237
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -873.168751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.168751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.260634 (E_RNA)
where:
Base-Base interactions energy: -601.424
where: short stacking energy: -277.441
Base-Backbone interact. energy: 0.382
local terms energy: -273.219208
where:
bonds (distance) C4'-P energy: -53.671
bonds (distance) P-C4' energy: -58.017
flat angles C4'-P-C4' energy: -65.374
flat angles P-C4'-P energy: -25.027
tors. eta vs tors. theta energy: -71.131
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -759.324185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.324185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.143651 (E_RNA)
where:
Base-Base interactions energy: -507.737
where: short stacking energy: -222.994
Base-Backbone interact. energy: -0.596
local terms energy: -251.810244
where:
bonds (distance) C4'-P energy: -53.029
bonds (distance) P-C4' energy: -65.905
flat angles C4'-P-C4' energy: -56.594
flat angles P-C4'-P energy: -34.641
tors. eta vs tors. theta energy: -41.641
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -732.131190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.131190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.481512 (E_RNA)
where:
Base-Base interactions energy: -490.484
where: short stacking energy: -214.898
Base-Backbone interact. energy: 0.962
local terms energy: -242.959460
where:
bonds (distance) C4'-P energy: -63.768
bonds (distance) P-C4' energy: -55.354
flat angles C4'-P-C4' energy: -58.475
flat angles P-C4'-P energy: -25.118
tors. eta vs tors. theta energy: -40.245
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -677.589887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.589887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.132200 (E_RNA)
where:
Base-Base interactions energy: -448.619
where: short stacking energy: -177.823
Base-Backbone interact. energy: 5.628
local terms energy: -235.141429
where:
bonds (distance) C4'-P energy: -63.853
bonds (distance) P-C4' energy: -62.341
flat angles C4'-P-C4' energy: -46.512
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -36.950
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -662.366373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.366373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.698227 (E_RNA)
where:
Base-Base interactions energy: -440.806
where: short stacking energy: -187.553
Base-Backbone interact. energy: 3.251
local terms energy: -226.143289
where:
bonds (distance) C4'-P energy: -53.535
bonds (distance) P-C4' energy: -46.714
flat angles C4'-P-C4' energy: -59.215
flat angles P-C4'-P energy: -33.719
tors. eta vs tors. theta energy: -32.961
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: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1066.503899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.503899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.606599 (E_RNA)
where:
Base-Base interactions energy: -730.867
where: short stacking energy: -307.737
Base-Backbone interact. energy: -0.225
local terms energy: -338.514609
where:
bonds (distance) C4'-P energy: -67.680
bonds (distance) P-C4' energy: -74.510
flat angles C4'-P-C4' energy: -71.656
flat angles P-C4'-P energy: -43.824
tors. eta vs tors. theta energy: -80.845
Dist. restrs. and SS energy: 3.103 (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: 9
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1025.511279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.511279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.639587 (E_RNA)
where:
Base-Base interactions energy: -714.806
where: short stacking energy: -313.158
Base-Backbone interact. energy: -1.462
local terms energy: -310.371959
where:
bonds (distance) C4'-P energy: -60.958
bonds (distance) P-C4' energy: -53.035
flat angles C4'-P-C4' energy: -70.529
flat angles P-C4'-P energy: -49.299
tors. eta vs tors. theta energy: -76.551
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -989.732508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.732508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.298819 (E_RNA)
where:
Base-Base interactions energy: -690.707
where: short stacking energy: -279.965
Base-Backbone interact. energy: -2.482
local terms energy: -297.109801
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -58.967
flat angles C4'-P-C4' energy: -69.635
flat angles P-C4'-P energy: -37.856
tors. eta vs tors. theta energy: -68.605
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -937.434324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.434324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.607244 (E_RNA)
where:
Base-Base interactions energy: -644.763
where: short stacking energy: -278.343
Base-Backbone interact. energy: 0.004
local terms energy: -292.848041
where:
bonds (distance) C4'-P energy: -56.653
bonds (distance) P-C4' energy: -67.713
flat angles C4'-P-C4' energy: -65.894
flat angles P-C4'-P energy: -42.305
tors. eta vs tors. theta energy: -60.283
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -911.182914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.182914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.087662 (E_RNA)
where:
Base-Base interactions energy: -628.427
where: short stacking energy: -281.367
Base-Backbone interact. energy: 0.537
local terms energy: -284.197743
where:
bonds (distance) C4'-P energy: -59.084
bonds (distance) P-C4' energy: -47.466
flat angles C4'-P-C4' energy: -67.866
flat angles P-C4'-P energy: -36.120
tors. eta vs tors. theta energy: -73.662
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: 6, replica: 2
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -855.493315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.493315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.913311 (E_RNA)
where:
Base-Base interactions energy: -585.683
where: short stacking energy: -238.481
Base-Backbone interact. energy: -0.894
local terms energy: -269.335849
where:
bonds (distance) C4'-P energy: -53.756
bonds (distance) P-C4' energy: -57.613
flat angles C4'-P-C4' energy: -60.603
flat angles P-C4'-P energy: -38.540
tors. eta vs tors. theta energy: -58.825
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -786.175137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.175137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.755368 (E_RNA)
where:
Base-Base interactions energy: -533.148
where: short stacking energy: -235.447
Base-Backbone interact. energy: -1.784
local terms energy: -251.823463
where:
bonds (distance) C4'-P energy: -43.502
bonds (distance) P-C4' energy: -50.368
flat angles C4'-P-C4' energy: -55.472
flat angles P-C4'-P energy: -43.647
tors. eta vs tors. theta energy: -58.835
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -745.704009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.704009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.305004 (E_RNA)
where:
Base-Base interactions energy: -521.888
where: short stacking energy: -217.734
Base-Backbone interact. energy: -0.060
local terms energy: -224.356826
where:
bonds (distance) C4'-P energy: -44.890
bonds (distance) P-C4' energy: -52.270
flat angles C4'-P-C4' energy: -63.982
flat angles P-C4'-P energy: -17.856
tors. eta vs tors. theta energy: -45.360
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -671.866587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.866587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.141460 (E_RNA)
where:
Base-Base interactions energy: -455.544
where: short stacking energy: -201.198
Base-Backbone interact. energy: -1.381
local terms energy: -215.216452
where:
bonds (distance) C4'-P energy: -46.820
bonds (distance) P-C4' energy: -40.712
flat angles C4'-P-C4' energy: -58.211
flat angles P-C4'-P energy: -40.626
tors. eta vs tors. theta energy: -28.847
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -648.094344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.094344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.710672 (E_RNA)
where:
Base-Base interactions energy: -439.988
where: short stacking energy: -203.426
Base-Backbone interact. energy: -1.078
local terms energy: -207.644538
where:
bonds (distance) C4'-P energy: -45.553
bonds (distance) P-C4' energy: -48.275
flat angles C4'-P-C4' energy: -45.887
flat angles P-C4'-P energy: -34.298
tors. eta vs tors. theta energy: -33.632
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: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1073.759520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.759520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.611697 (E_RNA)
where:
Base-Base interactions energy: -746.358
where: short stacking energy: -309.480
Base-Backbone interact. energy: -3.771
local terms energy: -326.482539
where:
bonds (distance) C4'-P energy: -58.909
bonds (distance) P-C4' energy: -61.344
flat angles C4'-P-C4' energy: -78.478
flat angles P-C4'-P energy: -47.993
tors. eta vs tors. theta energy: -79.758
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1047.578410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.578410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.829860 (E_RNA)
where:
Base-Base interactions energy: -723.936
where: short stacking energy: -303.760
Base-Backbone interact. energy: 0.256
local terms energy: -326.150324
where:
bonds (distance) C4'-P energy: -64.430
bonds (distance) P-C4' energy: -57.303
flat angles C4'-P-C4' energy: -72.416
flat angles P-C4'-P energy: -49.384
tors. eta vs tors. theta energy: -82.618
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -992.957591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.957591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.597649 (E_RNA)
where:
Base-Base interactions energy: -687.064
where: short stacking energy: -287.689
Base-Backbone interact. energy: -0.088
local terms energy: -306.445777
where:
bonds (distance) C4'-P energy: -56.037
bonds (distance) P-C4' energy: -66.380
flat angles C4'-P-C4' energy: -66.628
flat angles P-C4'-P energy: -49.688
tors. eta vs tors. theta energy: -67.713
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -937.789792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.789792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.961674 (E_RNA)
where:
Base-Base interactions energy: -656.991
where: short stacking energy: -286.565
Base-Backbone interact. energy: 4.534
local terms energy: -285.503893
where:
bonds (distance) C4'-P energy: -56.520
bonds (distance) P-C4' energy: -52.933
flat angles C4'-P-C4' energy: -64.899
flat angles P-C4'-P energy: -39.294
tors. eta vs tors. theta energy: -71.859
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -895.934402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.934402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.777920 (E_RNA)
where:
Base-Base interactions energy: -615.317
where: short stacking energy: -256.208
Base-Backbone interact. energy: -0.200
local terms energy: -283.260870
where:
bonds (distance) C4'-P energy: -47.370
bonds (distance) P-C4' energy: -55.943
flat angles C4'-P-C4' energy: -72.699
flat angles P-C4'-P energy: -45.930
tors. eta vs tors. theta energy: -61.319
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -868.093848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.093848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.708445 (E_RNA)
where:
Base-Base interactions energy: -590.578
where: short stacking energy: -256.017
Base-Backbone interact. energy: 0.177
local terms energy: -278.307422
where:
bonds (distance) C4'-P energy: -59.873
bonds (distance) P-C4' energy: -62.757
flat angles C4'-P-C4' energy: -61.136
flat angles P-C4'-P energy: -30.600
tors. eta vs tors. theta energy: -63.941
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -793.813962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.813962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.786566 (E_RNA)
where:
Base-Base interactions energy: -542.724
where: short stacking energy: -235.263
Base-Backbone interact. energy: -1.419
local terms energy: -250.644121
where:
bonds (distance) C4'-P energy: -48.127
bonds (distance) P-C4' energy: -60.398
flat angles C4'-P-C4' energy: -60.008
flat angles P-C4'-P energy: -34.574
tors. eta vs tors. theta energy: -47.537
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -730.541008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.541008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.903890 (E_RNA)
where:
Base-Base interactions energy: -510.068
where: short stacking energy: -218.394
Base-Backbone interact. energy: 0.988
local terms energy: -221.824136
where:
bonds (distance) C4'-P energy: -36.567
bonds (distance) P-C4' energy: -62.315
flat angles C4'-P-C4' energy: -52.920
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -701.387406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.387406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.241040 (E_RNA)
where:
Base-Base interactions energy: -475.491
where: short stacking energy: -194.871
Base-Backbone interact. energy: 0.662
local terms energy: -227.411660
where:
bonds (distance) C4'-P energy: -53.600
bonds (distance) P-C4' energy: -59.278
flat angles C4'-P-C4' energy: -47.778
flat angles P-C4'-P energy: -28.089
tors. eta vs tors. theta energy: -38.666
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -661.693037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.693037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.444556 (E_RNA)
where:
Base-Base interactions energy: -449.779
where: short stacking energy: -200.493
Base-Backbone interact. energy: 1.746
local terms energy: -214.412176
where:
bonds (distance) C4'-P energy: -51.438
bonds (distance) P-C4' energy: -49.746
flat angles C4'-P-C4' energy: -44.764
flat angles P-C4'-P energy: -31.188
tors. eta vs tors. theta energy: -37.276
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1091.761816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.761816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.898549 (E_RNA)
where:
Base-Base interactions energy: -762.027
where: short stacking energy: -320.856
Base-Backbone interact. energy: -1.641
local terms energy: -330.230387
where:
bonds (distance) C4'-P energy: -61.509
bonds (distance) P-C4' energy: -64.330
flat angles C4'-P-C4' energy: -73.847
flat angles P-C4'-P energy: -41.241
tors. eta vs tors. theta energy: -89.304
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1028.773431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.773431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.751993 (E_RNA)
where:
Base-Base interactions energy: -711.230
where: short stacking energy: -311.059
Base-Backbone interact. energy: 0.064
local terms energy: -320.586422
where:
bonds (distance) C4'-P energy: -60.015
bonds (distance) P-C4' energy: -66.346
flat angles C4'-P-C4' energy: -67.504
flat angles P-C4'-P energy: -39.170
tors. eta vs tors. theta energy: -87.551
Dist. restrs. and SS energy: 2.979 (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: 6
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1009.522816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.522816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.796089 (E_RNA)
where:
Base-Base interactions energy: -718.729
where: short stacking energy: -296.282
Base-Backbone interact. energy: 4.819
local terms energy: -295.885977
where:
bonds (distance) C4'-P energy: -58.180
bonds (distance) P-C4' energy: -54.724
flat angles C4'-P-C4' energy: -63.120
flat angles P-C4'-P energy: -51.229
tors. eta vs tors. theta energy: -68.634
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -932.056379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.056379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.161601 (E_RNA)
where:
Base-Base interactions energy: -649.904
where: short stacking energy: -272.231
Base-Backbone interact. energy: -3.184
local terms energy: -279.073979
where:
bonds (distance) C4'-P energy: -58.226
bonds (distance) P-C4' energy: -45.502
flat angles C4'-P-C4' energy: -65.295
flat angles P-C4'-P energy: -44.115
tors. eta vs tors. theta energy: -65.935
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -884.558517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.558517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.887794 (E_RNA)
where:
Base-Base interactions energy: -604.623
where: short stacking energy: -274.734
Base-Backbone interact. energy: 2.476
local terms energy: -282.741266
where:
bonds (distance) C4'-P energy: -64.659
bonds (distance) P-C4' energy: -60.803
flat angles C4'-P-C4' energy: -63.780
flat angles P-C4'-P energy: -39.373
tors. eta vs tors. theta energy: -54.128
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -870.171036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.171036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.846072 (E_RNA)
where:
Base-Base interactions energy: -596.890
where: short stacking energy: -264.034
Base-Backbone interact. energy: -0.758
local terms energy: -273.198141
where:
bonds (distance) C4'-P energy: -45.098
bonds (distance) P-C4' energy: -57.979
flat angles C4'-P-C4' energy: -67.496
flat angles P-C4'-P energy: -38.579
tors. eta vs tors. theta energy: -64.046
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -783.657146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.657146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.912084 (E_RNA)
where:
Base-Base interactions energy: -522.452
where: short stacking energy: -221.482
Base-Backbone interact. energy: -0.004
local terms energy: -261.456956
where:
bonds (distance) C4'-P energy: -45.599
bonds (distance) P-C4' energy: -60.996
flat angles C4'-P-C4' energy: -59.886
flat angles P-C4'-P energy: -42.746
tors. eta vs tors. theta energy: -52.230
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -731.927585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.927585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.048229 (E_RNA)
where:
Base-Base interactions energy: -486.113
where: short stacking energy: -195.609
Base-Backbone interact. energy: -1.634
local terms energy: -245.301457
where:
bonds (distance) C4'-P energy: -53.841
bonds (distance) P-C4' energy: -52.262
flat angles C4'-P-C4' energy: -50.617
flat angles P-C4'-P energy: -45.066
tors. eta vs tors. theta energy: -43.516
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -680.781665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.781665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.445048 (E_RNA)
where:
Base-Base interactions energy: -439.649
where: short stacking energy: -189.965
Base-Backbone interact. energy: -1.573
local terms energy: -240.223095
where:
bonds (distance) C4'-P energy: -44.884
bonds (distance) P-C4' energy: -58.664
flat angles C4'-P-C4' energy: -62.585
flat angles P-C4'-P energy: -47.222
tors. eta vs tors. theta energy: -26.868
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -691.028366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.028366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.605793 (E_RNA)
where:
Base-Base interactions energy: -457.913
where: short stacking energy: -180.863
Base-Backbone interact. energy: -1.233
local terms energy: -232.459958
where:
bonds (distance) C4'-P energy: -50.670
bonds (distance) P-C4' energy: -55.211
flat angles C4'-P-C4' energy: -51.025
flat angles P-C4'-P energy: -38.454
tors. eta vs tors. theta energy: -37.099
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1057.466304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.466304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.660676 (E_RNA)
where:
Base-Base interactions energy: -739.037
where: short stacking energy: -314.119
Base-Backbone interact. energy: -2.348
local terms energy: -319.275359
where:
bonds (distance) C4'-P energy: -54.337
bonds (distance) P-C4' energy: -64.883
flat angles C4'-P-C4' energy: -63.603
flat angles P-C4'-P energy: -50.533
tors. eta vs tors. theta energy: -85.919
Dist. restrs. and SS energy: 3.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1050.346694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.346694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.104338 (E_RNA)
where:
Base-Base interactions energy: -737.088
where: short stacking energy: -304.394
Base-Backbone interact. energy: 0.397
local terms energy: -317.413270
where:
bonds (distance) C4'-P energy: -64.933
bonds (distance) P-C4' energy: -60.964
flat angles C4'-P-C4' energy: -67.670
flat angles P-C4'-P energy: -39.257
tors. eta vs tors. theta energy: -84.590
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: 3, replica: 6
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -983.168317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.168317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.609282 (E_RNA)
where:
Base-Base interactions energy: -686.801
where: short stacking energy: -281.884
Base-Backbone interact. energy: 0.510
local terms energy: -297.317818
where:
bonds (distance) C4'-P energy: -59.081
bonds (distance) P-C4' energy: -68.166
flat angles C4'-P-C4' energy: -67.609
flat angles P-C4'-P energy: -32.287
tors. eta vs tors. theta energy: -70.175
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -942.069756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.069756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.462521 (E_RNA)
where:
Base-Base interactions energy: -641.460
where: short stacking energy: -259.711
Base-Backbone interact. energy: -0.218
local terms energy: -300.784112
where:
bonds (distance) C4'-P energy: -57.925
bonds (distance) P-C4' energy: -63.198
flat angles C4'-P-C4' energy: -63.869
flat angles P-C4'-P energy: -46.149
tors. eta vs tors. theta energy: -69.644
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -876.866867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.866867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.226677 (E_RNA)
where:
Base-Base interactions energy: -593.552
where: short stacking energy: -239.283
Base-Backbone interact. energy: 2.313
local terms energy: -285.987016
where:
bonds (distance) C4'-P energy: -59.994
bonds (distance) P-C4' energy: -66.389
flat angles C4'-P-C4' energy: -68.620
flat angles P-C4'-P energy: -28.613
tors. eta vs tors. theta energy: -62.371
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -824.224382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.224382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.981519 (E_RNA)
where:
Base-Base interactions energy: -579.212
where: short stacking energy: -259.437
Base-Backbone interact. energy: -2.780
local terms energy: -244.989332
where:
bonds (distance) C4'-P energy: -48.635
bonds (distance) P-C4' energy: -52.468
flat angles C4'-P-C4' energy: -51.711
flat angles P-C4'-P energy: -29.275
tors. eta vs tors. theta energy: -62.901
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -803.177642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.177642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.505019 (E_RNA)
where:
Base-Base interactions energy: -540.116
where: short stacking energy: -215.556
Base-Backbone interact. energy: -0.786
local terms energy: -262.602230
where:
bonds (distance) C4'-P energy: -63.359
bonds (distance) P-C4' energy: -55.378
flat angles C4'-P-C4' energy: -64.081
flat angles P-C4'-P energy: -38.825
tors. eta vs tors. theta energy: -40.960
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -714.502896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.502896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.724142 (E_RNA)
where:
Base-Base interactions energy: -487.330
where: short stacking energy: -207.603
Base-Backbone interact. energy: -0.624
local terms energy: -226.770764
where:
bonds (distance) C4'-P energy: -53.847
bonds (distance) P-C4' energy: -56.333
flat angles C4'-P-C4' energy: -54.072
flat angles P-C4'-P energy: -28.952
tors. eta vs tors. theta energy: -33.568
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -694.702742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.702742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.097890 (E_RNA)
where:
Base-Base interactions energy: -460.243
where: short stacking energy: -186.444
Base-Backbone interact. energy: -2.534
local terms energy: -232.320150
where:
bonds (distance) C4'-P energy: -51.418
bonds (distance) P-C4' energy: -51.894
flat angles C4'-P-C4' energy: -63.296
flat angles P-C4'-P energy: -36.520
tors. eta vs tors. theta energy: -29.191
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -662.914545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.914545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.231052 (E_RNA)
where:
Base-Base interactions energy: -462.458
where: short stacking energy: -192.974
Base-Backbone interact. energy: 0.992
local terms energy: -201.764548
where:
bonds (distance) C4'-P energy: -38.186
bonds (distance) P-C4' energy: -55.133
flat angles C4'-P-C4' energy: -51.561
flat angles P-C4'-P energy: -27.053
tors. eta vs tors. theta energy: -29.831
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1087.500184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.500184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.760859 (E_RNA)
where:
Base-Base interactions energy: -770.501
where: short stacking energy: -324.622
Base-Backbone interact. energy: -3.009
local terms energy: -316.251302
where:
bonds (distance) C4'-P energy: -55.335
bonds (distance) P-C4' energy: -61.202
flat angles C4'-P-C4' energy: -66.952
flat angles P-C4'-P energy: -45.307
tors. eta vs tors. theta energy: -87.454
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1057.490516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.490516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.755445 (E_RNA)
where:
Base-Base interactions energy: -748.139
where: short stacking energy: -300.360
Base-Backbone interact. energy: -1.331
local terms energy: -308.285459
where:
bonds (distance) C4'-P energy: -50.783
bonds (distance) P-C4' energy: -61.220
flat angles C4'-P-C4' energy: -66.270
flat angles P-C4'-P energy: -46.936
tors. eta vs tors. theta energy: -83.077
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1017.846697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.846697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.240629 (E_RNA)
where:
Base-Base interactions energy: -712.874
where: short stacking energy: -320.514
Base-Backbone interact. energy: -2.016
local terms energy: -303.350362
where:
bonds (distance) C4'-P energy: -53.521
bonds (distance) P-C4' energy: -56.778
flat angles C4'-P-C4' energy: -64.337
flat angles P-C4'-P energy: -43.663
tors. eta vs tors. theta energy: -85.052
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -914.450443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.450443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.792828 (E_RNA)
where:
Base-Base interactions energy: -624.570
where: short stacking energy: -272.417
Base-Backbone interact. energy: -0.004
local terms energy: -290.218188
where:
bonds (distance) C4'-P energy: -60.421
bonds (distance) P-C4' energy: -63.856
flat angles C4'-P-C4' energy: -62.207
flat angles P-C4'-P energy: -42.108
tors. eta vs tors. theta energy: -61.626
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -859.422149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.422149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.842206 (E_RNA)
where:
Base-Base interactions energy: -593.518
where: short stacking energy: -250.475
Base-Backbone interact. energy: -2.229
local terms energy: -268.095683
where:
bonds (distance) C4'-P energy: -57.300
bonds (distance) P-C4' energy: -57.963
flat angles C4'-P-C4' energy: -67.053
flat angles P-C4'-P energy: -28.660
tors. eta vs tors. theta energy: -57.120
Dist. restrs. and SS energy: 4.420 (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: 2
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -841.320111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.320111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.950588 (E_RNA)
where:
Base-Base interactions energy: -577.960
where: short stacking energy: -235.386
Base-Backbone interact. energy: 1.233
local terms energy: -265.223601
where:
bonds (distance) C4'-P energy: -61.091
bonds (distance) P-C4' energy: -49.932
flat angles C4'-P-C4' energy: -64.546
flat angles P-C4'-P energy: -31.411
tors. eta vs tors. theta energy: -58.243
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -752.547972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.547972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.585294 (E_RNA)
where:
Base-Base interactions energy: -513.135
where: short stacking energy: -222.961
Base-Backbone interact. energy: 0.669
local terms energy: -245.119920
where:
bonds (distance) C4'-P energy: -45.188
bonds (distance) P-C4' energy: -64.023
flat angles C4'-P-C4' energy: -57.250
flat angles P-C4'-P energy: -34.564
tors. eta vs tors. theta energy: -44.095
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: 7
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -705.716319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.716319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.067346 (E_RNA)
where:
Base-Base interactions energy: -483.566
where: short stacking energy: -184.220
Base-Backbone interact. energy: 3.261
local terms energy: -225.762351
where:
bonds (distance) C4'-P energy: -49.942
bonds (distance) P-C4' energy: -50.558
flat angles C4'-P-C4' energy: -51.748
flat angles P-C4'-P energy: -34.258
tors. eta vs tors. theta energy: -39.256
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -682.466097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.466097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.550654 (E_RNA)
where:
Base-Base interactions energy: -456.571
where: short stacking energy: -191.536
Base-Backbone interact. energy: 2.190
local terms energy: -229.169642
where:
bonds (distance) C4'-P energy: -53.510
bonds (distance) P-C4' energy: -51.675
flat angles C4'-P-C4' energy: -55.514
flat angles P-C4'-P energy: -28.822
tors. eta vs tors. theta energy: -39.649
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -657.116799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.116799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.471782 (E_RNA)
where:
Base-Base interactions energy: -434.584
where: short stacking energy: -188.682
Base-Backbone interact. energy: 4.601
local terms energy: -227.488402
where:
bonds (distance) C4'-P energy: -48.222
bonds (distance) P-C4' energy: -63.560
flat angles C4'-P-C4' energy: -42.924
flat angles P-C4'-P energy: -41.298
tors. eta vs tors. theta energy: -31.485
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1092.912641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.912641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.966320 (E_RNA)
where:
Base-Base interactions energy: -763.449
where: short stacking energy: -308.272
Base-Backbone interact. energy: -1.019
local terms energy: -331.498363
where:
bonds (distance) C4'-P energy: -66.411
bonds (distance) P-C4' energy: -65.012
flat angles C4'-P-C4' energy: -71.732
flat angles P-C4'-P energy: -37.304
tors. eta vs tors. theta energy: -91.040
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: 6
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1023.083083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.083083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.659961 (E_RNA)
where:
Base-Base interactions energy: -711.709
where: short stacking energy: -287.961
Base-Backbone interact. energy: 2.905
local terms energy: -314.856210
where:
bonds (distance) C4'-P energy: -58.063
bonds (distance) P-C4' energy: -62.918
flat angles C4'-P-C4' energy: -74.642
flat angles P-C4'-P energy: -44.038
tors. eta vs tors. theta energy: -75.196
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1011.858651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.858651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.940719 (E_RNA)
where:
Base-Base interactions energy: -723.014
where: short stacking energy: -304.463
Base-Backbone interact. energy: -1.811
local terms energy: -287.116077
where:
bonds (distance) C4'-P energy: -67.085
bonds (distance) P-C4' energy: -56.041
flat angles C4'-P-C4' energy: -57.691
flat angles P-C4'-P energy: -30.522
tors. eta vs tors. theta energy: -75.778
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -903.671736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.671736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.352766 (E_RNA)
where:
Base-Base interactions energy: -614.261
where: short stacking energy: -273.713
Base-Backbone interact. energy: 3.175
local terms energy: -293.266186
where:
bonds (distance) C4'-P energy: -51.801
bonds (distance) P-C4' energy: -50.805
flat angles C4'-P-C4' energy: -71.714
flat angles P-C4'-P energy: -46.197
tors. eta vs tors. theta energy: -72.748
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -889.484706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.484706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.595962 (E_RNA)
where:
Base-Base interactions energy: -593.295
where: short stacking energy: -265.368
Base-Backbone interact. energy: 0.329
local terms energy: -296.629795
where:
bonds (distance) C4'-P energy: -61.143
bonds (distance) P-C4' energy: -60.280
flat angles C4'-P-C4' energy: -61.693
flat angles P-C4'-P energy: -41.299
tors. eta vs tors. theta energy: -72.214
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -822.104972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.104972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.038984 (E_RNA)
where:
Base-Base interactions energy: -568.897
where: short stacking energy: -238.420
Base-Backbone interact. energy: -1.383
local terms energy: -252.759344
where:
bonds (distance) C4'-P energy: -53.952
bonds (distance) P-C4' energy: -58.286
flat angles C4'-P-C4' energy: -62.460
flat angles P-C4'-P energy: -34.388
tors. eta vs tors. theta energy: -43.673
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -751.188551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.188551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.088146 (E_RNA)
where:
Base-Base interactions energy: -510.174
where: short stacking energy: -205.361
Base-Backbone interact. energy: -1.346
local terms energy: -240.569005
where:
bonds (distance) C4'-P energy: -55.049
bonds (distance) P-C4' energy: -57.197
flat angles C4'-P-C4' energy: -63.491
flat angles P-C4'-P energy: -28.730
tors. eta vs tors. theta energy: -36.101
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -712.832583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.832583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.260613 (E_RNA)
where:
Base-Base interactions energy: -491.395
where: short stacking energy: -216.610
Base-Backbone interact. energy: 1.008
local terms energy: -222.872840
where:
bonds (distance) C4'-P energy: -43.660
bonds (distance) P-C4' energy: -57.387
flat angles C4'-P-C4' energy: -57.998
flat angles P-C4'-P energy: -27.215
tors. eta vs tors. theta energy: -36.613
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -699.506008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.506008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.238699 (E_RNA)
where:
Base-Base interactions energy: -481.610
where: short stacking energy: -198.794
Base-Backbone interact. energy: 5.399
local terms energy: -224.028159
where:
bonds (distance) C4'-P energy: -51.768
bonds (distance) P-C4' energy: -55.702
flat angles C4'-P-C4' energy: -60.988
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -32.812
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -631.429151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.429151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.133511 (E_RNA)
where:
Base-Base interactions energy: -421.106
where: short stacking energy: -169.341
Base-Backbone interact. energy: -1.036
local terms energy: -209.990859
where:
bonds (distance) C4'-P energy: -49.521
bonds (distance) P-C4' energy: -48.703
flat angles C4'-P-C4' energy: -56.639
flat angles P-C4'-P energy: -34.928
tors. eta vs tors. theta energy: -20.199
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1084.870145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.870145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.021757 (E_RNA)
where:
Base-Base interactions energy: -761.301
where: short stacking energy: -317.757
Base-Backbone interact. energy: -3.213
local terms energy: -320.508399
where:
bonds (distance) C4'-P energy: -61.625
bonds (distance) P-C4' energy: -61.684
flat angles C4'-P-C4' energy: -71.662
flat angles P-C4'-P energy: -46.617
tors. eta vs tors. theta energy: -78.920
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1046.205411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.205411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.489428 (E_RNA)
where:
Base-Base interactions energy: -743.892
where: short stacking energy: -300.663
Base-Backbone interact. energy: -2.709
local terms energy: -299.887592
where:
bonds (distance) C4'-P energy: -57.647
bonds (distance) P-C4' energy: -58.977
flat angles C4'-P-C4' energy: -62.580
flat angles P-C4'-P energy: -41.139
tors. eta vs tors. theta energy: -79.545
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -985.057078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.057078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.684182 (E_RNA)
where:
Base-Base interactions energy: -687.650
where: short stacking energy: -263.467
Base-Backbone interact. energy: 0.417
local terms energy: -298.451381
where:
bonds (distance) C4'-P energy: -63.055
bonds (distance) P-C4' energy: -63.736
flat angles C4'-P-C4' energy: -68.747
flat angles P-C4'-P energy: -38.852
tors. eta vs tors. theta energy: -64.062
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -905.896228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.896228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.391722 (E_RNA)
where:
Base-Base interactions energy: -616.912
where: short stacking energy: -283.879
Base-Backbone interact. energy: -0.259
local terms energy: -289.220544
where:
bonds (distance) C4'-P energy: -56.597
bonds (distance) P-C4' energy: -63.208
flat angles C4'-P-C4' energy: -64.084
flat angles P-C4'-P energy: -36.961
tors. eta vs tors. theta energy: -68.370
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -886.149753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.149753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.563107 (E_RNA)
where:
Base-Base interactions energy: -615.264
where: short stacking energy: -292.146
Base-Backbone interact. energy: -1.758
local terms energy: -269.540759
where:
bonds (distance) C4'-P energy: -54.527
bonds (distance) P-C4' energy: -50.640
flat angles C4'-P-C4' energy: -60.882
flat angles P-C4'-P energy: -30.439
tors. eta vs tors. theta energy: -73.052
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -835.597721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.597721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.946347 (E_RNA)
where:
Base-Base interactions energy: -585.077
where: short stacking energy: -251.119
Base-Backbone interact. energy: -1.274
local terms energy: -249.595383
where:
bonds (distance) C4'-P energy: -44.428
bonds (distance) P-C4' energy: -45.589
flat angles C4'-P-C4' energy: -61.081
flat angles P-C4'-P energy: -30.812
tors. eta vs tors. theta energy: -67.686
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -758.828151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.828151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.298617 (E_RNA)
where:
Base-Base interactions energy: -506.414
where: short stacking energy: -192.627
Base-Backbone interact. energy: -1.076
local terms energy: -251.808541
where:
bonds (distance) C4'-P energy: -59.700
bonds (distance) P-C4' energy: -55.854
flat angles C4'-P-C4' energy: -47.715
flat angles P-C4'-P energy: -51.586
tors. eta vs tors. theta energy: -36.953
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -707.617963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.617963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.554624 (E_RNA)
where:
Base-Base interactions energy: -465.857
where: short stacking energy: -200.672
Base-Backbone interact. energy: 3.206
local terms energy: -245.903386
where:
bonds (distance) C4'-P energy: -64.552
bonds (distance) P-C4' energy: -55.720
flat angles C4'-P-C4' energy: -58.976
flat angles P-C4'-P energy: -31.447
tors. eta vs tors. theta energy: -35.208
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -707.024677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.024677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.287483 (E_RNA)
where:
Base-Base interactions energy: -473.612
where: short stacking energy: -205.931
Base-Backbone interact. energy: 2.054
local terms energy: -236.729776
where:
bonds (distance) C4'-P energy: -45.893
bonds (distance) P-C4' energy: -61.448
flat angles C4'-P-C4' energy: -57.697
flat angles P-C4'-P energy: -31.345
tors. eta vs tors. theta energy: -40.347
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -635.410608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.410608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.964113 (E_RNA)
where:
Base-Base interactions energy: -425.905
where: short stacking energy: -188.549
Base-Backbone interact. energy: 0.379
local terms energy: -212.438128
where:
bonds (distance) C4'-P energy: -48.245
bonds (distance) P-C4' energy: -48.309
flat angles C4'-P-C4' energy: -61.297
flat angles P-C4'-P energy: -36.449
tors. eta vs tors. theta energy: -18.138
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1100.536546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.536546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.035907 (E_RNA)
where:
Base-Base interactions energy: -768.860
where: short stacking energy: -323.006
Base-Backbone interact. energy: -1.218
local terms energy: -330.957976
where:
bonds (distance) C4'-P energy: -64.194
bonds (distance) P-C4' energy: -61.917
flat angles C4'-P-C4' energy: -75.111
flat angles P-C4'-P energy: -46.675
tors. eta vs tors. theta energy: -83.061
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1068.839289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.839289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.244830 (E_RNA)
where:
Base-Base interactions energy: -743.338
where: short stacking energy: -300.109
Base-Backbone interact. energy: -2.381
local terms energy: -323.525602
where:
bonds (distance) C4'-P energy: -64.352
bonds (distance) P-C4' energy: -63.221
flat angles C4'-P-C4' energy: -69.860
flat angles P-C4'-P energy: -39.725
tors. eta vs tors. theta energy: -86.368
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -990.870060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.870060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.195412 (E_RNA)
where:
Base-Base interactions energy: -691.812
where: short stacking energy: -279.989
Base-Backbone interact. energy: 2.681
local terms energy: -302.064446
where:
bonds (distance) C4'-P energy: -62.609
bonds (distance) P-C4' energy: -57.094
flat angles C4'-P-C4' energy: -65.775
flat angles P-C4'-P energy: -41.497
tors. eta vs tors. theta energy: -75.089
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -887.473550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.473550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.770354 (E_RNA)
where:
Base-Base interactions energy: -617.231
where: short stacking energy: -261.859
Base-Backbone interact. energy: 1.889
local terms energy: -272.427681
where:
bonds (distance) C4'-P energy: -54.285
bonds (distance) P-C4' energy: -63.485
flat angles C4'-P-C4' energy: -54.063
flat angles P-C4'-P energy: -38.705
tors. eta vs tors. theta energy: -61.888
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -884.457955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.457955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.385898 (E_RNA)
where:
Base-Base interactions energy: -603.851
where: short stacking energy: -281.933
Base-Backbone interact. energy: 1.049
local terms energy: -282.584002
where:
bonds (distance) C4'-P energy: -54.531
bonds (distance) P-C4' energy: -65.342
flat angles C4'-P-C4' energy: -69.505
flat angles P-C4'-P energy: -30.937
tors. eta vs tors. theta energy: -62.269
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -813.666845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.666845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.458604 (E_RNA)
where:
Base-Base interactions energy: -568.527
where: short stacking energy: -232.678
Base-Backbone interact. energy: -1.087
local terms energy: -244.844873
where:
bonds (distance) C4'-P energy: -49.399
bonds (distance) P-C4' energy: -63.723
flat angles C4'-P-C4' energy: -48.994
flat angles P-C4'-P energy: -38.876
tors. eta vs tors. theta energy: -43.853
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -791.954409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.954409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.866547 (E_RNA)
where:
Base-Base interactions energy: -531.322
where: short stacking energy: -245.128
Base-Backbone interact. energy: -1.049
local terms energy: -260.495395
where:
bonds (distance) C4'-P energy: -49.412
bonds (distance) P-C4' energy: -62.389
flat angles C4'-P-C4' energy: -58.472
flat angles P-C4'-P energy: -37.003
tors. eta vs tors. theta energy: -53.220
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -733.014514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.014514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.654120 (E_RNA)
where:
Base-Base interactions energy: -496.149
where: short stacking energy: -211.031
Base-Backbone interact. energy: 0.023
local terms energy: -237.527726
where:
bonds (distance) C4'-P energy: -52.453
bonds (distance) P-C4' energy: -43.486
flat angles C4'-P-C4' energy: -61.583
flat angles P-C4'-P energy: -34.522
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -687.954994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.954994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.595743 (E_RNA)
where:
Base-Base interactions energy: -449.169
where: short stacking energy: -200.235
Base-Backbone interact. energy: -1.637
local terms energy: -237.789548
where:
bonds (distance) C4'-P energy: -51.719
bonds (distance) P-C4' energy: -51.727
flat angles C4'-P-C4' energy: -64.312
flat angles P-C4'-P energy: -28.474
tors. eta vs tors. theta energy: -41.558
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -665.267988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.267988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.358419 (E_RNA)
where:
Base-Base interactions energy: -447.172
where: short stacking energy: -207.257
Base-Backbone interact. energy: 0.065
local terms energy: -219.251631
where:
bonds (distance) C4'-P energy: -51.423
bonds (distance) P-C4' energy: -45.733
flat angles C4'-P-C4' energy: -56.736
flat angles P-C4'-P energy: -30.712
tors. eta vs tors. theta energy: -34.646
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1073.120537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.120537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.532452 (E_RNA)
where:
Base-Base interactions energy: -746.593
where: short stacking energy: -328.980
Base-Backbone interact. energy: -1.778
local terms energy: -325.161728
where:
bonds (distance) C4'-P energy: -57.718
bonds (distance) P-C4' energy: -61.703
flat angles C4'-P-C4' energy: -63.821
flat angles P-C4'-P energy: -54.020
tors. eta vs tors. theta energy: -87.899
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1027.546502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.546502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.778112 (E_RNA)
where:
Base-Base interactions energy: -719.514
where: short stacking energy: -307.465
Base-Backbone interact. energy: -2.193
local terms energy: -307.071907
where:
bonds (distance) C4'-P energy: -62.557
bonds (distance) P-C4' energy: -59.870
flat angles C4'-P-C4' energy: -68.622
flat angles P-C4'-P energy: -43.136
tors. eta vs tors. theta energy: -72.887
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -974.608035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.608035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.771095 (E_RNA)
where:
Base-Base interactions energy: -665.810
where: short stacking energy: -279.603
Base-Backbone interact. energy: 0.863
local terms energy: -309.824587
where:
bonds (distance) C4'-P energy: -59.805
bonds (distance) P-C4' energy: -66.356
flat angles C4'-P-C4' energy: -73.030
flat angles P-C4'-P energy: -43.453
tors. eta vs tors. theta energy: -67.180
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -890.509386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.509386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.153148 (E_RNA)
where:
Base-Base interactions energy: -620.685
where: short stacking energy: -257.351
Base-Backbone interact. energy: 0.542
local terms energy: -271.010726
where:
bonds (distance) C4'-P energy: -58.785
bonds (distance) P-C4' energy: -57.498
flat angles C4'-P-C4' energy: -62.540
flat angles P-C4'-P energy: -39.133
tors. eta vs tors. theta energy: -53.055
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -869.523254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.523254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.081442 (E_RNA)
where:
Base-Base interactions energy: -588.450
where: short stacking energy: -245.837
Base-Backbone interact. energy: -1.573
local terms energy: -280.058652
where:
bonds (distance) C4'-P energy: -52.032
bonds (distance) P-C4' energy: -62.928
flat angles C4'-P-C4' energy: -66.258
flat angles P-C4'-P energy: -43.755
tors. eta vs tors. theta energy: -55.085
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -862.378611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.378611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.728692 (E_RNA)
where:
Base-Base interactions energy: -589.765
where: short stacking energy: -250.900
Base-Backbone interact. energy: -0.931
local terms energy: -272.032322
where:
bonds (distance) C4'-P energy: -56.695
bonds (distance) P-C4' energy: -56.642
flat angles C4'-P-C4' energy: -60.621
flat angles P-C4'-P energy: -39.657
tors. eta vs tors. theta energy: -58.418
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -817.302719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.302719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.934481 (E_RNA)
where:
Base-Base interactions energy: -552.026
where: short stacking energy: -252.793
Base-Backbone interact. energy: 0.511
local terms energy: -266.419693
where:
bonds (distance) C4'-P energy: -64.522
bonds (distance) P-C4' energy: -59.562
flat angles C4'-P-C4' energy: -57.148
flat angles P-C4'-P energy: -32.792
tors. eta vs tors. theta energy: -52.395
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -733.874170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.874170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.182759 (E_RNA)
where:
Base-Base interactions energy: -507.427
where: short stacking energy: -197.755
Base-Backbone interact. energy: 0.662
local terms energy: -227.418019
where:
bonds (distance) C4'-P energy: -51.854
bonds (distance) P-C4' energy: -44.033
flat angles C4'-P-C4' energy: -52.545
flat angles P-C4'-P energy: -40.035
tors. eta vs tors. theta energy: -38.951
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -666.992140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.992140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.661457 (E_RNA)
where:
Base-Base interactions energy: -438.200
where: short stacking energy: -185.033
Base-Backbone interact. energy: -0.109
local terms energy: -229.352736
where:
bonds (distance) C4'-P energy: -53.794
bonds (distance) P-C4' energy: -66.495
flat angles C4'-P-C4' energy: -43.040
flat angles P-C4'-P energy: -30.761
tors. eta vs tors. theta energy: -35.264
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -683.631056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.631056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.526231 (E_RNA)
where:
Base-Base interactions energy: -460.839
where: short stacking energy: -188.186
Base-Backbone interact. energy: -1.924
local terms energy: -221.763945
where:
bonds (distance) C4'-P energy: -48.955
bonds (distance) P-C4' energy: -61.526
flat angles C4'-P-C4' energy: -48.125
flat angles P-C4'-P energy: -35.208
tors. eta vs tors. theta energy: -27.950
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: 9
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1081.692149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.692149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.163001 (E_RNA)
where:
Base-Base interactions energy: -726.865
where: short stacking energy: -287.394
Base-Backbone interact. energy: 0.487
local terms energy: -355.784990
where:
bonds (distance) C4'-P energy: -74.986
bonds (distance) P-C4' energy: -66.590
flat angles C4'-P-C4' energy: -76.049
flat angles P-C4'-P energy: -53.312
tors. eta vs tors. theta energy: -84.848
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1031.212571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.212571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.511850 (E_RNA)
where:
Base-Base interactions energy: -726.378
where: short stacking energy: -298.311
Base-Backbone interact. energy: -0.087
local terms energy: -305.046743
where:
bonds (distance) C4'-P energy: -56.593
bonds (distance) P-C4' energy: -61.913
flat angles C4'-P-C4' energy: -70.086
flat angles P-C4'-P energy: -42.674
tors. eta vs tors. theta energy: -73.781
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1002.856728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.856728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.698319 (E_RNA)
where:
Base-Base interactions energy: -707.751
where: short stacking energy: -296.066
Base-Backbone interact. energy: -1.474
local terms energy: -294.473603
where:
bonds (distance) C4'-P energy: -54.387
bonds (distance) P-C4' energy: -56.641
flat angles C4'-P-C4' energy: -67.658
flat angles P-C4'-P energy: -44.802
tors. eta vs tors. theta energy: -70.985
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -932.709542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.709542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.117893 (E_RNA)
where:
Base-Base interactions energy: -631.432
where: short stacking energy: -280.320
Base-Backbone interact. energy: -3.445
local terms energy: -298.240635
where:
bonds (distance) C4'-P energy: -59.644
bonds (distance) P-C4' energy: -61.574
flat angles C4'-P-C4' energy: -65.978
flat angles P-C4'-P energy: -41.811
tors. eta vs tors. theta energy: -69.234
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -861.769550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.769550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.968992 (E_RNA)
where:
Base-Base interactions energy: -585.003
where: short stacking energy: -246.051
Base-Backbone interact. energy: 0.128
local terms energy: -277.094506
where:
bonds (distance) C4'-P energy: -61.352
bonds (distance) P-C4' energy: -57.805
flat angles C4'-P-C4' energy: -58.803
flat angles P-C4'-P energy: -46.239
tors. eta vs tors. theta energy: -52.896
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -847.380666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.380666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.873211 (E_RNA)
where:
Base-Base interactions energy: -588.169
where: short stacking energy: -256.002
Base-Backbone interact. energy: 1.645
local terms energy: -261.349838
where:
bonds (distance) C4'-P energy: -43.765
bonds (distance) P-C4' energy: -59.129
flat angles C4'-P-C4' energy: -61.380
flat angles P-C4'-P energy: -36.976
tors. eta vs tors. theta energy: -60.099
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -789.619461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.619461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.390426 (E_RNA)
where:
Base-Base interactions energy: -523.502
where: short stacking energy: -233.022
Base-Backbone interact. energy: -0.911
local terms energy: -265.977538
where:
bonds (distance) C4'-P energy: -58.584
bonds (distance) P-C4' energy: -53.566
flat angles C4'-P-C4' energy: -62.169
flat angles P-C4'-P energy: -39.766
tors. eta vs tors. theta energy: -51.893
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -724.099854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.099854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.479048 (E_RNA)
where:
Base-Base interactions energy: -503.284
where: short stacking energy: -209.569
Base-Backbone interact. energy: 4.944
local terms energy: -226.139003
where:
bonds (distance) C4'-P energy: -45.391
bonds (distance) P-C4' energy: -46.410
flat angles C4'-P-C4' energy: -44.873
flat angles P-C4'-P energy: -42.629
tors. eta vs tors. theta energy: -46.837
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -682.502579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.502579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.443777 (E_RNA)
where:
Base-Base interactions energy: -460.102
where: short stacking energy: -188.521
Base-Backbone interact. energy: -1.219
local terms energy: -222.123027
where:
bonds (distance) C4'-P energy: -45.574
bonds (distance) P-C4' energy: -56.203
flat angles C4'-P-C4' energy: -56.247
flat angles P-C4'-P energy: -32.659
tors. eta vs tors. theta energy: -31.440
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -681.507640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.507640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.384868 (E_RNA)
where:
Base-Base interactions energy: -465.573
where: short stacking energy: -201.742
Base-Backbone interact. energy: 0.453
local terms energy: -217.264863
where:
bonds (distance) C4'-P energy: -36.746
bonds (distance) P-C4' energy: -57.123
flat angles C4'-P-C4' energy: -52.526
flat angles P-C4'-P energy: -46.743
tors. eta vs tors. theta energy: -24.127
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1071.415341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.415341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.037193 (E_RNA)
where:
Base-Base interactions energy: -732.208
where: short stacking energy: -303.590
Base-Backbone interact. energy: -1.776
local terms energy: -341.052705
where:
bonds (distance) C4'-P energy: -69.616
bonds (distance) P-C4' energy: -66.343
flat angles C4'-P-C4' energy: -67.367
flat angles P-C4'-P energy: -52.848
tors. eta vs tors. theta energy: -84.878
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: 2, replica: 6
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1073.807369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.807369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.577792 (E_RNA)
where:
Base-Base interactions energy: -751.727
where: short stacking energy: -301.653
Base-Backbone interact. energy: -1.476
local terms energy: -321.373875
where:
bonds (distance) C4'-P energy: -59.461
bonds (distance) P-C4' energy: -60.274
flat angles C4'-P-C4' energy: -76.952
flat angles P-C4'-P energy: -49.671
tors. eta vs tors. theta energy: -75.016
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1006.128103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.128103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.702966 (E_RNA)
where:
Base-Base interactions energy: -707.411
where: short stacking energy: -295.175
Base-Backbone interact. energy: -2.641
local terms energy: -296.650068
where:
bonds (distance) C4'-P energy: -65.471
bonds (distance) P-C4' energy: -59.651
flat angles C4'-P-C4' energy: -68.929
flat angles P-C4'-P energy: -34.860
tors. eta vs tors. theta energy: -67.739
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -930.248231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.248231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.481756 (E_RNA)
where:
Base-Base interactions energy: -663.780
where: short stacking energy: -284.995
Base-Backbone interact. energy: -3.016
local terms energy: -263.685753
where:
bonds (distance) C4'-P energy: -50.704
bonds (distance) P-C4' energy: -52.252
flat angles C4'-P-C4' energy: -64.513
flat angles P-C4'-P energy: -35.009
tors. eta vs tors. theta energy: -61.208
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -860.761346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.761346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.885565 (E_RNA)
where:
Base-Base interactions energy: -576.640
where: short stacking energy: -257.590
Base-Backbone interact. energy: -0.062
local terms energy: -284.182882
where:
bonds (distance) C4'-P energy: -57.742
bonds (distance) P-C4' energy: -65.703
flat angles C4'-P-C4' energy: -70.526
flat angles P-C4'-P energy: -27.861
tors. eta vs tors. theta energy: -62.352
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -846.728491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.728491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.253943 (E_RNA)
where:
Base-Base interactions energy: -591.608
where: short stacking energy: -243.902
Base-Backbone interact. energy: -0.930
local terms energy: -256.715623
where:
bonds (distance) C4'-P energy: -53.200
bonds (distance) P-C4' energy: -57.876
flat angles C4'-P-C4' energy: -61.864
flat angles P-C4'-P energy: -33.917
tors. eta vs tors. theta energy: -49.859
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -790.442506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.442506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.360887 (E_RNA)
where:
Base-Base interactions energy: -531.417
where: short stacking energy: -237.545
Base-Backbone interact. energy: -1.848
local terms energy: -258.095958
where:
bonds (distance) C4'-P energy: -58.355
bonds (distance) P-C4' energy: -61.912
flat angles C4'-P-C4' energy: -54.887
flat angles P-C4'-P energy: -32.831
tors. eta vs tors. theta energy: -50.111
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -757.494645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.494645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.610142 (E_RNA)
where:
Base-Base interactions energy: -512.164
where: short stacking energy: -213.181
Base-Backbone interact. energy: -2.736
local terms energy: -242.710248
where:
bonds (distance) C4'-P energy: -62.615
bonds (distance) P-C4' energy: -57.201
flat angles C4'-P-C4' energy: -54.373
flat angles P-C4'-P energy: -27.689
tors. eta vs tors. theta energy: -40.832
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -687.869381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.869381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.616832 (E_RNA)
where:
Base-Base interactions energy: -453.923
where: short stacking energy: -196.107
Base-Backbone interact. energy: -1.274
local terms energy: -233.419670
where:
bonds (distance) C4'-P energy: -52.647
bonds (distance) P-C4' energy: -48.236
flat angles C4'-P-C4' energy: -57.097
flat angles P-C4'-P energy: -37.393
tors. eta vs tors. theta energy: -38.046
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -698.464711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.464711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.263515 (E_RNA)
where:
Base-Base interactions energy: -473.008
where: short stacking energy: -205.283
Base-Backbone interact. energy: -2.472
local terms energy: -223.783580
where:
bonds (distance) C4'-P energy: -47.769
bonds (distance) P-C4' energy: -55.874
flat angles C4'-P-C4' energy: -48.071
flat angles P-C4'-P energy: -35.966
tors. eta vs tors. theta energy: -36.103
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1087.653377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.653377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.476436 (E_RNA)
where:
Base-Base interactions energy: -752.925
where: short stacking energy: -328.269
Base-Backbone interact. energy: -1.238
local terms energy: -336.313626
where:
bonds (distance) C4'-P energy: -70.034
bonds (distance) P-C4' energy: -61.315
flat angles C4'-P-C4' energy: -72.755
flat angles P-C4'-P energy: -50.864
tors. eta vs tors. theta energy: -81.346
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1025.069177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.069177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.571993 (E_RNA)
where:
Base-Base interactions energy: -706.422
where: short stacking energy: -293.740
Base-Backbone interact. energy: 0.826
local terms energy: -319.976267
where:
bonds (distance) C4'-P energy: -56.552
bonds (distance) P-C4' energy: -67.474
flat angles C4'-P-C4' energy: -73.665
flat angles P-C4'-P energy: -49.698
tors. eta vs tors. theta energy: -72.586
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1000.546884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.305247 (E_RNA)
where:
Base-Base interactions energy: -696.060
where: short stacking energy: -294.529
Base-Backbone interact. energy: -0.729
local terms energy: -304.516265
where:
bonds (distance) C4'-P energy: -50.549
bonds (distance) P-C4' energy: -64.724
flat angles C4'-P-C4' energy: -68.200
flat angles P-C4'-P energy: -39.469
tors. eta vs tors. theta energy: -81.575
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -914.675428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.675428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.928627 (E_RNA)
where:
Base-Base interactions energy: -636.693
where: short stacking energy: -277.633
Base-Backbone interact. energy: 2.439
local terms energy: -280.674732
where:
bonds (distance) C4'-P energy: -51.315
bonds (distance) P-C4' energy: -58.560
flat angles C4'-P-C4' energy: -63.718
flat angles P-C4'-P energy: -33.665
tors. eta vs tors. theta energy: -73.416
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -855.266111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.266111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.617239 (E_RNA)
where:
Base-Base interactions energy: -586.082
where: short stacking energy: -256.561
Base-Backbone interact. energy: 0.170
local terms energy: -269.705449
where:
bonds (distance) C4'-P energy: -57.876
bonds (distance) P-C4' energy: -58.643
flat angles C4'-P-C4' energy: -61.804
flat angles P-C4'-P energy: -40.211
tors. eta vs tors. theta energy: -51.171
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -851.645701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.645701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.139461 (E_RNA)
where:
Base-Base interactions energy: -590.133
where: short stacking energy: -246.269
Base-Backbone interact. energy: -2.259
local terms energy: -262.747920
where:
bonds (distance) C4'-P energy: -40.569
bonds (distance) P-C4' energy: -62.929
flat angles C4'-P-C4' energy: -61.881
flat angles P-C4'-P energy: -36.479
tors. eta vs tors. theta energy: -60.890
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: 7, replica: 2
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -781.675264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.675264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.207809 (E_RNA)
where:
Base-Base interactions energy: -516.680
where: short stacking energy: -212.827
Base-Backbone interact. energy: 0.772
local terms energy: -269.299937
where:
bonds (distance) C4'-P energy: -59.891
bonds (distance) P-C4' energy: -60.960
flat angles C4'-P-C4' energy: -70.494
flat angles P-C4'-P energy: -37.321
tors. eta vs tors. theta energy: -40.634
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: 8, replica: 7
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -720.180946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.180946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.684643 (E_RNA)
where:
Base-Base interactions energy: -510.091
where: short stacking energy: -217.968
Base-Backbone interact. energy: 2.268
local terms energy: -212.862341
where:
bonds (distance) C4'-P energy: -51.748
bonds (distance) P-C4' energy: -45.421
flat angles C4'-P-C4' energy: -52.379
flat angles P-C4'-P energy: -27.148
tors. eta vs tors. theta energy: -36.167
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -675.419569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.419569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.566950 (E_RNA)
where:
Base-Base interactions energy: -457.961
where: short stacking energy: -189.260
Base-Backbone interact. energy: -0.574
local terms energy: -218.031634
where:
bonds (distance) C4'-P energy: -48.124
bonds (distance) P-C4' energy: -50.954
flat angles C4'-P-C4' energy: -54.069
flat angles P-C4'-P energy: -27.147
tors. eta vs tors. theta energy: -37.737
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -678.732526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.732526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.686389 (E_RNA)
where:
Base-Base interactions energy: -468.408
where: short stacking energy: -203.412
Base-Backbone interact. energy: 2.390
local terms energy: -213.668057
where:
bonds (distance) C4'-P energy: -52.480
bonds (distance) P-C4' energy: -55.814
flat angles C4'-P-C4' energy: -48.576
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -34.189
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1065.657073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.657073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.876056 (E_RNA)
where:
Base-Base interactions energy: -728.449
where: short stacking energy: -306.615
Base-Backbone interact. energy: -3.116
local terms energy: -334.310825
where:
bonds (distance) C4'-P energy: -72.686
bonds (distance) P-C4' energy: -62.673
flat angles C4'-P-C4' energy: -71.798
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -80.822
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1068.804377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.804377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.234033 (E_RNA)
where:
Base-Base interactions energy: -744.851
where: short stacking energy: -309.414
Base-Backbone interact. energy: -2.429
local terms energy: -321.954301
where:
bonds (distance) C4'-P energy: -54.478
bonds (distance) P-C4' energy: -59.222
flat angles C4'-P-C4' energy: -78.331
flat angles P-C4'-P energy: -44.950
tors. eta vs tors. theta energy: -84.973
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -986.251035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.251035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.765935 (E_RNA)
where:
Base-Base interactions energy: -673.821
where: short stacking energy: -287.943
Base-Backbone interact. energy: 1.500
local terms energy: -314.444854
where:
bonds (distance) C4'-P energy: -57.236
bonds (distance) P-C4' energy: -58.706
flat angles C4'-P-C4' energy: -70.884
flat angles P-C4'-P energy: -46.328
tors. eta vs tors. theta energy: -81.291
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -933.469956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.469956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.713782 (E_RNA)
where:
Base-Base interactions energy: -631.364
where: short stacking energy: -280.593
Base-Backbone interact. energy: -1.877
local terms energy: -300.472667
where:
bonds (distance) C4'-P energy: -51.406
bonds (distance) P-C4' energy: -59.908
flat angles C4'-P-C4' energy: -72.300
flat angles P-C4'-P energy: -42.329
tors. eta vs tors. theta energy: -74.530
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -873.948648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.948648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.420763 (E_RNA)
where:
Base-Base interactions energy: -600.123
where: short stacking energy: -248.653
Base-Backbone interact. energy: -1.253
local terms energy: -275.045422
where:
bonds (distance) C4'-P energy: -58.203
bonds (distance) P-C4' energy: -53.917
flat angles C4'-P-C4' energy: -65.701
flat angles P-C4'-P energy: -39.061
tors. eta vs tors. theta energy: -58.163
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -837.582511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.582511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.932917 (E_RNA)
where:
Base-Base interactions energy: -582.178
where: short stacking energy: -261.289
Base-Backbone interact. energy: 1.170
local terms energy: -256.925150
where:
bonds (distance) C4'-P energy: -57.375
bonds (distance) P-C4' energy: -58.872
flat angles C4'-P-C4' energy: -50.346
flat angles P-C4'-P energy: -29.033
tors. eta vs tors. theta energy: -61.298
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -745.422567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.422567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.327393 (E_RNA)
where:
Base-Base interactions energy: -500.504
where: short stacking energy: -206.560
Base-Backbone interact. energy: 2.959
local terms energy: -248.782212
where:
bonds (distance) C4'-P energy: -54.777
bonds (distance) P-C4' energy: -60.828
flat angles C4'-P-C4' energy: -53.352
flat angles P-C4'-P energy: -32.514
tors. eta vs tors. theta energy: -47.311
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -726.571633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.571633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.682129 (E_RNA)
where:
Base-Base interactions energy: -487.863
where: short stacking energy: -216.205
Base-Backbone interact. energy: 0.251
local terms energy: -240.070162
where:
bonds (distance) C4'-P energy: -42.462
bonds (distance) P-C4' energy: -61.647
flat angles C4'-P-C4' energy: -51.317
flat angles P-C4'-P energy: -34.269
tors. eta vs tors. theta energy: -50.375
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -684.131834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.131834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.637075 (E_RNA)
where:
Base-Base interactions energy: -447.140
where: short stacking energy: -193.586
Base-Backbone interact. energy: -1.098
local terms energy: -236.399038
where:
bonds (distance) C4'-P energy: -60.315
bonds (distance) P-C4' energy: -60.907
flat angles C4'-P-C4' energy: -53.971
flat angles P-C4'-P energy: -25.581
tors. eta vs tors. theta energy: -35.625
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -681.538211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.538211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.306237 (E_RNA)
where:
Base-Base interactions energy: -476.805
where: short stacking energy: -195.583
Base-Backbone interact. energy: 0.502
local terms energy: -206.003834
where:
bonds (distance) C4'-P energy: -46.487
bonds (distance) P-C4' energy: -52.478
flat angles C4'-P-C4' energy: -43.439
flat angles P-C4'-P energy: -30.742
tors. eta vs tors. theta energy: -32.858
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1065.358953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.358953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.132351 (E_RNA)
where:
Base-Base interactions energy: -739.564
where: short stacking energy: -327.398
Base-Backbone interact. energy: -1.103
local terms energy: -325.464912
where:
bonds (distance) C4'-P energy: -71.677
bonds (distance) P-C4' energy: -60.078
flat angles C4'-P-C4' energy: -71.578
flat angles P-C4'-P energy: -40.248
tors. eta vs tors. theta energy: -81.884
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1052.263125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.263125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.508576 (E_RNA)
where:
Base-Base interactions energy: -719.956
where: short stacking energy: -293.494
Base-Backbone interact. energy: -1.164
local terms energy: -331.388085
where:
bonds (distance) C4'-P energy: -76.570
bonds (distance) P-C4' energy: -58.671
flat angles C4'-P-C4' energy: -66.647
flat angles P-C4'-P energy: -51.971
tors. eta vs tors. theta energy: -77.529
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -972.501589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.501589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.756875 (E_RNA)
where:
Base-Base interactions energy: -674.594
where: short stacking energy: -289.367
Base-Backbone interact. energy: -1.337
local terms energy: -296.825396
where:
bonds (distance) C4'-P energy: -57.859
bonds (distance) P-C4' energy: -56.041
flat angles C4'-P-C4' energy: -65.230
flat angles P-C4'-P energy: -49.241
tors. eta vs tors. theta energy: -68.454
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -936.985556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.985556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.398475 (E_RNA)
where:
Base-Base interactions energy: -647.136
where: short stacking energy: -277.860
Base-Backbone interact. energy: 4.820
local terms energy: -295.082624
where:
bonds (distance) C4'-P energy: -60.620
bonds (distance) P-C4' energy: -62.519
flat angles C4'-P-C4' energy: -69.254
flat angles P-C4'-P energy: -37.927
tors. eta vs tors. theta energy: -64.763
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -869.851396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.851396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.742529 (E_RNA)
where:
Base-Base interactions energy: -584.919
where: short stacking energy: -258.563
Base-Backbone interact. energy: 3.345
local terms energy: -289.168616
where:
bonds (distance) C4'-P energy: -59.540
bonds (distance) P-C4' energy: -58.761
flat angles C4'-P-C4' energy: -65.063
flat angles P-C4'-P energy: -43.856
tors. eta vs tors. theta energy: -61.948
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -824.997937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.997937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.212029 (E_RNA)
where:
Base-Base interactions energy: -575.526
where: short stacking energy: -243.878
Base-Backbone interact. energy: 0.917
local terms energy: -250.603556
where:
bonds (distance) C4'-P energy: -55.026
bonds (distance) P-C4' energy: -53.453
flat angles C4'-P-C4' energy: -53.481
flat angles P-C4'-P energy: -27.628
tors. eta vs tors. theta energy: -61.016
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -759.890805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.890805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.421571 (E_RNA)
where:
Base-Base interactions energy: -509.961
where: short stacking energy: -225.658
Base-Backbone interact. energy: 0.811
local terms energy: -251.271243
where:
bonds (distance) C4'-P energy: -47.272
bonds (distance) P-C4' energy: -51.102
flat angles C4'-P-C4' energy: -64.132
flat angles P-C4'-P energy: -32.716
tors. eta vs tors. theta energy: -56.049
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -718.886686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.886686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.314642 (E_RNA)
where:
Base-Base interactions energy: -481.014
where: short stacking energy: -206.709
Base-Backbone interact. energy: -1.619
local terms energy: -236.682056
where:
bonds (distance) C4'-P energy: -50.379
bonds (distance) P-C4' energy: -56.334
flat angles C4'-P-C4' energy: -46.915
flat angles P-C4'-P energy: -34.389
tors. eta vs tors. theta energy: -48.665
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -727.400828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.400828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.133491 (E_RNA)
where:
Base-Base interactions energy: -487.067
where: short stacking energy: -211.764
Base-Backbone interact. energy: -0.714
local terms energy: -240.352108
where:
bonds (distance) C4'-P energy: -49.709
bonds (distance) P-C4' energy: -54.714
flat angles C4'-P-C4' energy: -67.136
flat angles P-C4'-P energy: -21.438
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -712.686841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.686841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.708536 (E_RNA)
where:
Base-Base interactions energy: -489.258
where: short stacking energy: -205.114
Base-Backbone interact. energy: -2.573
local terms energy: -221.877558
where:
bonds (distance) C4'-P energy: -53.161
bonds (distance) P-C4' energy: -51.961
flat angles C4'-P-C4' energy: -50.940
flat angles P-C4'-P energy: -31.426
tors. eta vs tors. theta energy: -34.390
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: 1, replica: 6
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1084.634269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.634269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.170376 (E_RNA)
where:
Base-Base interactions energy: -752.246
where: short stacking energy: -320.998
Base-Backbone interact. energy: 0.067
local terms energy: -332.990663
where:
bonds (distance) C4'-P energy: -71.117
bonds (distance) P-C4' energy: -64.063
flat angles C4'-P-C4' energy: -73.045
flat angles P-C4'-P energy: -49.320
tors. eta vs tors. theta energy: -75.445
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1056.238557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.238557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.476314 (E_RNA)
where:
Base-Base interactions energy: -731.903
where: short stacking energy: -292.662
Base-Backbone interact. energy: -1.746
local terms energy: -325.828117
where:
bonds (distance) C4'-P energy: -67.187
bonds (distance) P-C4' energy: -73.302
flat angles C4'-P-C4' energy: -68.058
flat angles P-C4'-P energy: -38.910
tors. eta vs tors. theta energy: -78.372
Dist. restrs. and SS energy: 3.238 (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: 1
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -987.602600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.602600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.906969 (E_RNA)
where:
Base-Base interactions energy: -696.009
where: short stacking energy: -292.811
Base-Backbone interact. energy: 2.352
local terms energy: -294.250156
where:
bonds (distance) C4'-P energy: -43.286
bonds (distance) P-C4' energy: -63.645
flat angles C4'-P-C4' energy: -65.993
flat angles P-C4'-P energy: -47.518
tors. eta vs tors. theta energy: -73.808
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -922.252926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.252926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.499700 (E_RNA)
where:
Base-Base interactions energy: -624.855
where: short stacking energy: -260.586
Base-Backbone interact. energy: -3.822
local terms energy: -293.822110
where:
bonds (distance) C4'-P energy: -63.825
bonds (distance) P-C4' energy: -67.355
flat angles C4'-P-C4' energy: -57.085
flat angles P-C4'-P energy: -39.164
tors. eta vs tors. theta energy: -66.393
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -879.191919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.191919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.716777 (E_RNA)
where:
Base-Base interactions energy: -601.697
where: short stacking energy: -273.912
Base-Backbone interact. energy: -0.622
local terms energy: -280.398578
where:
bonds (distance) C4'-P energy: -53.642
bonds (distance) P-C4' energy: -61.924
flat angles C4'-P-C4' energy: -64.478
flat angles P-C4'-P energy: -39.205
tors. eta vs tors. theta energy: -61.150
Dist. restrs. and SS energy: 3.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -837.400406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.400406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.009632 (E_RNA)
where:
Base-Base interactions energy: -559.615
where: short stacking energy: -251.191
Base-Backbone interact. energy: 0.960
local terms energy: -279.354419
where:
bonds (distance) C4'-P energy: -54.066
bonds (distance) P-C4' energy: -67.023
flat angles C4'-P-C4' energy: -53.587
flat angles P-C4'-P energy: -40.790
tors. eta vs tors. theta energy: -63.889
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -759.275299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.275299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.720039 (E_RNA)
where:
Base-Base interactions energy: -494.438
where: short stacking energy: -208.665
Base-Backbone interact. energy: -0.462
local terms energy: -264.819396
where:
bonds (distance) C4'-P energy: -52.408
bonds (distance) P-C4' energy: -65.950
flat angles C4'-P-C4' energy: -60.075
flat angles P-C4'-P energy: -36.044
tors. eta vs tors. theta energy: -50.342
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -755.009329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.009329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.103529 (E_RNA)
where:
Base-Base interactions energy: -526.653
where: short stacking energy: -231.855
Base-Backbone interact. energy: 6.209
local terms energy: -237.659804
where:
bonds (distance) C4'-P energy: -47.452
bonds (distance) P-C4' energy: -56.123
flat angles C4'-P-C4' energy: -56.564
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -55.015
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: 9, replica: 2
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -691.215885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.215885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.394393 (E_RNA)
where:
Base-Base interactions energy: -453.971
where: short stacking energy: -202.243
Base-Backbone interact. energy: 2.464
local terms energy: -240.886544
where:
bonds (distance) C4'-P energy: -60.700
bonds (distance) P-C4' energy: -64.270
flat angles C4'-P-C4' energy: -39.076
flat angles P-C4'-P energy: -32.273
tors. eta vs tors. theta energy: -44.567
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -696.601891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.601891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.367308 (E_RNA)
where:
Base-Base interactions energy: -470.235
where: short stacking energy: -194.285
Base-Backbone interact. energy: 0.474
local terms energy: -227.606577
where:
bonds (distance) C4'-P energy: -56.805
bonds (distance) P-C4' energy: -46.621
flat angles C4'-P-C4' energy: -69.447
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -31.706
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1062.224133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.224133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.341363 (E_RNA)
where:
Base-Base interactions energy: -744.271
where: short stacking energy: -299.543
Base-Backbone interact. energy: -0.516
local terms energy: -317.554445
where:
bonds (distance) C4'-P energy: -63.312
bonds (distance) P-C4' energy: -65.331
flat angles C4'-P-C4' energy: -63.428
flat angles P-C4'-P energy: -51.722
tors. eta vs tors. theta energy: -73.762
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1048.148810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.148810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.811465 (E_RNA)
where:
Base-Base interactions energy: -729.967
where: short stacking energy: -302.180
Base-Backbone interact. energy: -2.973
local terms energy: -315.871383
where:
bonds (distance) C4'-P energy: -56.044
bonds (distance) P-C4' energy: -61.488
flat angles C4'-P-C4' energy: -71.169
flat angles P-C4'-P energy: -42.243
tors. eta vs tors. theta energy: -84.928
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1011.397679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.397679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.749640 (E_RNA)
where:
Base-Base interactions energy: -715.404
where: short stacking energy: -305.263
Base-Backbone interact. energy: -1.724
local terms energy: -294.622311
where:
bonds (distance) C4'-P energy: -51.373
bonds (distance) P-C4' energy: -64.326
flat angles C4'-P-C4' energy: -56.910
flat angles P-C4'-P energy: -44.172
tors. eta vs tors. theta energy: -77.841
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -890.227877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.227877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.091687 (E_RNA)
where:
Base-Base interactions energy: -610.146
where: short stacking energy: -282.296
Base-Backbone interact. energy: -1.226
local terms energy: -279.719151
where:
bonds (distance) C4'-P energy: -58.705
bonds (distance) P-C4' energy: -56.166
flat angles C4'-P-C4' energy: -62.725
flat angles P-C4'-P energy: -40.501
tors. eta vs tors. theta energy: -61.622
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -897.166112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.166112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.336260 (E_RNA)
where:
Base-Base interactions energy: -631.834
where: short stacking energy: -273.231
Base-Backbone interact. energy: -1.677
local terms energy: -264.824396
where:
bonds (distance) C4'-P energy: -56.934
bonds (distance) P-C4' energy: -55.376
flat angles C4'-P-C4' energy: -59.111
flat angles P-C4'-P energy: -31.864
tors. eta vs tors. theta energy: -61.540
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -812.778697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.778697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.314392 (E_RNA)
where:
Base-Base interactions energy: -547.412
where: short stacking energy: -255.602
Base-Backbone interact. energy: -1.657
local terms energy: -265.245326
where:
bonds (distance) C4'-P energy: -39.719
bonds (distance) P-C4' energy: -60.636
flat angles C4'-P-C4' energy: -60.846
flat angles P-C4'-P energy: -38.852
tors. eta vs tors. theta energy: -65.193
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -758.373151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.373151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.755458 (E_RNA)
where:
Base-Base interactions energy: -509.520
where: short stacking energy: -216.997
Base-Backbone interact. energy: 0.162
local terms energy: -251.397147
where:
bonds (distance) C4'-P energy: -59.022
bonds (distance) P-C4' energy: -47.283
flat angles C4'-P-C4' energy: -59.456
flat angles P-C4'-P energy: -37.059
tors. eta vs tors. theta energy: -48.577
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -738.047189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.047189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.974441 (E_RNA)
where:
Base-Base interactions energy: -473.562
where: short stacking energy: -195.037
Base-Backbone interact. energy: -1.271
local terms energy: -264.142043
where:
bonds (distance) C4'-P energy: -56.923
bonds (distance) P-C4' energy: -65.620
flat angles C4'-P-C4' energy: -62.373
flat angles P-C4'-P energy: -39.834
tors. eta vs tors. theta energy: -39.393
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -697.985927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.985927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.594114 (E_RNA)
where:
Base-Base interactions energy: -459.000
where: short stacking energy: -192.310
Base-Backbone interact. energy: -2.209
local terms energy: -239.385193
where:
bonds (distance) C4'-P energy: -53.710
bonds (distance) P-C4' energy: -65.496
flat angles C4'-P-C4' energy: -45.169
flat angles P-C4'-P energy: -35.140
tors. eta vs tors. theta energy: -39.870
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -682.054940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.054940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.590194 (E_RNA)
where:
Base-Base interactions energy: -461.932
where: short stacking energy: -189.291
Base-Backbone interact. energy: 0.431
local terms energy: -221.088856
where:
bonds (distance) C4'-P energy: -60.086
bonds (distance) P-C4' energy: -50.838
flat angles C4'-P-C4' energy: -51.291
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -35.228
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1087.978915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.978915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.137446 (E_RNA)
where:
Base-Base interactions energy: -767.745
where: short stacking energy: -316.984
Base-Backbone interact. energy: -2.288
local terms energy: -318.104606
where:
bonds (distance) C4'-P energy: -57.403
bonds (distance) P-C4' energy: -65.863
flat angles C4'-P-C4' energy: -65.167
flat angles P-C4'-P energy: -46.086
tors. eta vs tors. theta energy: -83.585
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1044.501344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.501344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.122732 (E_RNA)
where:
Base-Base interactions energy: -722.484
where: short stacking energy: -297.123
Base-Backbone interact. energy: -1.040
local terms energy: -321.598583
where:
bonds (distance) C4'-P energy: -62.801
bonds (distance) P-C4' energy: -63.726
flat angles C4'-P-C4' energy: -67.767
flat angles P-C4'-P energy: -48.826
tors. eta vs tors. theta energy: -78.478
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -989.687773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.687773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.199080 (E_RNA)
where:
Base-Base interactions energy: -673.932
where: short stacking energy: -283.898
Base-Backbone interact. energy: -0.370
local terms energy: -315.896852
where:
bonds (distance) C4'-P energy: -61.573
bonds (distance) P-C4' energy: -61.504
flat angles C4'-P-C4' energy: -66.244
flat angles P-C4'-P energy: -46.672
tors. eta vs tors. theta energy: -79.904
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -886.551895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.551895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.877453 (E_RNA)
where:
Base-Base interactions energy: -613.523
where: short stacking energy: -266.345
Base-Backbone interact. energy: 0.216
local terms energy: -273.570918
where:
bonds (distance) C4'-P energy: -52.032
bonds (distance) P-C4' energy: -56.420
flat angles C4'-P-C4' energy: -60.578
flat angles P-C4'-P energy: -37.246
tors. eta vs tors. theta energy: -67.295
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -916.395864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.395864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.860787 (E_RNA)
where:
Base-Base interactions energy: -642.230
where: short stacking energy: -235.088
Base-Backbone interact. energy: -1.836
local terms energy: -272.794714
where:
bonds (distance) C4'-P energy: -56.019
bonds (distance) P-C4' energy: -60.145
flat angles C4'-P-C4' energy: -54.163
flat angles P-C4'-P energy: -39.865
tors. eta vs tors. theta energy: -62.602
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -807.872368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.872368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.144577 (E_RNA)
where:
Base-Base interactions energy: -570.817
where: short stacking energy: -257.383
Base-Backbone interact. energy: -2.409
local terms energy: -234.918571
where:
bonds (distance) C4'-P energy: -47.865
bonds (distance) P-C4' energy: -55.512
flat angles C4'-P-C4' energy: -57.584
flat angles P-C4'-P energy: -19.848
tors. eta vs tors. theta energy: -54.110
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -745.980415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.980415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.808094 (E_RNA)
where:
Base-Base interactions energy: -488.649
where: short stacking energy: -215.464
Base-Backbone interact. energy: 1.562
local terms energy: -259.721692
where:
bonds (distance) C4'-P energy: -47.132
bonds (distance) P-C4' energy: -67.953
flat angles C4'-P-C4' energy: -65.121
flat angles P-C4'-P energy: -36.375
tors. eta vs tors. theta energy: -43.140
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -707.685606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.685606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.511929 (E_RNA)
where:
Base-Base interactions energy: -473.038
where: short stacking energy: -199.306
Base-Backbone interact. energy: 1.608
local terms energy: -237.081476
where:
bonds (distance) C4'-P energy: -61.968
bonds (distance) P-C4' energy: -56.507
flat angles C4'-P-C4' energy: -56.521
flat angles P-C4'-P energy: -33.396
tors. eta vs tors. theta energy: -28.691
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -679.933166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.933166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.106144 (E_RNA)
where:
Base-Base interactions energy: -448.042
where: short stacking energy: -180.000
Base-Backbone interact. energy: 0.441
local terms energy: -233.504745
where:
bonds (distance) C4'-P energy: -64.223
bonds (distance) P-C4' energy: -51.160
flat angles C4'-P-C4' energy: -51.336
flat angles P-C4'-P energy: -30.459
tors. eta vs tors. theta energy: -36.327
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -673.572097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.572097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.897119 (E_RNA)
where:
Base-Base interactions energy: -446.515
where: short stacking energy: -188.946
Base-Backbone interact. energy: 1.676
local terms energy: -230.058114
where:
bonds (distance) C4'-P energy: -51.118
bonds (distance) P-C4' energy: -59.265
flat angles C4'-P-C4' energy: -48.981
flat angles P-C4'-P energy: -32.606
tors. eta vs tors. theta energy: -38.088
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1071.175433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.175433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.647547 (E_RNA)
where:
Base-Base interactions energy: -728.188
where: short stacking energy: -303.099
Base-Backbone interact. energy: 3.261
local terms energy: -346.720174
where:
bonds (distance) C4'-P energy: -59.518
bonds (distance) P-C4' energy: -73.855
flat angles C4'-P-C4' energy: -75.911
flat angles P-C4'-P energy: -53.974
tors. eta vs tors. theta energy: -83.462
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1061.838358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.838358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.142374 (E_RNA)
where:
Base-Base interactions energy: -737.751
where: short stacking energy: -291.800
Base-Backbone interact. energy: -2.532
local terms energy: -321.859184
where:
bonds (distance) C4'-P energy: -62.810
bonds (distance) P-C4' energy: -67.681
flat angles C4'-P-C4' energy: -72.443
flat angles P-C4'-P energy: -37.480
tors. eta vs tors. theta energy: -81.445
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -975.336815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.336815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.682975 (E_RNA)
where:
Base-Base interactions energy: -670.701
where: short stacking energy: -292.860
Base-Backbone interact. energy: -1.708
local terms energy: -303.273685
where:
bonds (distance) C4'-P energy: -55.654
bonds (distance) P-C4' energy: -55.842
flat angles C4'-P-C4' energy: -67.071
flat angles P-C4'-P energy: -46.580
tors. eta vs tors. theta energy: -78.126
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -948.677310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.677310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.857675 (E_RNA)
where:
Base-Base interactions energy: -657.433
where: short stacking energy: -274.823
Base-Backbone interact. energy: 0.044
local terms energy: -291.468601
where:
bonds (distance) C4'-P energy: -64.777
bonds (distance) P-C4' energy: -58.342
flat angles C4'-P-C4' energy: -61.957
flat angles P-C4'-P energy: -43.388
tors. eta vs tors. theta energy: -63.006
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -883.341378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.341378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.753567 (E_RNA)
where:
Base-Base interactions energy: -598.387
where: short stacking energy: -249.440
Base-Backbone interact. energy: -0.638
local terms energy: -284.728441
where:
bonds (distance) C4'-P energy: -62.773
bonds (distance) P-C4' energy: -55.966
flat angles C4'-P-C4' energy: -63.321
flat angles P-C4'-P energy: -36.878
tors. eta vs tors. theta energy: -65.790
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -804.588922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.588922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.174397 (E_RNA)
where:
Base-Base interactions energy: -544.514
where: short stacking energy: -227.099
Base-Backbone interact. energy: -0.821
local terms energy: -259.839327
where:
bonds (distance) C4'-P energy: -45.488
bonds (distance) P-C4' energy: -56.653
flat angles C4'-P-C4' energy: -61.245
flat angles P-C4'-P energy: -35.960
tors. eta vs tors. theta energy: -60.493
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -763.922459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.922459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.821221 (E_RNA)
where:
Base-Base interactions energy: -508.077
where: short stacking energy: -237.469
Base-Backbone interact. energy: -0.967
local terms energy: -255.777792
where:
bonds (distance) C4'-P energy: -55.342
bonds (distance) P-C4' energy: -55.917
flat angles C4'-P-C4' energy: -54.739
flat angles P-C4'-P energy: -42.616
tors. eta vs tors. theta energy: -47.165
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -704.942254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.942254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.145892 (E_RNA)
where:
Base-Base interactions energy: -466.347
where: short stacking energy: -195.856
Base-Backbone interact. energy: 5.922
local terms energy: -244.721077
where:
bonds (distance) C4'-P energy: -48.849
bonds (distance) P-C4' energy: -54.351
flat angles C4'-P-C4' energy: -55.879
flat angles P-C4'-P energy: -45.291
tors. eta vs tors. theta energy: -40.351
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -699.055409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.055409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.912264 (E_RNA)
where:
Base-Base interactions energy: -468.042
where: short stacking energy: -191.634
Base-Backbone interact. energy: -0.173
local terms energy: -231.697995
where:
bonds (distance) C4'-P energy: -53.080
bonds (distance) P-C4' energy: -49.847
flat angles C4'-P-C4' energy: -53.548
flat angles P-C4'-P energy: -32.619
tors. eta vs tors. theta energy: -42.604
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: 10, replica: 3
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -665.320922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.283481 (E_RNA)
where:
Base-Base interactions energy: -461.287
where: short stacking energy: -190.492
Base-Backbone interact. energy: -1.551
local terms energy: -203.445297
where:
bonds (distance) C4'-P energy: -42.762
bonds (distance) P-C4' energy: -46.725
flat angles C4'-P-C4' energy: -61.736
flat angles P-C4'-P energy: -29.437
tors. eta vs tors. theta energy: -22.786
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1083.767823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.767823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.251915 (E_RNA)
where:
Base-Base interactions energy: -750.550
where: short stacking energy: -312.742
Base-Backbone interact. energy: 0.390
local terms energy: -334.092540
where:
bonds (distance) C4'-P energy: -64.706
bonds (distance) P-C4' energy: -63.954
flat angles C4'-P-C4' energy: -73.397
flat angles P-C4'-P energy: -55.149
tors. eta vs tors. theta energy: -76.887
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1021.793257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.793257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.312824 (E_RNA)
where:
Base-Base interactions energy: -712.619
where: short stacking energy: -282.407
Base-Backbone interact. energy: 0.158
local terms energy: -309.851561
where:
bonds (distance) C4'-P energy: -63.952
bonds (distance) P-C4' energy: -69.699
flat angles C4'-P-C4' energy: -61.277
flat angles P-C4'-P energy: -45.741
tors. eta vs tors. theta energy: -69.182
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -994.860593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.860593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.903690 (E_RNA)
where:
Base-Base interactions energy: -695.140
where: short stacking energy: -286.007
Base-Backbone interact. energy: -2.822
local terms energy: -296.941758
where:
bonds (distance) C4'-P energy: -56.611
bonds (distance) P-C4' energy: -65.995
flat angles C4'-P-C4' energy: -57.598
flat angles P-C4'-P energy: -42.726
tors. eta vs tors. theta energy: -74.011
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -957.297081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.297081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.889011 (E_RNA)
where:
Base-Base interactions energy: -668.685
where: short stacking energy: -271.379
Base-Backbone interact. energy: -1.693
local terms energy: -287.510496
where:
bonds (distance) C4'-P energy: -51.710
bonds (distance) P-C4' energy: -55.481
flat angles C4'-P-C4' energy: -68.583
flat angles P-C4'-P energy: -42.299
tors. eta vs tors. theta energy: -69.438
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -915.606679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.606679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.734288 (E_RNA)
where:
Base-Base interactions energy: -641.319
where: short stacking energy: -266.578
Base-Backbone interact. energy: -0.391
local terms energy: -274.024720
where:
bonds (distance) C4'-P energy: -49.517
bonds (distance) P-C4' energy: -60.991
flat angles C4'-P-C4' energy: -58.037
flat angles P-C4'-P energy: -40.708
tors. eta vs tors. theta energy: -64.773
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -801.198487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.198487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.631164 (E_RNA)
where:
Base-Base interactions energy: -518.120
where: short stacking energy: -232.558
Base-Backbone interact. energy: -0.979
local terms energy: -282.531457
where:
bonds (distance) C4'-P energy: -60.431
bonds (distance) P-C4' energy: -64.685
flat angles C4'-P-C4' energy: -59.545
flat angles P-C4'-P energy: -38.235
tors. eta vs tors. theta energy: -59.635
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -751.501798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.501798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.817476 (E_RNA)
where:
Base-Base interactions energy: -498.079
where: short stacking energy: -232.406
Base-Backbone interact. energy: 4.149
local terms energy: -257.887707
where:
bonds (distance) C4'-P energy: -51.202
bonds (distance) P-C4' energy: -55.557
flat angles C4'-P-C4' energy: -62.665
flat angles P-C4'-P energy: -36.360
tors. eta vs tors. theta energy: -52.104
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -733.159455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.159455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.931940 (E_RNA)
where:
Base-Base interactions energy: -508.096
where: short stacking energy: -218.871
Base-Backbone interact. energy: 1.686
local terms energy: -227.521452
where:
bonds (distance) C4'-P energy: -70.889
bonds (distance) P-C4' energy: -50.870
flat angles C4'-P-C4' energy: -49.453
flat angles P-C4'-P energy: -17.540
tors. eta vs tors. theta energy: -38.770
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -715.222496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.222496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.329021 (E_RNA)
where:
Base-Base interactions energy: -471.877
where: short stacking energy: -200.707
Base-Backbone interact. energy: 1.913
local terms energy: -245.365803
where:
bonds (distance) C4'-P energy: -59.001
bonds (distance) P-C4' energy: -57.315
flat angles C4'-P-C4' energy: -55.720
flat angles P-C4'-P energy: -33.509
tors. eta vs tors. theta energy: -39.822
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -674.280447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.280447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.362207 (E_RNA)
where:
Base-Base interactions energy: -451.244
where: short stacking energy: -193.424
Base-Backbone interact. energy: -0.081
local terms energy: -224.037114
where:
bonds (distance) C4'-P energy: -61.892
bonds (distance) P-C4' energy: -39.497
flat angles C4'-P-C4' energy: -55.583
flat angles P-C4'-P energy: -35.788
tors. eta vs tors. theta energy: -31.277
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1072.573667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.573667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.337637 (E_RNA)
where:
Base-Base interactions energy: -736.602
where: short stacking energy: -301.486
Base-Backbone interact. energy: -2.102
local terms energy: -334.632851
where:
bonds (distance) C4'-P energy: -62.299
bonds (distance) P-C4' energy: -67.809
flat angles C4'-P-C4' energy: -69.467
flat angles P-C4'-P energy: -54.154
tors. eta vs tors. theta energy: -80.904
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1032.880581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.880581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.224969 (E_RNA)
where:
Base-Base interactions energy: -709.957
where: short stacking energy: -295.603
Base-Backbone interact. energy: -0.233
local terms energy: -323.034738
where:
bonds (distance) C4'-P energy: -64.192
bonds (distance) P-C4' energy: -61.807
flat angles C4'-P-C4' energy: -70.723
flat angles P-C4'-P energy: -43.867
tors. eta vs tors. theta energy: -82.446
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1023.660503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.660503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.062276 (E_RNA)
where:
Base-Base interactions energy: -718.738
where: short stacking energy: -310.660
Base-Backbone interact. energy: 2.387
local terms energy: -307.711446
where:
bonds (distance) C4'-P energy: -61.221
bonds (distance) P-C4' energy: -58.092
flat angles C4'-P-C4' energy: -73.068
flat angles P-C4'-P energy: -38.908
tors. eta vs tors. theta energy: -76.422
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -944.018358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.018358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.374858 (E_RNA)
where:
Base-Base interactions energy: -655.692
where: short stacking energy: -287.178
Base-Backbone interact. energy: -0.446
local terms energy: -288.236787
where:
bonds (distance) C4'-P energy: -56.483
bonds (distance) P-C4' energy: -55.435
flat angles C4'-P-C4' energy: -72.577
flat angles P-C4'-P energy: -41.313
tors. eta vs tors. theta energy: -62.428
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -889.806316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.806316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.180548 (E_RNA)
where:
Base-Base interactions energy: -615.949
where: short stacking energy: -236.839
Base-Backbone interact. energy: 1.340
local terms energy: -275.571765
where:
bonds (distance) C4'-P energy: -59.344
bonds (distance) P-C4' energy: -47.146
flat angles C4'-P-C4' energy: -71.785
flat angles P-C4'-P energy: -40.050
tors. eta vs tors. theta energy: -57.248
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -843.793605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.793605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.969590 (E_RNA)
where:
Base-Base interactions energy: -570.429
where: short stacking energy: -234.781
Base-Backbone interact. energy: -3.155
local terms energy: -271.385130
where:
bonds (distance) C4'-P energy: -58.499
bonds (distance) P-C4' energy: -55.179
flat angles C4'-P-C4' energy: -55.231
flat angles P-C4'-P energy: -44.121
tors. eta vs tors. theta energy: -58.355
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -752.154084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.154084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.368747 (E_RNA)
where:
Base-Base interactions energy: -525.125
where: short stacking energy: -219.500
Base-Backbone interact. energy: -4.105
local terms energy: -223.138243
where:
bonds (distance) C4'-P energy: -43.116
bonds (distance) P-C4' energy: -58.399
flat angles C4'-P-C4' energy: -63.012
flat angles P-C4'-P energy: -26.907
tors. eta vs tors. theta energy: -31.704
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -732.252640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.252640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.977747 (E_RNA)
where:
Base-Base interactions energy: -505.386
where: short stacking energy: -206.735
Base-Backbone interact. energy: -2.417
local terms energy: -225.175398
where:
bonds (distance) C4'-P energy: -50.843
bonds (distance) P-C4' energy: -62.768
flat angles C4'-P-C4' energy: -53.638
flat angles P-C4'-P energy: -27.323
tors. eta vs tors. theta energy: -30.603
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -727.213813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.213813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.398612 (E_RNA)
where:
Base-Base interactions energy: -491.108
where: short stacking energy: -217.577
Base-Backbone interact. energy: 0.971
local terms energy: -237.262016
where:
bonds (distance) C4'-P energy: -59.053
bonds (distance) P-C4' energy: -43.734
flat angles C4'-P-C4' energy: -52.266
flat angles P-C4'-P energy: -39.304
tors. eta vs tors. theta energy: -42.905
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -660.666672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.666672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.180293 (E_RNA)
where:
Base-Base interactions energy: -449.423
where: short stacking energy: -185.855
Base-Backbone interact. energy: -1.771
local terms energy: -213.986800
where:
bonds (distance) C4'-P energy: -54.027
bonds (distance) P-C4' energy: -52.033
flat angles C4'-P-C4' energy: -51.277
flat angles P-C4'-P energy: -27.988
tors. eta vs tors. theta energy: -28.661
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: 1, replica: 9
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1069.702781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.702781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.121257 (E_RNA)
where:
Base-Base interactions energy: -730.051
where: short stacking energy: -293.304
Base-Backbone interact. energy: -1.757
local terms energy: -338.313356
where:
bonds (distance) C4'-P energy: -71.440
bonds (distance) P-C4' energy: -66.543
flat angles C4'-P-C4' energy: -72.801
flat angles P-C4'-P energy: -46.433
tors. eta vs tors. theta energy: -81.096
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1041.344140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.344140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.699288 (E_RNA)
where:
Base-Base interactions energy: -729.889
where: short stacking energy: -307.612
Base-Backbone interact. energy: 5.415
local terms energy: -317.226052
where:
bonds (distance) C4'-P energy: -61.132
bonds (distance) P-C4' energy: -65.005
flat angles C4'-P-C4' energy: -73.688
flat angles P-C4'-P energy: -43.121
tors. eta vs tors. theta energy: -74.280
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -958.593770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.593770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.652096 (E_RNA)
where:
Base-Base interactions energy: -647.464
where: short stacking energy: -287.967
Base-Backbone interact. energy: -0.699
local terms energy: -311.489371
where:
bonds (distance) C4'-P energy: -51.804
bonds (distance) P-C4' energy: -64.875
flat angles C4'-P-C4' energy: -72.397
flat angles P-C4'-P energy: -45.587
tors. eta vs tors. theta energy: -76.825
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -970.982982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.982982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.529438 (E_RNA)
where:
Base-Base interactions energy: -674.263
where: short stacking energy: -294.090
Base-Backbone interact. energy: -1.170
local terms energy: -296.095995
where:
bonds (distance) C4'-P energy: -55.638
bonds (distance) P-C4' energy: -57.095
flat angles C4'-P-C4' energy: -74.825
flat angles P-C4'-P energy: -31.846
tors. eta vs tors. theta energy: -76.693
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -932.166876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.166876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.766081 (E_RNA)
where:
Base-Base interactions energy: -640.242
where: short stacking energy: -276.587
Base-Backbone interact. energy: -0.349
local terms energy: -292.175349
where:
bonds (distance) C4'-P energy: -60.620
bonds (distance) P-C4' energy: -51.111
flat angles C4'-P-C4' energy: -69.611
flat angles P-C4'-P energy: -34.057
tors. eta vs tors. theta energy: -76.777
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -810.835017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.835017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.290438 (E_RNA)
where:
Base-Base interactions energy: -553.611
where: short stacking energy: -236.990
Base-Backbone interact. energy: -2.351
local terms energy: -255.328200
where:
bonds (distance) C4'-P energy: -45.234
bonds (distance) P-C4' energy: -63.688
flat angles C4'-P-C4' energy: -54.441
flat angles P-C4'-P energy: -37.438
tors. eta vs tors. theta energy: -54.527
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -775.213357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.213357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.975845 (E_RNA)
where:
Base-Base interactions energy: -525.631
where: short stacking energy: -228.699
Base-Backbone interact. energy: 2.052
local terms energy: -254.397308
where:
bonds (distance) C4'-P energy: -54.463
bonds (distance) P-C4' energy: -60.310
flat angles C4'-P-C4' energy: -58.483
flat angles P-C4'-P energy: -40.150
tors. eta vs tors. theta energy: -40.991
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -715.094502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.094502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.823867 (E_RNA)
where:
Base-Base interactions energy: -465.528
where: short stacking energy: -198.623
Base-Backbone interact. energy: 2.574
local terms energy: -252.870074
where:
bonds (distance) C4'-P energy: -56.783
bonds (distance) P-C4' energy: -51.273
flat angles C4'-P-C4' energy: -58.989
flat angles P-C4'-P energy: -42.517
tors. eta vs tors. theta energy: -43.308
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -727.474669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.474669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.470918 (E_RNA)
where:
Base-Base interactions energy: -510.568
where: short stacking energy: -217.535
Base-Backbone interact. energy: -2.165
local terms energy: -215.738851
where:
bonds (distance) C4'-P energy: -44.684
bonds (distance) P-C4' energy: -39.827
flat angles C4'-P-C4' energy: -56.027
flat angles P-C4'-P energy: -32.768
tors. eta vs tors. theta energy: -42.432
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -660.665954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.665954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.833290 (E_RNA)
where:
Base-Base interactions energy: -455.716
where: short stacking energy: -199.317
Base-Backbone interact. energy: 0.061
local terms energy: -206.178390
where:
bonds (distance) C4'-P energy: -46.558
bonds (distance) P-C4' energy: -45.604
flat angles C4'-P-C4' energy: -46.254
flat angles P-C4'-P energy: -30.685
tors. eta vs tors. theta energy: -37.078
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1077.851365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.851365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.085981 (E_RNA)
where:
Base-Base interactions energy: -736.482
where: short stacking energy: -320.750
Base-Backbone interact. energy: -2.170
local terms energy: -339.434096
where:
bonds (distance) C4'-P energy: -62.666
bonds (distance) P-C4' energy: -71.876
flat angles C4'-P-C4' energy: -74.262
flat angles P-C4'-P energy: -37.863
tors. eta vs tors. theta energy: -92.766
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1037.815132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.815132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.655618 (E_RNA)
where:
Base-Base interactions energy: -722.440
where: short stacking energy: -313.764
Base-Backbone interact. energy: 2.896
local terms energy: -319.111620
where:
bonds (distance) C4'-P energy: -61.066
bonds (distance) P-C4' energy: -60.618
flat angles C4'-P-C4' energy: -69.686
flat angles P-C4'-P energy: -48.040
tors. eta vs tors. theta energy: -79.703
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -966.335110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.335110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.583075 (E_RNA)
where:
Base-Base interactions energy: -650.261
where: short stacking energy: -274.958
Base-Backbone interact. energy: -1.215
local terms energy: -315.107702
where:
bonds (distance) C4'-P energy: -58.628
bonds (distance) P-C4' energy: -60.092
flat angles C4'-P-C4' energy: -73.501
flat angles P-C4'-P energy: -51.626
tors. eta vs tors. theta energy: -71.261
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -964.313936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.313936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.867670 (E_RNA)
where:
Base-Base interactions energy: -654.440
where: short stacking energy: -274.864
Base-Backbone interact. energy: 0.547
local terms energy: -310.973812
where:
bonds (distance) C4'-P energy: -59.017
bonds (distance) P-C4' energy: -60.964
flat angles C4'-P-C4' energy: -65.220
flat angles P-C4'-P energy: -51.147
tors. eta vs tors. theta energy: -74.626
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -909.478076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.478076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.056948 (E_RNA)
where:
Base-Base interactions energy: -619.097
where: short stacking energy: -258.568
Base-Backbone interact. energy: -0.440
local terms energy: -290.519649
where:
bonds (distance) C4'-P energy: -56.366
bonds (distance) P-C4' energy: -62.192
flat angles C4'-P-C4' energy: -63.058
flat angles P-C4'-P energy: -51.281
tors. eta vs tors. theta energy: -57.623
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -813.697271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.697271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.275342 (E_RNA)
where:
Base-Base interactions energy: -556.221
where: short stacking energy: -233.912
Base-Backbone interact. energy: -2.271
local terms energy: -255.782511
where:
bonds (distance) C4'-P energy: -53.721
bonds (distance) P-C4' energy: -60.948
flat angles C4'-P-C4' energy: -62.476
flat angles P-C4'-P energy: -35.135
tors. eta vs tors. theta energy: -43.503
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -749.799897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.799897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.820344 (E_RNA)
where:
Base-Base interactions energy: -545.025
where: short stacking energy: -230.734
Base-Backbone interact. energy: 5.040
local terms energy: -212.835526
where:
bonds (distance) C4'-P energy: -38.262
bonds (distance) P-C4' energy: -57.838
flat angles C4'-P-C4' energy: -51.017
flat angles P-C4'-P energy: -28.080
tors. eta vs tors. theta energy: -37.637
Dist. restrs. and SS energy: 3.020 (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: 4
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -735.891176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.891176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.137535 (E_RNA)
where:
Base-Base interactions energy: -496.102
where: short stacking energy: -198.528
Base-Backbone interact. energy: 1.199
local terms energy: -242.235400
where:
bonds (distance) C4'-P energy: -50.306
bonds (distance) P-C4' energy: -53.592
flat angles C4'-P-C4' energy: -51.305
flat angles P-C4'-P energy: -40.594
tors. eta vs tors. theta energy: -46.438
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -676.913555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.913555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.338613 (E_RNA)
where:
Base-Base interactions energy: -440.681
where: short stacking energy: -175.765
Base-Backbone interact. energy: -0.771
local terms energy: -235.885814
where:
bonds (distance) C4'-P energy: -60.871
bonds (distance) P-C4' energy: -43.871
flat angles C4'-P-C4' energy: -56.304
flat angles P-C4'-P energy: -36.726
tors. eta vs tors. theta energy: -38.114
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -649.882223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.882223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.122425 (E_RNA)
where:
Base-Base interactions energy: -455.848
where: short stacking energy: -181.983
Base-Backbone interact. energy: -0.941
local terms energy: -194.334073
where:
bonds (distance) C4'-P energy: -36.249
bonds (distance) P-C4' energy: -49.789
flat angles C4'-P-C4' energy: -47.183
flat angles P-C4'-P energy: -30.268
tors. eta vs tors. theta energy: -30.846
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: 1, replica: 9
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1078.679099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.679099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.979720 (E_RNA)
where:
Base-Base interactions energy: -748.527
where: short stacking energy: -305.291
Base-Backbone interact. energy: 3.218
local terms energy: -333.670664
where:
bonds (distance) C4'-P energy: -66.743
bonds (distance) P-C4' energy: -58.480
flat angles C4'-P-C4' energy: -76.662
flat angles P-C4'-P energy: -50.302
tors. eta vs tors. theta energy: -81.484
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1042.284581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.284581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.447861 (E_RNA)
where:
Base-Base interactions energy: -717.917
where: short stacking energy: -303.561
Base-Backbone interact. energy: -2.274
local terms energy: -322.256129
where:
bonds (distance) C4'-P energy: -64.243
bonds (distance) P-C4' energy: -52.789
flat angles C4'-P-C4' energy: -68.213
flat angles P-C4'-P energy: -50.207
tors. eta vs tors. theta energy: -86.804
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1031.922122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.922122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.160043 (E_RNA)
where:
Base-Base interactions energy: -721.726
where: short stacking energy: -309.198
Base-Backbone interact. energy: -0.959
local terms energy: -309.475392
where:
bonds (distance) C4'-P energy: -55.595
bonds (distance) P-C4' energy: -56.315
flat angles C4'-P-C4' energy: -67.741
flat angles P-C4'-P energy: -45.024
tors. eta vs tors. theta energy: -84.800
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -953.767425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.767425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.496286 (E_RNA)
where:
Base-Base interactions energy: -662.495
where: short stacking energy: -282.547
Base-Backbone interact. energy: -1.605
local terms energy: -290.396338
where:
bonds (distance) C4'-P energy: -56.848
bonds (distance) P-C4' energy: -61.571
flat angles C4'-P-C4' energy: -66.845
flat angles P-C4'-P energy: -40.196
tors. eta vs tors. theta energy: -64.936
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -955.538953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.538953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.787098 (E_RNA)
where:
Base-Base interactions energy: -664.386
where: short stacking energy: -271.695
Base-Backbone interact. energy: -2.576
local terms energy: -290.825373
where:
bonds (distance) C4'-P energy: -53.816
bonds (distance) P-C4' energy: -56.288
flat angles C4'-P-C4' energy: -70.769
flat angles P-C4'-P energy: -39.860
tors. eta vs tors. theta energy: -70.093
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -849.100740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.100740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.421664 (E_RNA)
where:
Base-Base interactions energy: -589.228
where: short stacking energy: -242.883
Base-Backbone interact. energy: -1.972
local terms energy: -258.221991
where:
bonds (distance) C4'-P energy: -52.778
bonds (distance) P-C4' energy: -58.068
flat angles C4'-P-C4' energy: -62.659
flat angles P-C4'-P energy: -36.147
tors. eta vs tors. theta energy: -48.570
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -760.946330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.946330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.411993 (E_RNA)
where:
Base-Base interactions energy: -505.802
where: short stacking energy: -241.650
Base-Backbone interact. energy: -1.720
local terms energy: -253.890249
where:
bonds (distance) C4'-P energy: -57.708
bonds (distance) P-C4' energy: -57.320
flat angles C4'-P-C4' energy: -53.015
flat angles P-C4'-P energy: -28.327
tors. eta vs tors. theta energy: -57.521
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -724.545383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.545383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.973579 (E_RNA)
where:
Base-Base interactions energy: -492.875
where: short stacking energy: -199.411
Base-Backbone interact. energy: 1.156
local terms energy: -233.254199
where:
bonds (distance) C4'-P energy: -49.203
bonds (distance) P-C4' energy: -56.863
flat angles C4'-P-C4' energy: -53.911
flat angles P-C4'-P energy: -34.559
tors. eta vs tors. theta energy: -38.718
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -697.837174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.837174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.591137 (E_RNA)
where:
Base-Base interactions energy: -464.159
where: short stacking energy: -221.655
Base-Backbone interact. energy: 0.986
local terms energy: -236.418189
where:
bonds (distance) C4'-P energy: -50.724
bonds (distance) P-C4' energy: -58.189
flat angles C4'-P-C4' energy: -51.389
flat angles P-C4'-P energy: -41.453
tors. eta vs tors. theta energy: -34.663
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -645.944371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.944371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.474294 (E_RNA)
where:
Base-Base interactions energy: -435.015
where: short stacking energy: -173.875
Base-Backbone interact. energy: 2.798
local terms energy: -215.256958
where:
bonds (distance) C4'-P energy: -47.882
bonds (distance) P-C4' energy: -55.582
flat angles C4'-P-C4' energy: -59.710
flat angles P-C4'-P energy: -27.009
tors. eta vs tors. theta energy: -25.073
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1083.389378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.389378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.677775 (E_RNA)
where:
Base-Base interactions energy: -765.784
where: short stacking energy: -308.908
Base-Backbone interact. energy: -0.259
local terms energy: -317.634711
where:
bonds (distance) C4'-P energy: -57.216
bonds (distance) P-C4' energy: -63.888
flat angles C4'-P-C4' energy: -69.875
flat angles P-C4'-P energy: -44.177
tors. eta vs tors. theta energy: -82.480
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1052.193610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.193610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.980864 (E_RNA)
where:
Base-Base interactions energy: -732.269
where: short stacking energy: -295.771
Base-Backbone interact. energy: -1.232
local terms energy: -323.479895
where:
bonds (distance) C4'-P energy: -67.727
bonds (distance) P-C4' energy: -52.063
flat angles C4'-P-C4' energy: -73.750
flat angles P-C4'-P energy: -50.224
tors. eta vs tors. theta energy: -79.716
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: 6
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1009.624944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.624944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.594412 (E_RNA)
where:
Base-Base interactions energy: -704.250
where: short stacking energy: -302.050
Base-Backbone interact. energy: 0.446
local terms energy: -306.790913
where:
bonds (distance) C4'-P energy: -57.164
bonds (distance) P-C4' energy: -51.402
flat angles C4'-P-C4' energy: -71.727
flat angles P-C4'-P energy: -48.432
tors. eta vs tors. theta energy: -78.065
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -950.708209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.708209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.578792 (E_RNA)
where:
Base-Base interactions energy: -646.461
where: short stacking energy: -276.681
Base-Backbone interact. energy: -1.159
local terms energy: -306.959224
where:
bonds (distance) C4'-P energy: -52.672
bonds (distance) P-C4' energy: -64.077
flat angles C4'-P-C4' energy: -71.134
flat angles P-C4'-P energy: -43.406
tors. eta vs tors. theta energy: -75.670
Dist. restrs. and SS energy: 3.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -913.057487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.057487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.895317 (E_RNA)
where:
Base-Base interactions energy: -629.415
where: short stacking energy: -258.306
Base-Backbone interact. energy: -1.494
local terms energy: -282.986923
where:
bonds (distance) C4'-P energy: -60.745
bonds (distance) P-C4' energy: -55.804
flat angles C4'-P-C4' energy: -55.214
flat angles P-C4'-P energy: -46.352
tors. eta vs tors. theta energy: -64.872
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -861.874175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.874175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.274367 (E_RNA)
where:
Base-Base interactions energy: -587.806
where: short stacking energy: -262.241
Base-Backbone interact. energy: -0.760
local terms energy: -273.708142
where:
bonds (distance) C4'-P energy: -52.877
bonds (distance) P-C4' energy: -47.971
flat angles C4'-P-C4' energy: -66.558
flat angles P-C4'-P energy: -46.721
tors. eta vs tors. theta energy: -59.581
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -774.870318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.870318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.173652 (E_RNA)
where:
Base-Base interactions energy: -546.344
where: short stacking energy: -248.296
Base-Backbone interact. energy: -0.284
local terms energy: -228.546366
where:
bonds (distance) C4'-P energy: -42.111
bonds (distance) P-C4' energy: -52.482
flat angles C4'-P-C4' energy: -56.239
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -53.294
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -749.531602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.531602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.393881 (E_RNA)
where:
Base-Base interactions energy: -488.679
where: short stacking energy: -211.015
Base-Backbone interact. energy: -2.636
local terms energy: -259.078612
where:
bonds (distance) C4'-P energy: -53.592
bonds (distance) P-C4' energy: -56.604
flat angles C4'-P-C4' energy: -60.140
flat angles P-C4'-P energy: -42.727
tors. eta vs tors. theta energy: -46.015
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -753.786099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.786099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.751728 (E_RNA)
where:
Base-Base interactions energy: -517.225
where: short stacking energy: -198.038
Base-Backbone interact. energy: -0.874
local terms energy: -236.652946
where:
bonds (distance) C4'-P energy: -56.971
bonds (distance) P-C4' energy: -48.800
flat angles C4'-P-C4' energy: -60.109
flat angles P-C4'-P energy: -32.511
tors. eta vs tors. theta energy: -38.262
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -645.052881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.052881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.251151 (E_RNA)
where:
Base-Base interactions energy: -433.466
where: short stacking energy: -188.662
Base-Backbone interact. energy: -1.330
local terms energy: -210.454777
where:
bonds (distance) C4'-P energy: -50.177
bonds (distance) P-C4' energy: -53.934
flat angles C4'-P-C4' energy: -49.006
flat angles P-C4'-P energy: -31.348
tors. eta vs tors. theta energy: -25.989
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1084.697904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.697904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.738893 (E_RNA)
where:
Base-Base interactions energy: -749.308
where: short stacking energy: -295.812
Base-Backbone interact. energy: -2.287
local terms energy: -333.143809
where:
bonds (distance) C4'-P energy: -67.107
bonds (distance) P-C4' energy: -62.411
flat angles C4'-P-C4' energy: -76.627
flat angles P-C4'-P energy: -44.086
tors. eta vs tors. theta energy: -82.912
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1035.430167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.430167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.606869 (E_RNA)
where:
Base-Base interactions energy: -707.018
where: short stacking energy: -296.049
Base-Backbone interact. energy: 0.618
local terms energy: -329.207445
where:
bonds (distance) C4'-P energy: -67.311
bonds (distance) P-C4' energy: -66.027
flat angles C4'-P-C4' energy: -69.814
flat angles P-C4'-P energy: -49.550
tors. eta vs tors. theta energy: -76.505
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1013.193045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.193045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.631831 (E_RNA)
where:
Base-Base interactions energy: -704.627
where: short stacking energy: -296.440
Base-Backbone interact. energy: 1.803
local terms energy: -310.808266
where:
bonds (distance) C4'-P energy: -58.149
bonds (distance) P-C4' energy: -61.160
flat angles C4'-P-C4' energy: -70.466
flat angles P-C4'-P energy: -37.100
tors. eta vs tors. theta energy: -83.933
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -956.948832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.948832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.894414 (E_RNA)
where:
Base-Base interactions energy: -655.989
where: short stacking energy: -265.054
Base-Backbone interact. energy: -4.373
local terms energy: -300.533035
where:
bonds (distance) C4'-P energy: -58.403
bonds (distance) P-C4' energy: -60.079
flat angles C4'-P-C4' energy: -64.495
flat angles P-C4'-P energy: -45.146
tors. eta vs tors. theta energy: -72.410
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: 5, replica: 5
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -937.771703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.771703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.084003 (E_RNA)
where:
Base-Base interactions energy: -651.596
where: short stacking energy: -267.438
Base-Backbone interact. energy: -0.383
local terms energy: -286.104932
where:
bonds (distance) C4'-P energy: -49.262
bonds (distance) P-C4' energy: -59.605
flat angles C4'-P-C4' energy: -67.668
flat angles P-C4'-P energy: -40.137
tors. eta vs tors. theta energy: -69.433
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -837.229500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.229500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.703053 (E_RNA)
where:
Base-Base interactions energy: -565.971
where: short stacking energy: -256.970
Base-Backbone interact. energy: 0.730
local terms energy: -272.461881
where:
bonds (distance) C4'-P energy: -55.859
bonds (distance) P-C4' energy: -58.201
flat angles C4'-P-C4' energy: -58.396
flat angles P-C4'-P energy: -39.516
tors. eta vs tors. theta energy: -60.490
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -735.301122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.301122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.136415 (E_RNA)
where:
Base-Base interactions energy: -512.027
where: short stacking energy: -229.108
Base-Backbone interact. energy: -2.051
local terms energy: -222.058354
where:
bonds (distance) C4'-P energy: -45.167
bonds (distance) P-C4' energy: -34.326
flat angles C4'-P-C4' energy: -64.743
flat angles P-C4'-P energy: -39.685
tors. eta vs tors. theta energy: -38.137
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -689.989548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.989548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.515314 (E_RNA)
where:
Base-Base interactions energy: -459.373
where: short stacking energy: -198.454
Base-Backbone interact. energy: 1.579
local terms energy: -232.721322
where:
bonds (distance) C4'-P energy: -45.697
bonds (distance) P-C4' energy: -54.115
flat angles C4'-P-C4' energy: -58.625
flat angles P-C4'-P energy: -30.835
tors. eta vs tors. theta energy: -43.449
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -737.600884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.600884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.380539 (E_RNA)
where:
Base-Base interactions energy: -479.881
where: short stacking energy: -208.496
Base-Backbone interact. energy: -2.281
local terms energy: -256.218420
where:
bonds (distance) C4'-P energy: -58.126
bonds (distance) P-C4' energy: -62.839
flat angles C4'-P-C4' energy: -58.872
flat angles P-C4'-P energy: -38.532
tors. eta vs tors. theta energy: -37.849
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -662.710086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.710086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.775490 (E_RNA)
where:
Base-Base interactions energy: -457.542
where: short stacking energy: -189.638
Base-Backbone interact. energy: -0.615
local terms energy: -205.619000
where:
bonds (distance) C4'-P energy: -53.337
bonds (distance) P-C4' energy: -44.431
flat angles C4'-P-C4' energy: -42.487
flat angles P-C4'-P energy: -29.015
tors. eta vs tors. theta energy: -36.349
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1098.225455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.225455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.684703 (E_RNA)
where:
Base-Base interactions energy: -763.011
where: short stacking energy: -310.190
Base-Backbone interact. energy: -1.580
local terms energy: -334.093896
where:
bonds (distance) C4'-P energy: -69.350
bonds (distance) P-C4' energy: -62.901
flat angles C4'-P-C4' energy: -75.692
flat angles P-C4'-P energy: -40.097
tors. eta vs tors. theta energy: -86.055
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1052.352046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.352046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.587636 (E_RNA)
where:
Base-Base interactions energy: -718.068
where: short stacking energy: -311.502
Base-Backbone interact. energy: -0.620
local terms energy: -333.899558
where:
bonds (distance) C4'-P energy: -63.580
bonds (distance) P-C4' energy: -63.888
flat angles C4'-P-C4' energy: -71.845
flat angles P-C4'-P energy: -50.788
tors. eta vs tors. theta energy: -83.798
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1015.709866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.709866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.016494 (E_RNA)
where:
Base-Base interactions energy: -700.480
where: short stacking energy: -309.809
Base-Backbone interact. energy: 2.131
local terms energy: -317.666816
where:
bonds (distance) C4'-P energy: -57.397
bonds (distance) P-C4' energy: -64.793
flat angles C4'-P-C4' energy: -65.116
flat angles P-C4'-P energy: -40.765
tors. eta vs tors. theta energy: -89.596
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -970.261018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.261018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.681985 (E_RNA)
where:
Base-Base interactions energy: -697.756
where: short stacking energy: -275.888
Base-Backbone interact. energy: -1.660
local terms energy: -271.265392
where:
bonds (distance) C4'-P energy: -44.688
bonds (distance) P-C4' energy: -49.897
flat angles C4'-P-C4' energy: -68.594
flat angles P-C4'-P energy: -44.366
tors. eta vs tors. theta energy: -63.721
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -935.787272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.787272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.263580 (E_RNA)
where:
Base-Base interactions energy: -654.356
where: short stacking energy: -273.180
Base-Backbone interact. energy: 3.857
local terms energy: -288.764580
where:
bonds (distance) C4'-P energy: -58.343
bonds (distance) P-C4' energy: -55.487
flat angles C4'-P-C4' energy: -62.279
flat angles P-C4'-P energy: -38.515
tors. eta vs tors. theta energy: -74.142
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: 6, replica: 7
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -847.190468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.190468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.033685 (E_RNA)
where:
Base-Base interactions energy: -575.477
where: short stacking energy: -258.424
Base-Backbone interact. energy: -0.015
local terms energy: -272.542105
where:
bonds (distance) C4'-P energy: -43.374
bonds (distance) P-C4' energy: -66.916
flat angles C4'-P-C4' energy: -64.570
flat angles P-C4'-P energy: -42.658
tors. eta vs tors. theta energy: -55.024
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -744.541746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.541746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.523137 (E_RNA)
where:
Base-Base interactions energy: -519.404
where: short stacking energy: -232.209
Base-Backbone interact. energy: -0.452
local terms energy: -225.667539
where:
bonds (distance) C4'-P energy: -47.262
bonds (distance) P-C4' energy: -47.376
flat angles C4'-P-C4' energy: -54.013
flat angles P-C4'-P energy: -28.018
tors. eta vs tors. theta energy: -48.998
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: 8, replica: 2
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -726.552934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.552934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.162376 (E_RNA)
where:
Base-Base interactions energy: -457.706
where: short stacking energy: -206.279
Base-Backbone interact. energy: -2.028
local terms energy: -267.428533
where:
bonds (distance) C4'-P energy: -49.215
bonds (distance) P-C4' energy: -59.674
flat angles C4'-P-C4' energy: -66.656
flat angles P-C4'-P energy: -40.450
tors. eta vs tors. theta energy: -51.434
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -743.172001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.172001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.684133 (E_RNA)
where:
Base-Base interactions energy: -510.871
where: short stacking energy: -210.617
Base-Backbone interact. energy: 2.154
local terms energy: -234.966892
where:
bonds (distance) C4'-P energy: -44.328
bonds (distance) P-C4' energy: -52.543
flat angles C4'-P-C4' energy: -58.848
flat angles P-C4'-P energy: -30.358
tors. eta vs tors. theta energy: -48.890
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -703.891929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.891929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.571720 (E_RNA)
where:
Base-Base interactions energy: -464.769
where: short stacking energy: -212.449
Base-Backbone interact. energy: 1.898
local terms energy: -241.700761
where:
bonds (distance) C4'-P energy: -47.540
bonds (distance) P-C4' energy: -55.692
flat angles C4'-P-C4' energy: -59.197
flat angles P-C4'-P energy: -31.106
tors. eta vs tors. theta energy: -48.166
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1081.764352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.764352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.978719 (E_RNA)
where:
Base-Base interactions energy: -745.578
where: short stacking energy: -315.786
Base-Backbone interact. energy: 1.067
local terms energy: -337.467559
where:
bonds (distance) C4'-P energy: -69.759
bonds (distance) P-C4' energy: -65.374
flat angles C4'-P-C4' energy: -67.717
flat angles P-C4'-P energy: -48.201
tors. eta vs tors. theta energy: -86.415
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1065.422180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.422180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.739586 (E_RNA)
where:
Base-Base interactions energy: -742.422
where: short stacking energy: -300.172
Base-Backbone interact. energy: -1.588
local terms energy: -321.729333
where:
bonds (distance) C4'-P energy: -68.969
bonds (distance) P-C4' energy: -66.629
flat angles C4'-P-C4' energy: -69.555
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -76.851
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1027.758006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.758006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.945839 (E_RNA)
where:
Base-Base interactions energy: -722.863
where: short stacking energy: -288.871
Base-Backbone interact. energy: 0.406
local terms energy: -307.488644
where:
bonds (distance) C4'-P energy: -58.523
bonds (distance) P-C4' energy: -55.271
flat angles C4'-P-C4' energy: -68.697
flat angles P-C4'-P energy: -43.274
tors. eta vs tors. theta energy: -81.723
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -961.324093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.324093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.523636 (E_RNA)
where:
Base-Base interactions energy: -679.119
where: short stacking energy: -281.984
Base-Backbone interact. energy: -1.439
local terms energy: -280.964992
where:
bonds (distance) C4'-P energy: -59.012
bonds (distance) P-C4' energy: -58.183
flat angles C4'-P-C4' energy: -61.960
flat angles P-C4'-P energy: -36.271
tors. eta vs tors. theta energy: -65.540
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -921.737134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.737134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.177431 (E_RNA)
where:
Base-Base interactions energy: -641.493
where: short stacking energy: -273.201
Base-Backbone interact. energy: -2.607
local terms energy: -278.077748
where:
bonds (distance) C4'-P energy: -49.217
bonds (distance) P-C4' energy: -51.052
flat angles C4'-P-C4' energy: -63.849
flat angles P-C4'-P energy: -45.052
tors. eta vs tors. theta energy: -68.908
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -840.189292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.189292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.725580 (E_RNA)
where:
Base-Base interactions energy: -556.407
where: short stacking energy: -257.243
Base-Backbone interact. energy: -1.619
local terms energy: -282.699879
where:
bonds (distance) C4'-P energy: -63.190
bonds (distance) P-C4' energy: -60.516
flat angles C4'-P-C4' energy: -62.541
flat angles P-C4'-P energy: -31.966
tors. eta vs tors. theta energy: -64.488
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -829.553979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.553979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.037839 (E_RNA)
where:
Base-Base interactions energy: -571.274
where: short stacking energy: -247.117
Base-Backbone interact. energy: -0.918
local terms energy: -257.845637
where:
bonds (distance) C4'-P energy: -50.067
bonds (distance) P-C4' energy: -50.036
flat angles C4'-P-C4' energy: -60.287
flat angles P-C4'-P energy: -33.754
tors. eta vs tors. theta energy: -63.702
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -743.826955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.826955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.466121 (E_RNA)
where:
Base-Base interactions energy: -499.912
where: short stacking energy: -234.827
Base-Backbone interact. energy: 0.606
local terms energy: -245.159816
where:
bonds (distance) C4'-P energy: -57.492
bonds (distance) P-C4' energy: -41.017
flat angles C4'-P-C4' energy: -63.105
flat angles P-C4'-P energy: -33.848
tors. eta vs tors. theta energy: -49.697
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: 9, replica: 8
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -714.749374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.749374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.455860 (E_RNA)
where:
Base-Base interactions energy: -504.700
where: short stacking energy: -202.866
Base-Backbone interact. energy: 2.693
local terms energy: -214.449436
where:
bonds (distance) C4'-P energy: -45.854
bonds (distance) P-C4' energy: -53.500
flat angles C4'-P-C4' energy: -53.135
flat angles P-C4'-P energy: -17.989
tors. eta vs tors. theta energy: -43.972
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -663.604981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.604981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.548654 (E_RNA)
where:
Base-Base interactions energy: -442.298
where: short stacking energy: -185.258
Base-Backbone interact. energy: -1.633
local terms energy: -220.617350
where:
bonds (distance) C4'-P energy: -35.266
bonds (distance) P-C4' energy: -66.352
flat angles C4'-P-C4' energy: -41.570
flat angles P-C4'-P energy: -39.513
tors. eta vs tors. theta energy: -37.916
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1076.478277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.478277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.978162 (E_RNA)
where:
Base-Base interactions energy: -753.126
where: short stacking energy: -308.088
Base-Backbone interact. energy: -2.839
local terms energy: -321.013346
where:
bonds (distance) C4'-P energy: -58.196
bonds (distance) P-C4' energy: -68.155
flat angles C4'-P-C4' energy: -73.726
flat angles P-C4'-P energy: -42.427
tors. eta vs tors. theta energy: -78.508
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1022.081450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.081450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.156699 (E_RNA)
where:
Base-Base interactions energy: -714.791
where: short stacking energy: -286.463
Base-Backbone interact. energy: -1.090
local terms energy: -306.276400
where:
bonds (distance) C4'-P energy: -61.119
bonds (distance) P-C4' energy: -70.534
flat angles C4'-P-C4' energy: -64.815
flat angles P-C4'-P energy: -34.915
tors. eta vs tors. theta energy: -74.894
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1032.208253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.208253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.561263 (E_RNA)
where:
Base-Base interactions energy: -727.659
where: short stacking energy: -300.033
Base-Backbone interact. energy: -3.235
local terms energy: -303.667323
where:
bonds (distance) C4'-P energy: -59.997
bonds (distance) P-C4' energy: -59.411
flat angles C4'-P-C4' energy: -64.013
flat angles P-C4'-P energy: -36.969
tors. eta vs tors. theta energy: -83.277
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -981.097721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.097721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.067279 (E_RNA)
where:
Base-Base interactions energy: -680.688
where: short stacking energy: -290.668
Base-Backbone interact. energy: 0.261
local terms energy: -301.641047
where:
bonds (distance) C4'-P energy: -64.239
bonds (distance) P-C4' energy: -62.237
flat angles C4'-P-C4' energy: -64.062
flat angles P-C4'-P energy: -44.565
tors. eta vs tors. theta energy: -66.537
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -915.140131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.140131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.134731 (E_RNA)
where:
Base-Base interactions energy: -618.782
where: short stacking energy: -276.487
Base-Backbone interact. energy: 0.248
local terms energy: -297.600330
where:
bonds (distance) C4'-P energy: -58.088
bonds (distance) P-C4' energy: -66.723
flat angles C4'-P-C4' energy: -60.640
flat angles P-C4'-P energy: -38.095
tors. eta vs tors. theta energy: -74.055
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -863.018577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.018577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.516162 (E_RNA)
where:
Base-Base interactions energy: -576.493
where: short stacking energy: -261.133
Base-Backbone interact. energy: -1.406
local terms energy: -285.617308
where:
bonds (distance) C4'-P energy: -62.055
bonds (distance) P-C4' energy: -58.173
flat angles C4'-P-C4' energy: -57.948
flat angles P-C4'-P energy: -42.129
tors. eta vs tors. theta energy: -65.313
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -769.433403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.433403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.292827 (E_RNA)
where:
Base-Base interactions energy: -519.099
where: short stacking energy: -213.435
Base-Backbone interact. energy: 6.508
local terms energy: -257.701602
where:
bonds (distance) C4'-P energy: -65.327
bonds (distance) P-C4' energy: -52.098
flat angles C4'-P-C4' energy: -62.084
flat angles P-C4'-P energy: -31.284
tors. eta vs tors. theta energy: -46.909
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -697.698409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.698409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.388404 (E_RNA)
where:
Base-Base interactions energy: -481.845
where: short stacking energy: -211.302
Base-Backbone interact. energy: -0.685
local terms energy: -216.858754
where:
bonds (distance) C4'-P energy: -43.895
bonds (distance) P-C4' energy: -54.305
flat angles C4'-P-C4' energy: -47.471
flat angles P-C4'-P energy: -35.219
tors. eta vs tors. theta energy: -35.968
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -706.424630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.424630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.337762 (E_RNA)
where:
Base-Base interactions energy: -461.102
where: short stacking energy: -189.123
Base-Backbone interact. energy: -0.621
local terms energy: -245.614948
where:
bonds (distance) C4'-P energy: -64.044
bonds (distance) P-C4' energy: -57.718
flat angles C4'-P-C4' energy: -54.833
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -44.697
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -650.297856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.297856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.562541 (E_RNA)
where:
Base-Base interactions energy: -437.700
where: short stacking energy: -185.613
Base-Backbone interact. energy: 1.422
local terms energy: -216.284156
where:
bonds (distance) C4'-P energy: -53.027
bonds (distance) P-C4' energy: -43.446
flat angles C4'-P-C4' energy: -52.506
flat angles P-C4'-P energy: -32.403
tors. eta vs tors. theta energy: -34.902
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1027.200272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.200272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.324777 (E_RNA)
where:
Base-Base interactions energy: -701.872
where: short stacking energy: -287.935
Base-Backbone interact. energy: -2.044
local terms energy: -323.408843
where:
bonds (distance) C4'-P energy: -66.106
bonds (distance) P-C4' energy: -68.964
flat angles C4'-P-C4' energy: -73.263
flat angles P-C4'-P energy: -47.777
tors. eta vs tors. theta energy: -67.299
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1036.704356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.704356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.097893 (E_RNA)
where:
Base-Base interactions energy: -714.994
where: short stacking energy: -303.743
Base-Backbone interact. energy: -1.585
local terms energy: -320.518688
where:
bonds (distance) C4'-P energy: -68.758
bonds (distance) P-C4' energy: -67.995
flat angles C4'-P-C4' energy: -66.396
flat angles P-C4'-P energy: -41.828
tors. eta vs tors. theta energy: -75.542
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1016.394023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.394023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.589871 (E_RNA)
where:
Base-Base interactions energy: -718.934
where: short stacking energy: -293.234
Base-Backbone interact. energy: 1.000
local terms energy: -301.656650
where:
bonds (distance) C4'-P energy: -60.374
bonds (distance) P-C4' energy: -57.657
flat angles C4'-P-C4' energy: -67.487
flat angles P-C4'-P energy: -43.138
tors. eta vs tors. theta energy: -73.001
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: 4, replica: 5
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -994.271048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.271048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.661696 (E_RNA)
where:
Base-Base interactions energy: -700.796
where: short stacking energy: -289.778
Base-Backbone interact. energy: 2.660
local terms energy: -296.525726
where:
bonds (distance) C4'-P energy: -64.592
bonds (distance) P-C4' energy: -52.094
flat angles C4'-P-C4' energy: -71.880
flat angles P-C4'-P energy: -34.970
tors. eta vs tors. theta energy: -72.991
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -876.168264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.168264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.821661 (E_RNA)
where:
Base-Base interactions energy: -591.093
where: short stacking energy: -261.760
Base-Backbone interact. energy: -1.157
local terms energy: -284.572154
where:
bonds (distance) C4'-P energy: -53.016
bonds (distance) P-C4' energy: -57.423
flat angles C4'-P-C4' energy: -62.287
flat angles P-C4'-P energy: -42.305
tors. eta vs tors. theta energy: -69.541
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -872.468552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.468552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.221026 (E_RNA)
where:
Base-Base interactions energy: -595.399
where: short stacking energy: -240.900
Base-Backbone interact. energy: 0.418
local terms energy: -278.240512
where:
bonds (distance) C4'-P energy: -54.921
bonds (distance) P-C4' energy: -54.517
flat angles C4'-P-C4' energy: -60.771
flat angles P-C4'-P energy: -42.016
tors. eta vs tors. theta energy: -66.015
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -767.084052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.084052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.734583 (E_RNA)
where:
Base-Base interactions energy: -516.092
where: short stacking energy: -231.611
Base-Backbone interact. energy: -1.007
local terms energy: -250.634970
where:
bonds (distance) C4'-P energy: -62.314
bonds (distance) P-C4' energy: -50.189
flat angles C4'-P-C4' energy: -51.491
flat angles P-C4'-P energy: -44.413
tors. eta vs tors. theta energy: -42.227
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -729.198678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.198678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.919135 (E_RNA)
where:
Base-Base interactions energy: -491.805
where: short stacking energy: -226.814
Base-Backbone interact. energy: -0.035
local terms energy: -238.079497
where:
bonds (distance) C4'-P energy: -50.494
bonds (distance) P-C4' energy: -46.069
flat angles C4'-P-C4' energy: -62.519
flat angles P-C4'-P energy: -35.671
tors. eta vs tors. theta energy: -43.327
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -709.658907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.658907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.969913 (E_RNA)
where:
Base-Base interactions energy: -498.234
where: short stacking energy: -204.031
Base-Backbone interact. energy: -1.285
local terms energy: -210.451046
where:
bonds (distance) C4'-P energy: -49.723
bonds (distance) P-C4' energy: -55.579
flat angles C4'-P-C4' energy: -46.114
flat angles P-C4'-P energy: -19.348
tors. eta vs tors. theta energy: -39.687
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -656.062983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.062983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.072179 (E_RNA)
where:
Base-Base interactions energy: -439.050
where: short stacking energy: -198.258
Base-Backbone interact. energy: -1.710
local terms energy: -216.311975
where:
bonds (distance) C4'-P energy: -51.819
bonds (distance) P-C4' energy: -49.298
flat angles C4'-P-C4' energy: -60.522
flat angles P-C4'-P energy: -31.803
tors. eta vs tors. theta energy: -22.870
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1033.773337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.773337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.913986 (E_RNA)
where:
Base-Base interactions energy: -711.807
where: short stacking energy: -281.042
Base-Backbone interact. energy: -1.154
local terms energy: -320.953033
where:
bonds (distance) C4'-P energy: -63.624
bonds (distance) P-C4' energy: -63.366
flat angles C4'-P-C4' energy: -73.450
flat angles P-C4'-P energy: -47.882
tors. eta vs tors. theta energy: -72.631
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1045.267171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.267171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.440630 (E_RNA)
where:
Base-Base interactions energy: -724.231
where: short stacking energy: -319.757
Base-Backbone interact. energy: -0.959
local terms energy: -320.250754
where:
bonds (distance) C4'-P energy: -55.115
bonds (distance) P-C4' energy: -67.005
flat angles C4'-P-C4' energy: -65.896
flat angles P-C4'-P energy: -52.543
tors. eta vs tors. theta energy: -79.691
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1044.430953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.430953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.876442 (E_RNA)
where:
Base-Base interactions energy: -739.706
where: short stacking energy: -303.636
Base-Backbone interact. energy: 2.755
local terms energy: -309.926075
where:
bonds (distance) C4'-P energy: -56.809
bonds (distance) P-C4' energy: -55.965
flat angles C4'-P-C4' energy: -76.724
flat angles P-C4'-P energy: -40.542
tors. eta vs tors. theta energy: -79.885
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -960.179768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.179768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.691157 (E_RNA)
where:
Base-Base interactions energy: -667.036
where: short stacking energy: -282.589
Base-Backbone interact. energy: -1.282
local terms energy: -292.373168
where:
bonds (distance) C4'-P energy: -57.006
bonds (distance) P-C4' energy: -65.184
flat angles C4'-P-C4' energy: -66.277
flat angles P-C4'-P energy: -32.391
tors. eta vs tors. theta energy: -71.515
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -902.273750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.273750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.981693 (E_RNA)
where:
Base-Base interactions energy: -630.793
where: short stacking energy: -261.898
Base-Backbone interact. energy: -0.543
local terms energy: -271.645428
where:
bonds (distance) C4'-P energy: -45.939
bonds (distance) P-C4' energy: -63.562
flat angles C4'-P-C4' energy: -54.457
flat angles P-C4'-P energy: -35.915
tors. eta vs tors. theta energy: -71.773
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -840.483007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.483007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.949645 (E_RNA)
where:
Base-Base interactions energy: -591.362
where: short stacking energy: -258.628
Base-Backbone interact. energy: -1.077
local terms energy: -248.510361
where:
bonds (distance) C4'-P energy: -47.662
bonds (distance) P-C4' energy: -67.785
flat angles C4'-P-C4' energy: -57.735
flat angles P-C4'-P energy: -26.446
tors. eta vs tors. theta energy: -48.883
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -750.745009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.745009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.934059 (E_RNA)
where:
Base-Base interactions energy: -491.892
where: short stacking energy: -231.218
Base-Backbone interact. energy: -0.558
local terms energy: -259.484831
where:
bonds (distance) C4'-P energy: -49.754
bonds (distance) P-C4' energy: -56.429
flat angles C4'-P-C4' energy: -58.018
flat angles P-C4'-P energy: -39.454
tors. eta vs tors. theta energy: -55.829
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -726.272440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.272440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.740906 (E_RNA)
where:
Base-Base interactions energy: -482.466
where: short stacking energy: -206.990
Base-Backbone interact. energy: 0.874
local terms energy: -245.149007
where:
bonds (distance) C4'-P energy: -64.620
bonds (distance) P-C4' energy: -57.653
flat angles C4'-P-C4' energy: -60.556
flat angles P-C4'-P energy: -26.467
tors. eta vs tors. theta energy: -35.853
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -689.308051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.308051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.889587 (E_RNA)
where:
Base-Base interactions energy: -488.646
where: short stacking energy: -215.843
Base-Backbone interact. energy: 2.055
local terms energy: -204.299192
where:
bonds (distance) C4'-P energy: -32.617
bonds (distance) P-C4' energy: -61.805
flat angles C4'-P-C4' energy: -48.698
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -37.291
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -649.296236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.296236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.766258 (E_RNA)
where:
Base-Base interactions energy: -438.086
where: short stacking energy: -176.368
Base-Backbone interact. energy: 0.702
local terms energy: -212.381610
where:
bonds (distance) C4'-P energy: -54.277
bonds (distance) P-C4' energy: -51.824
flat angles C4'-P-C4' energy: -51.134
flat angles P-C4'-P energy: -26.819
tors. eta vs tors. theta energy: -28.327
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1036.136021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.136021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.535308 (E_RNA)
where:
Base-Base interactions energy: -695.043
where: short stacking energy: -307.171
Base-Backbone interact. energy: -2.546
local terms energy: -338.946233
where:
bonds (distance) C4'-P energy: -70.297
bonds (distance) P-C4' energy: -74.601
flat angles C4'-P-C4' energy: -69.364
flat angles P-C4'-P energy: -45.182
tors. eta vs tors. theta energy: -79.503
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1025.707468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.707468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.862141 (E_RNA)
where:
Base-Base interactions energy: -707.518
where: short stacking energy: -310.289
Base-Backbone interact. energy: 3.175
local terms energy: -321.519113
where:
bonds (distance) C4'-P energy: -53.289
bonds (distance) P-C4' energy: -66.660
flat angles C4'-P-C4' energy: -63.904
flat angles P-C4'-P energy: -49.733
tors. eta vs tors. theta energy: -87.933
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1043.263914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.263914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.769190 (E_RNA)
where:
Base-Base interactions energy: -704.608
where: short stacking energy: -294.577
Base-Backbone interact. energy: -3.352
local terms energy: -337.808637
where:
bonds (distance) C4'-P energy: -60.936
bonds (distance) P-C4' energy: -61.376
flat angles C4'-P-C4' energy: -78.765
flat angles P-C4'-P energy: -49.794
tors. eta vs tors. theta energy: -86.939
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -950.337643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.337643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.831296 (E_RNA)
where:
Base-Base interactions energy: -650.764
where: short stacking energy: -266.546
Base-Backbone interact. energy: -2.345
local terms energy: -297.722000
where:
bonds (distance) C4'-P energy: -62.874
bonds (distance) P-C4' energy: -60.093
flat angles C4'-P-C4' energy: -68.279
flat angles P-C4'-P energy: -40.483
tors. eta vs tors. theta energy: -65.994
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -897.758569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.758569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.932062 (E_RNA)
where:
Base-Base interactions energy: -607.478
where: short stacking energy: -262.991
Base-Backbone interact. energy: 4.033
local terms energy: -295.487270
where:
bonds (distance) C4'-P energy: -65.747
bonds (distance) P-C4' energy: -55.901
flat angles C4'-P-C4' energy: -69.039
flat angles P-C4'-P energy: -37.938
tors. eta vs tors. theta energy: -66.862
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -841.716615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.716615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.104165 (E_RNA)
where:
Base-Base interactions energy: -570.501
where: short stacking energy: -222.822
Base-Backbone interact. energy: -1.329
local terms energy: -270.274035
where:
bonds (distance) C4'-P energy: -53.614
bonds (distance) P-C4' energy: -63.996
flat angles C4'-P-C4' energy: -65.569
flat angles P-C4'-P energy: -33.352
tors. eta vs tors. theta energy: -53.743
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -771.462879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.462879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.092388 (E_RNA)
where:
Base-Base interactions energy: -529.158
where: short stacking energy: -207.514
Base-Backbone interact. energy: 0.913
local terms energy: -245.847363
where:
bonds (distance) C4'-P energy: -49.058
bonds (distance) P-C4' energy: -60.059
flat angles C4'-P-C4' energy: -63.916
flat angles P-C4'-P energy: -27.750
tors. eta vs tors. theta energy: -45.064
Dist. restrs. and SS energy: 2.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -744.434126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.434126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.466017 (E_RNA)
where:
Base-Base interactions energy: -505.382
where: short stacking energy: -221.177
Base-Backbone interact. energy: 1.225
local terms energy: -241.309610
where:
bonds (distance) C4'-P energy: -48.380
bonds (distance) P-C4' energy: -60.591
flat angles C4'-P-C4' energy: -53.949
flat angles P-C4'-P energy: -34.950
tors. eta vs tors. theta energy: -43.440
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -675.426145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.426145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.812464 (E_RNA)
where:
Base-Base interactions energy: -464.020
where: short stacking energy: -207.749
Base-Backbone interact. energy: -0.711
local terms energy: -212.082250
where:
bonds (distance) C4'-P energy: -43.170
bonds (distance) P-C4' energy: -61.288
flat angles C4'-P-C4' energy: -26.812
flat angles P-C4'-P energy: -44.045
tors. eta vs tors. theta energy: -36.767
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -662.244258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.244258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.693601 (E_RNA)
where:
Base-Base interactions energy: -445.416
where: short stacking energy: -181.367
Base-Backbone interact. energy: -2.659
local terms energy: -214.618402
where:
bonds (distance) C4'-P energy: -53.321
bonds (distance) P-C4' energy: -57.052
flat angles C4'-P-C4' energy: -39.533
flat angles P-C4'-P energy: -32.728
tors. eta vs tors. theta energy: -31.984
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1047.058243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.058243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.124311 (E_RNA)
where:
Base-Base interactions energy: -744.109
where: short stacking energy: -314.512
Base-Backbone interact. energy: -2.195
local terms energy: -303.820095
where:
bonds (distance) C4'-P energy: -51.615
bonds (distance) P-C4' energy: -62.731
flat angles C4'-P-C4' energy: -68.362
flat angles P-C4'-P energy: -43.333
tors. eta vs tors. theta energy: -77.779
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1062.041245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.041245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.139754 (E_RNA)
where:
Base-Base interactions energy: -740.911
where: short stacking energy: -304.893
Base-Backbone interact. energy: -1.407
local terms energy: -323.821561
where:
bonds (distance) C4'-P energy: -59.368
bonds (distance) P-C4' energy: -61.010
flat angles C4'-P-C4' energy: -76.129
flat angles P-C4'-P energy: -48.295
tors. eta vs tors. theta energy: -79.019
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: 3, replica: 6
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1032.211106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.211106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.893790 (E_RNA)
where:
Base-Base interactions energy: -723.736
where: short stacking energy: -291.988
Base-Backbone interact. energy: -1.307
local terms energy: -307.850185
where:
bonds (distance) C4'-P energy: -54.993
bonds (distance) P-C4' energy: -65.532
flat angles C4'-P-C4' energy: -67.351
flat angles P-C4'-P energy: -43.769
tors. eta vs tors. theta energy: -76.206
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -945.599282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.599282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.297708 (E_RNA)
where:
Base-Base interactions energy: -647.649
where: short stacking energy: -280.100
Base-Backbone interact. energy: -2.370
local terms energy: -296.279257
where:
bonds (distance) C4'-P energy: -49.101
bonds (distance) P-C4' energy: -60.498
flat angles C4'-P-C4' energy: -73.322
flat angles P-C4'-P energy: -41.556
tors. eta vs tors. theta energy: -71.801
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -878.597187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.597187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.334308 (E_RNA)
where:
Base-Base interactions energy: -596.593
where: short stacking energy: -260.749
Base-Backbone interact. energy: -1.243
local terms energy: -281.498307
where:
bonds (distance) C4'-P energy: -61.746
bonds (distance) P-C4' energy: -52.409
flat angles C4'-P-C4' energy: -62.158
flat angles P-C4'-P energy: -43.142
tors. eta vs tors. theta energy: -62.044
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -812.175091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.175091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.432366 (E_RNA)
where:
Base-Base interactions energy: -549.665
where: short stacking energy: -246.347
Base-Backbone interact. energy: -1.563
local terms energy: -261.205064
where:
bonds (distance) C4'-P energy: -53.475
bonds (distance) P-C4' energy: -57.488
flat angles C4'-P-C4' energy: -55.157
flat angles P-C4'-P energy: -36.743
tors. eta vs tors. theta energy: -58.342
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: 7, replica: 10
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -820.269355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.269355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.894592 (E_RNA)
where:
Base-Base interactions energy: -572.876
where: short stacking energy: -231.774
Base-Backbone interact. energy: -1.407
local terms energy: -246.611347
where:
bonds (distance) C4'-P energy: -43.583
bonds (distance) P-C4' energy: -63.406
flat angles C4'-P-C4' energy: -52.129
flat angles P-C4'-P energy: -40.710
tors. eta vs tors. theta energy: -46.783
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -681.634669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.634669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.008404 (E_RNA)
where:
Base-Base interactions energy: -437.645
where: short stacking energy: -190.623
Base-Backbone interact. energy: -0.965
local terms energy: -244.397791
where:
bonds (distance) C4'-P energy: -55.105
bonds (distance) P-C4' energy: -67.538
flat angles C4'-P-C4' energy: -61.584
flat angles P-C4'-P energy: -27.256
tors. eta vs tors. theta energy: -32.916
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -700.067560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.067560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.616150 (E_RNA)
where:
Base-Base interactions energy: -472.363
where: short stacking energy: -199.970
Base-Backbone interact. energy: 1.992
local terms energy: -230.245130
where:
bonds (distance) C4'-P energy: -59.640
bonds (distance) P-C4' energy: -50.156
flat angles C4'-P-C4' energy: -52.771
flat angles P-C4'-P energy: -33.327
tors. eta vs tors. theta energy: -34.352
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -654.935539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.935539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.478562 (E_RNA)
where:
Base-Base interactions energy: -453.097
where: short stacking energy: -181.060
Base-Backbone interact. energy: 3.301
local terms energy: -205.683455
where:
bonds (distance) C4'-P energy: -46.549
bonds (distance) P-C4' energy: -49.530
flat angles C4'-P-C4' energy: -46.056
flat angles P-C4'-P energy: -30.092
tors. eta vs tors. theta energy: -33.457
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1075.155139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.155139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.375393 (E_RNA)
where:
Base-Base interactions energy: -767.875
where: short stacking energy: -322.937
Base-Backbone interact. energy: -3.710
local terms energy: -306.790522
where:
bonds (distance) C4'-P energy: -57.438
bonds (distance) P-C4' energy: -52.402
flat angles C4'-P-C4' energy: -66.713
flat angles P-C4'-P energy: -45.258
tors. eta vs tors. theta energy: -84.980
Dist. restrs. and SS energy: 3.220 (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: 9
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1047.013849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.013849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.934776 (E_RNA)
where:
Base-Base interactions energy: -727.527
where: short stacking energy: -303.563
Base-Backbone interact. energy: 4.440
local terms energy: -326.847036
where:
bonds (distance) C4'-P energy: -62.456
bonds (distance) P-C4' energy: -61.844
flat angles C4'-P-C4' energy: -75.860
flat angles P-C4'-P energy: -45.205
tors. eta vs tors. theta energy: -81.483
Dist. restrs. and SS energy: 2.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -976.142488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.142488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.211585 (E_RNA)
where:
Base-Base interactions energy: -671.023
where: short stacking energy: -287.100
Base-Backbone interact. energy: -0.304
local terms energy: -304.884860
where:
bonds (distance) C4'-P energy: -59.583
bonds (distance) P-C4' energy: -65.072
flat angles C4'-P-C4' energy: -67.653
flat angles P-C4'-P energy: -46.980
tors. eta vs tors. theta energy: -65.596
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -966.157817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.157817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.400266 (E_RNA)
where:
Base-Base interactions energy: -675.382
where: short stacking energy: -292.952
Base-Backbone interact. energy: 0.897
local terms energy: -292.915922
where:
bonds (distance) C4'-P energy: -63.743
bonds (distance) P-C4' energy: -58.278
flat angles C4'-P-C4' energy: -57.731
flat angles P-C4'-P energy: -39.747
tors. eta vs tors. theta energy: -73.418
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -866.639855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.639855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.337623 (E_RNA)
where:
Base-Base interactions energy: -601.534
where: short stacking energy: -266.136
Base-Backbone interact. energy: 0.738
local terms energy: -266.541568
where:
bonds (distance) C4'-P energy: -55.885
bonds (distance) P-C4' energy: -53.087
flat angles C4'-P-C4' energy: -60.971
flat angles P-C4'-P energy: -43.062
tors. eta vs tors. theta energy: -53.536
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -796.765858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.765858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.376782 (E_RNA)
where:
Base-Base interactions energy: -532.825
where: short stacking energy: -229.841
Base-Backbone interact. energy: 6.895
local terms energy: -271.446500
where:
bonds (distance) C4'-P energy: -59.025
bonds (distance) P-C4' energy: -61.476
flat angles C4'-P-C4' energy: -62.029
flat angles P-C4'-P energy: -40.386
tors. eta vs tors. theta energy: -48.531
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -751.515265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.515265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.151521 (E_RNA)
where:
Base-Base interactions energy: -502.249
where: short stacking energy: -213.041
Base-Backbone interact. energy: -2.428
local terms energy: -247.474737
where:
bonds (distance) C4'-P energy: -53.851
bonds (distance) P-C4' energy: -58.749
flat angles C4'-P-C4' energy: -54.361
flat angles P-C4'-P energy: -32.065
tors. eta vs tors. theta energy: -48.448
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -761.681752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.681752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.682949 (E_RNA)
where:
Base-Base interactions energy: -506.577
where: short stacking energy: -222.675
Base-Backbone interact. energy: 0.381
local terms energy: -256.487050
where:
bonds (distance) C4'-P energy: -51.622
bonds (distance) P-C4' energy: -60.019
flat angles C4'-P-C4' energy: -58.299
flat angles P-C4'-P energy: -34.622
tors. eta vs tors. theta energy: -51.925
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -693.360947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.360947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.365094 (E_RNA)
where:
Base-Base interactions energy: -476.295
where: short stacking energy: -205.883
Base-Backbone interact. energy: 5.888
local terms energy: -223.958113
where:
bonds (distance) C4'-P energy: -50.154
bonds (distance) P-C4' energy: -40.202
flat angles C4'-P-C4' energy: -66.360
flat angles P-C4'-P energy: -36.636
tors. eta vs tors. theta energy: -30.605
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -678.092178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.092178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.708162 (E_RNA)
where:
Base-Base interactions energy: -492.058
where: short stacking energy: -180.738
Base-Backbone interact. energy: 2.145
local terms energy: -188.795426
where:
bonds (distance) C4'-P energy: -37.943
bonds (distance) P-C4' energy: -43.253
flat angles C4'-P-C4' energy: -45.688
flat angles P-C4'-P energy: -31.697
tors. eta vs tors. theta energy: -30.214
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: 1
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1073.444740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.444740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.800452 (E_RNA)
where:
Base-Base interactions energy: -758.688
where: short stacking energy: -331.131
Base-Backbone interact. energy: -3.202
local terms energy: -313.910384
where:
bonds (distance) C4'-P energy: -58.957
bonds (distance) P-C4' energy: -58.395
flat angles C4'-P-C4' energy: -68.330
flat angles P-C4'-P energy: -45.778
tors. eta vs tors. theta energy: -82.451
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1022.022225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.022225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.471092 (E_RNA)
where:
Base-Base interactions energy: -698.614
where: short stacking energy: -284.438
Base-Backbone interact. energy: 2.367
local terms energy: -326.223844
where:
bonds (distance) C4'-P energy: -60.565
bonds (distance) P-C4' energy: -67.461
flat angles C4'-P-C4' energy: -77.249
flat angles P-C4'-P energy: -44.690
tors. eta vs tors. theta energy: -76.260
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -986.465725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.465725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.944363 (E_RNA)
where:
Base-Base interactions energy: -674.553
where: short stacking energy: -287.970
Base-Backbone interact. energy: -1.730
local terms energy: -310.661118
where:
bonds (distance) C4'-P energy: -69.745
bonds (distance) P-C4' energy: -56.962
flat angles C4'-P-C4' energy: -67.428
flat angles P-C4'-P energy: -44.750
tors. eta vs tors. theta energy: -71.776
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -953.699285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.699285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.973670 (E_RNA)
where:
Base-Base interactions energy: -666.994
where: short stacking energy: -276.193
Base-Backbone interact. energy: -2.302
local terms energy: -284.676909
where:
bonds (distance) C4'-P energy: -47.345
bonds (distance) P-C4' energy: -61.482
flat angles C4'-P-C4' energy: -60.059
flat angles P-C4'-P energy: -46.115
tors. eta vs tors. theta energy: -69.677
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -855.813522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.813522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.210267 (E_RNA)
where:
Base-Base interactions energy: -574.944
where: short stacking energy: -234.917
Base-Backbone interact. energy: -0.970
local terms energy: -280.296384
where:
bonds (distance) C4'-P energy: -59.122
bonds (distance) P-C4' energy: -60.771
flat angles C4'-P-C4' energy: -60.756
flat angles P-C4'-P energy: -35.745
tors. eta vs tors. theta energy: -63.901
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: 6, replica: 2
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -813.104223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.104223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.609874 (E_RNA)
where:
Base-Base interactions energy: -573.790
where: short stacking energy: -236.878
Base-Backbone interact. energy: 1.158
local terms energy: -242.978599
where:
bonds (distance) C4'-P energy: -52.261
bonds (distance) P-C4' energy: -52.635
flat angles C4'-P-C4' energy: -58.604
flat angles P-C4'-P energy: -27.643
tors. eta vs tors. theta energy: -51.835
Dist. restrs. and SS energy: 2.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -724.756068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.756068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.389392 (E_RNA)
where:
Base-Base interactions energy: -500.492
where: short stacking energy: -220.012
Base-Backbone interact. energy: 2.176
local terms energy: -227.073333
where:
bonds (distance) C4'-P energy: -44.926
bonds (distance) P-C4' energy: -45.880
flat angles C4'-P-C4' energy: -63.125
flat angles P-C4'-P energy: -34.235
tors. eta vs tors. theta energy: -38.908
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -787.851433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.851433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.271702 (E_RNA)
where:
Base-Base interactions energy: -504.924
where: short stacking energy: -210.538
Base-Backbone interact. energy: -1.922
local terms energy: -281.426008
where:
bonds (distance) C4'-P energy: -54.276
bonds (distance) P-C4' energy: -63.873
flat angles C4'-P-C4' energy: -69.232
flat angles P-C4'-P energy: -41.947
tors. eta vs tors. theta energy: -52.099
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -687.215814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.215814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.092888 (E_RNA)
where:
Base-Base interactions energy: -463.381
where: short stacking energy: -196.156
Base-Backbone interact. energy: -0.833
local terms energy: -223.878608
where:
bonds (distance) C4'-P energy: -51.776
bonds (distance) P-C4' energy: -50.726
flat angles C4'-P-C4' energy: -49.407
flat angles P-C4'-P energy: -27.720
tors. eta vs tors. theta energy: -44.250
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -690.297607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.297607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.043819 (E_RNA)
where:
Base-Base interactions energy: -449.290
where: short stacking energy: -186.150
Base-Backbone interact. energy: 0.134
local terms energy: -242.888500
where:
bonds (distance) C4'-P energy: -46.112
bonds (distance) P-C4' energy: -61.922
flat angles C4'-P-C4' energy: -50.327
flat angles P-C4'-P energy: -36.136
tors. eta vs tors. theta energy: -48.390
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1065.379640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.379640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.296559 (E_RNA)
where:
Base-Base interactions energy: -737.895
where: short stacking energy: -297.370
Base-Backbone interact. energy: -1.097
local terms energy: -329.304583
where:
bonds (distance) C4'-P energy: -63.775
bonds (distance) P-C4' energy: -67.386
flat angles C4'-P-C4' energy: -67.873
flat angles P-C4'-P energy: -45.851
tors. eta vs tors. theta energy: -84.419
Dist. restrs. and SS energy: 2.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1017.234579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.234579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.257041 (E_RNA)
where:
Base-Base interactions energy: -708.246
where: short stacking energy: -302.916
Base-Backbone interact. energy: -0.370
local terms energy: -308.641359
where:
bonds (distance) C4'-P energy: -56.126
bonds (distance) P-C4' energy: -59.736
flat angles C4'-P-C4' energy: -66.483
flat angles P-C4'-P energy: -47.082
tors. eta vs tors. theta energy: -79.214
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -987.985407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.985407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.494151 (E_RNA)
where:
Base-Base interactions energy: -678.322
where: short stacking energy: -289.332
Base-Backbone interact. energy: -3.979
local terms energy: -306.193495
where:
bonds (distance) C4'-P energy: -49.140
bonds (distance) P-C4' energy: -70.096
flat angles C4'-P-C4' energy: -70.246
flat angles P-C4'-P energy: -41.531
tors. eta vs tors. theta energy: -75.180
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -918.804859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.804859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.273415 (E_RNA)
where:
Base-Base interactions energy: -624.735
where: short stacking energy: -254.396
Base-Backbone interact. energy: -1.428
local terms energy: -293.110935
where:
bonds (distance) C4'-P energy: -59.275
bonds (distance) P-C4' energy: -67.805
flat angles C4'-P-C4' energy: -68.350
flat angles P-C4'-P energy: -39.912
tors. eta vs tors. theta energy: -57.768
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -861.217353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.217353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.981785 (E_RNA)
where:
Base-Base interactions energy: -610.962
where: short stacking energy: -254.890
Base-Backbone interact. energy: -1.617
local terms energy: -249.402246
where:
bonds (distance) C4'-P energy: -49.734
bonds (distance) P-C4' energy: -51.924
flat angles C4'-P-C4' energy: -60.695
flat angles P-C4'-P energy: -38.958
tors. eta vs tors. theta energy: -48.091
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -824.475876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.475876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.863950 (E_RNA)
where:
Base-Base interactions energy: -569.462
where: short stacking energy: -230.040
Base-Backbone interact. energy: 1.022
local terms energy: -257.423606
where:
bonds (distance) C4'-P energy: -57.494
bonds (distance) P-C4' energy: -62.372
flat angles C4'-P-C4' energy: -48.494
flat angles P-C4'-P energy: -33.178
tors. eta vs tors. theta energy: -55.887
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -811.769727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.769727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.401225 (E_RNA)
where:
Base-Base interactions energy: -546.526
where: short stacking energy: -245.850
Base-Backbone interact. energy: 0.764
local terms energy: -266.639419
where:
bonds (distance) C4'-P energy: -54.559
bonds (distance) P-C4' energy: -54.467
flat angles C4'-P-C4' energy: -62.566
flat angles P-C4'-P energy: -37.231
tors. eta vs tors. theta energy: -57.816
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -712.309495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.309495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.990817 (E_RNA)
where:
Base-Base interactions energy: -460.350
where: short stacking energy: -198.344
Base-Backbone interact. energy: -0.951
local terms energy: -251.690091
where:
bonds (distance) C4'-P energy: -62.782
bonds (distance) P-C4' energy: -56.670
flat angles C4'-P-C4' energy: -61.731
flat angles P-C4'-P energy: -32.380
tors. eta vs tors. theta energy: -38.127
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -710.904103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.904103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.326831 (E_RNA)
where:
Base-Base interactions energy: -494.173
where: short stacking energy: -202.400
Base-Backbone interact. energy: -1.731
local terms energy: -215.422970
where:
bonds (distance) C4'-P energy: -44.253
bonds (distance) P-C4' energy: -47.157
flat angles C4'-P-C4' energy: -60.072
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -37.772
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -678.302941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.302941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.572960 (E_RNA)
where:
Base-Base interactions energy: -450.881
where: short stacking energy: -195.324
Base-Backbone interact. energy: 1.998
local terms energy: -229.689880
where:
bonds (distance) C4'-P energy: -50.253
bonds (distance) P-C4' energy: -49.896
flat angles C4'-P-C4' energy: -48.292
flat angles P-C4'-P energy: -43.398
tors. eta vs tors. theta energy: -37.850
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1069.473797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.473797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.568445 (E_RNA)
where:
Base-Base interactions energy: -760.757
where: short stacking energy: -316.585
Base-Backbone interact. energy: 2.351
local terms energy: -314.162343
where:
bonds (distance) C4'-P energy: -59.031
bonds (distance) P-C4' energy: -69.876
flat angles C4'-P-C4' energy: -65.598
flat angles P-C4'-P energy: -40.598
tors. eta vs tors. theta energy: -79.059
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1015.751303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.751303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.205900 (E_RNA)
where:
Base-Base interactions energy: -697.370
where: short stacking energy: -296.245
Base-Backbone interact. energy: -1.080
local terms energy: -317.756711
where:
bonds (distance) C4'-P energy: -48.527
bonds (distance) P-C4' energy: -69.602
flat angles C4'-P-C4' energy: -69.432
flat angles P-C4'-P energy: -50.096
tors. eta vs tors. theta energy: -80.099
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -985.894207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.894207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.130939 (E_RNA)
where:
Base-Base interactions energy: -708.520
where: short stacking energy: -297.981
Base-Backbone interact. energy: 6.975
local terms energy: -284.585841
where:
bonds (distance) C4'-P energy: -53.537
bonds (distance) P-C4' energy: -64.881
flat angles C4'-P-C4' energy: -66.303
flat angles P-C4'-P energy: -30.001
tors. eta vs tors. theta energy: -69.863
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -950.849610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.849610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.922594 (E_RNA)
where:
Base-Base interactions energy: -659.577
where: short stacking energy: -286.164
Base-Backbone interact. energy: 2.127
local terms energy: -293.472465
where:
bonds (distance) C4'-P energy: -61.851
bonds (distance) P-C4' energy: -69.616
flat angles C4'-P-C4' energy: -63.460
flat angles P-C4'-P energy: -34.082
tors. eta vs tors. theta energy: -64.464
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -860.082211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.082211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.181570 (E_RNA)
where:
Base-Base interactions energy: -592.464
where: short stacking energy: -242.226
Base-Backbone interact. energy: -2.072
local terms energy: -265.645734
where:
bonds (distance) C4'-P energy: -59.273
bonds (distance) P-C4' energy: -60.781
flat angles C4'-P-C4' energy: -54.048
flat angles P-C4'-P energy: -34.386
tors. eta vs tors. theta energy: -57.158
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -847.889541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.889541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.188746 (E_RNA)
where:
Base-Base interactions energy: -587.404
where: short stacking energy: -253.037
Base-Backbone interact. energy: 2.505
local terms energy: -263.289934
where:
bonds (distance) C4'-P energy: -59.292
bonds (distance) P-C4' energy: -51.433
flat angles C4'-P-C4' energy: -58.787
flat angles P-C4'-P energy: -41.267
tors. eta vs tors. theta energy: -52.511
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -755.821291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.821291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.585655 (E_RNA)
where:
Base-Base interactions energy: -512.002
where: short stacking energy: -215.826
Base-Backbone interact. energy: -0.573
local terms energy: -244.010640
where:
bonds (distance) C4'-P energy: -65.751
bonds (distance) P-C4' energy: -48.417
flat angles C4'-P-C4' energy: -65.388
flat angles P-C4'-P energy: -28.694
tors. eta vs tors. theta energy: -35.761
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -748.323557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.323557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.920959 (E_RNA)
where:
Base-Base interactions energy: -483.947
where: short stacking energy: -208.270
Base-Backbone interact. energy: -1.145
local terms energy: -263.829051
where:
bonds (distance) C4'-P energy: -49.881
bonds (distance) P-C4' energy: -59.921
flat angles C4'-P-C4' energy: -65.167
flat angles P-C4'-P energy: -34.453
tors. eta vs tors. theta energy: -54.407
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -684.605693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.605693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.150035 (E_RNA)
where:
Base-Base interactions energy: -455.720
where: short stacking energy: -204.105
Base-Backbone interact. energy: 1.259
local terms energy: -230.689417
where:
bonds (distance) C4'-P energy: -59.289
bonds (distance) P-C4' energy: -57.181
flat angles C4'-P-C4' energy: -53.585
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -40.641
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -670.796200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.796200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.312688 (E_RNA)
where:
Base-Base interactions energy: -453.458
where: short stacking energy: -196.742
Base-Backbone interact. energy: 5.286
local terms energy: -223.140460
where:
bonds (distance) C4'-P energy: -48.837
bonds (distance) P-C4' energy: -56.494
flat angles C4'-P-C4' energy: -44.681
flat angles P-C4'-P energy: -40.591
tors. eta vs tors. theta energy: -32.537
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1059.436748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.436748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.551303 (E_RNA)
where:
Base-Base interactions energy: -747.142
where: short stacking energy: -304.768
Base-Backbone interact. energy: -1.571
local terms energy: -310.838164
where:
bonds (distance) C4'-P energy: -53.026
bonds (distance) P-C4' energy: -64.619
flat angles C4'-P-C4' energy: -71.804
flat angles P-C4'-P energy: -42.787
tors. eta vs tors. theta energy: -78.602
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1060.161894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.161894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.325100 (E_RNA)
where:
Base-Base interactions energy: -735.330
where: short stacking energy: -309.866
Base-Backbone interact. energy: -2.450
local terms energy: -325.544984
where:
bonds (distance) C4'-P energy: -64.881
bonds (distance) P-C4' energy: -60.122
flat angles C4'-P-C4' energy: -66.156
flat angles P-C4'-P energy: -47.484
tors. eta vs tors. theta energy: -86.902
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: 3, replica: 5
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -971.463415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.463415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.908250 (E_RNA)
where:
Base-Base interactions energy: -674.034
where: short stacking energy: -277.902
Base-Backbone interact. energy: -0.925
local terms energy: -296.948932
where:
bonds (distance) C4'-P energy: -65.367
bonds (distance) P-C4' energy: -70.032
flat angles C4'-P-C4' energy: -63.233
flat angles P-C4'-P energy: -33.317
tors. eta vs tors. theta energy: -65.000
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -961.545722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.545722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.891003 (E_RNA)
where:
Base-Base interactions energy: -671.323
where: short stacking energy: -290.875
Base-Backbone interact. energy: -0.818
local terms energy: -289.750009
where:
bonds (distance) C4'-P energy: -56.974
bonds (distance) P-C4' energy: -60.196
flat angles C4'-P-C4' energy: -67.304
flat angles P-C4'-P energy: -38.776
tors. eta vs tors. theta energy: -66.500
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -889.556697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.556697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.830980 (E_RNA)
where:
Base-Base interactions energy: -627.154
where: short stacking energy: -269.057
Base-Backbone interact. energy: -0.803
local terms energy: -261.873639
where:
bonds (distance) C4'-P energy: -45.292
bonds (distance) P-C4' energy: -62.151
flat angles C4'-P-C4' energy: -61.936
flat angles P-C4'-P energy: -33.840
tors. eta vs tors. theta energy: -58.654
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -816.358495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.358495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.835680 (E_RNA)
where:
Base-Base interactions energy: -552.859
where: short stacking energy: -233.096
Base-Backbone interact. energy: 0.462
local terms energy: -264.438890
where:
bonds (distance) C4'-P energy: -58.393
bonds (distance) P-C4' energy: -57.087
flat angles C4'-P-C4' energy: -61.316
flat angles P-C4'-P energy: -45.365
tors. eta vs tors. theta energy: -42.278
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -777.427447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.427447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.218660 (E_RNA)
where:
Base-Base interactions energy: -516.976
where: short stacking energy: -219.960
Base-Backbone interact. energy: -1.911
local terms energy: -259.331737
where:
bonds (distance) C4'-P energy: -45.253
bonds (distance) P-C4' energy: -67.480
flat angles C4'-P-C4' energy: -62.569
flat angles P-C4'-P energy: -34.386
tors. eta vs tors. theta energy: -49.643
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -734.545292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.545292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.371481 (E_RNA)
where:
Base-Base interactions energy: -503.412
where: short stacking energy: -215.662
Base-Backbone interact. energy: -0.069
local terms energy: -234.890705
where:
bonds (distance) C4'-P energy: -54.447
bonds (distance) P-C4' energy: -48.458
flat angles C4'-P-C4' energy: -55.283
flat angles P-C4'-P energy: -34.838
tors. eta vs tors. theta energy: -41.864
Dist. restrs. and SS energy: 3.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -689.299317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.299317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.018434 (E_RNA)
where:
Base-Base interactions energy: -481.082
where: short stacking energy: -203.908
Base-Backbone interact. energy: -0.919
local terms energy: -208.017338
where:
bonds (distance) C4'-P energy: -52.090
bonds (distance) P-C4' energy: -43.604
flat angles C4'-P-C4' energy: -54.159
flat angles P-C4'-P energy: -24.062
tors. eta vs tors. theta energy: -34.102
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -666.929682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.929682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.018859 (E_RNA)
where:
Base-Base interactions energy: -447.987
where: short stacking energy: -195.662
Base-Backbone interact. energy: -0.806
local terms energy: -219.226097
where:
bonds (distance) C4'-P energy: -30.527
bonds (distance) P-C4' energy: -59.270
flat angles C4'-P-C4' energy: -53.651
flat angles P-C4'-P energy: -33.776
tors. eta vs tors. theta energy: -42.002
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1063.938591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.938591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.156147 (E_RNA)
where:
Base-Base interactions energy: -749.096
where: short stacking energy: -321.826
Base-Backbone interact. energy: -0.838
local terms energy: -314.222176
where:
bonds (distance) C4'-P energy: -68.297
bonds (distance) P-C4' energy: -54.213
flat angles C4'-P-C4' energy: -72.682
flat angles P-C4'-P energy: -41.924
tors. eta vs tors. theta energy: -77.107
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1042.423620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.423620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.176582 (E_RNA)
where:
Base-Base interactions energy: -726.413
where: short stacking energy: -295.860
Base-Backbone interact. energy: -0.144
local terms energy: -318.620082
where:
bonds (distance) C4'-P energy: -59.483
bonds (distance) P-C4' energy: -58.909
flat angles C4'-P-C4' energy: -74.269
flat angles P-C4'-P energy: -43.937
tors. eta vs tors. theta energy: -82.023
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -997.668260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.668260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.826361 (E_RNA)
where:
Base-Base interactions energy: -694.777
where: short stacking energy: -287.572
Base-Backbone interact. energy: -1.984
local terms energy: -301.065045
where:
bonds (distance) C4'-P energy: -62.944
bonds (distance) P-C4' energy: -58.347
flat angles C4'-P-C4' energy: -63.250
flat angles P-C4'-P energy: -38.230
tors. eta vs tors. theta energy: -78.294
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -952.731513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.731513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.976516 (E_RNA)
where:
Base-Base interactions energy: -663.835
where: short stacking energy: -297.670
Base-Backbone interact. energy: -2.569
local terms energy: -288.572041
where:
bonds (distance) C4'-P energy: -54.442
bonds (distance) P-C4' energy: -66.467
flat angles C4'-P-C4' energy: -67.028
flat angles P-C4'-P energy: -32.622
tors. eta vs tors. theta energy: -68.014
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -884.540856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.540856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.136340 (E_RNA)
where:
Base-Base interactions energy: -605.148
where: short stacking energy: -267.054
Base-Backbone interact. energy: -1.030
local terms energy: -278.958603
where:
bonds (distance) C4'-P energy: -68.082
bonds (distance) P-C4' energy: -47.031
flat angles C4'-P-C4' energy: -61.880
flat angles P-C4'-P energy: -34.252
tors. eta vs tors. theta energy: -67.714
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -811.996545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.996545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.639135 (E_RNA)
where:
Base-Base interactions energy: -557.847
where: short stacking energy: -242.854
Base-Backbone interact. energy: -1.453
local terms energy: -253.339199
where:
bonds (distance) C4'-P energy: -31.398
bonds (distance) P-C4' energy: -54.113
flat angles C4'-P-C4' energy: -64.053
flat angles P-C4'-P energy: -44.341
tors. eta vs tors. theta energy: -59.435
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -750.900729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.900729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.247454 (E_RNA)
where:
Base-Base interactions energy: -508.163
where: short stacking energy: -220.093
Base-Backbone interact. energy: -0.408
local terms energy: -242.676076
where:
bonds (distance) C4'-P energy: -49.583
bonds (distance) P-C4' energy: -53.562
flat angles C4'-P-C4' energy: -60.809
flat angles P-C4'-P energy: -34.906
tors. eta vs tors. theta energy: -43.815
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -738.657533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.657533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.036458 (E_RNA)
where:
Base-Base interactions energy: -504.032
where: short stacking energy: -234.096
Base-Backbone interact. energy: 1.304
local terms energy: -236.308532
where:
bonds (distance) C4'-P energy: -51.959
bonds (distance) P-C4' energy: -54.800
flat angles C4'-P-C4' energy: -58.231
flat angles P-C4'-P energy: -32.415
tors. eta vs tors. theta energy: -38.904
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -685.926859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.926859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.214866 (E_RNA)
where:
Base-Base interactions energy: -463.427
where: short stacking energy: -195.520
Base-Backbone interact. energy: -0.885
local terms energy: -221.903419
where:
bonds (distance) C4'-P energy: -51.467
bonds (distance) P-C4' energy: -47.548
flat angles C4'-P-C4' energy: -53.134
flat angles P-C4'-P energy: -31.165
tors. eta vs tors. theta energy: -38.590
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -669.980500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.980500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.980224 (E_RNA)
where:
Base-Base interactions energy: -446.271
where: short stacking energy: -180.120
Base-Backbone interact. energy: 2.719
local terms energy: -227.427824
where:
bonds (distance) C4'-P energy: -53.647
bonds (distance) P-C4' energy: -56.813
flat angles C4'-P-C4' energy: -52.450
flat angles P-C4'-P energy: -29.478
tors. eta vs tors. theta energy: -35.041
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1084.418027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.418027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.675170 (E_RNA)
where:
Base-Base interactions energy: -739.995
where: short stacking energy: -316.816
Base-Backbone interact. energy: -1.794
local terms energy: -342.886471
where:
bonds (distance) C4'-P energy: -67.551
bonds (distance) P-C4' energy: -69.738
flat angles C4'-P-C4' energy: -68.548
flat angles P-C4'-P energy: -54.056
tors. eta vs tors. theta energy: -82.993
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1025.558566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.558566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.465055 (E_RNA)
where:
Base-Base interactions energy: -713.062
where: short stacking energy: -301.772
Base-Backbone interact. energy: 0.201
local terms energy: -316.603749
where:
bonds (distance) C4'-P energy: -55.106
bonds (distance) P-C4' energy: -70.992
flat angles C4'-P-C4' energy: -69.805
flat angles P-C4'-P energy: -41.445
tors. eta vs tors. theta energy: -79.255
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: 3, replica: 5
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1002.472195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.472195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.878942 (E_RNA)
where:
Base-Base interactions energy: -693.015
where: short stacking energy: -294.358
Base-Backbone interact. energy: -0.580
local terms energy: -309.284149
where:
bonds (distance) C4'-P energy: -57.024
bonds (distance) P-C4' energy: -69.266
flat angles C4'-P-C4' energy: -58.779
flat angles P-C4'-P energy: -48.041
tors. eta vs tors. theta energy: -76.174
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -979.426144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.426144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.964152 (E_RNA)
where:
Base-Base interactions energy: -686.421
where: short stacking energy: -283.002
Base-Backbone interact. energy: -1.794
local terms energy: -291.749221
where:
bonds (distance) C4'-P energy: -58.208
bonds (distance) P-C4' energy: -57.635
flat angles C4'-P-C4' energy: -68.863
flat angles P-C4'-P energy: -40.970
tors. eta vs tors. theta energy: -66.073
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -873.267419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.267419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.505911 (E_RNA)
where:
Base-Base interactions energy: -608.339
where: short stacking energy: -259.377
Base-Backbone interact. energy: 1.192
local terms energy: -268.359673
where:
bonds (distance) C4'-P energy: -51.836
bonds (distance) P-C4' energy: -62.163
flat angles C4'-P-C4' energy: -58.475
flat angles P-C4'-P energy: -32.803
tors. eta vs tors. theta energy: -63.083
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -782.080104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.080104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.228754 (E_RNA)
where:
Base-Base interactions energy: -513.495
where: short stacking energy: -214.812
Base-Backbone interact. energy: -2.607
local terms energy: -267.126470
where:
bonds (distance) C4'-P energy: -55.720
bonds (distance) P-C4' energy: -56.864
flat angles C4'-P-C4' energy: -67.560
flat angles P-C4'-P energy: -39.784
tors. eta vs tors. theta energy: -47.198
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -720.977941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.977941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.108160 (E_RNA)
where:
Base-Base interactions energy: -475.955
where: short stacking energy: -199.422
Base-Backbone interact. energy: -1.589
local terms energy: -243.564106
where:
bonds (distance) C4'-P energy: -53.487
bonds (distance) P-C4' energy: -61.905
flat angles C4'-P-C4' energy: -51.299
flat angles P-C4'-P energy: -32.018
tors. eta vs tors. theta energy: -44.855
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -757.466150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.466150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.068510 (E_RNA)
where:
Base-Base interactions energy: -508.959
where: short stacking energy: -207.083
Base-Backbone interact. energy: -1.010
local terms energy: -248.099601
where:
bonds (distance) C4'-P energy: -56.766
bonds (distance) P-C4' energy: -64.596
flat angles C4'-P-C4' energy: -50.177
flat angles P-C4'-P energy: -33.787
tors. eta vs tors. theta energy: -42.774
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -709.291880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.291880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.313406 (E_RNA)
where:
Base-Base interactions energy: -454.237
where: short stacking energy: -205.883
Base-Backbone interact. energy: -1.677
local terms energy: -254.399703
where:
bonds (distance) C4'-P energy: -59.076
bonds (distance) P-C4' energy: -64.215
flat angles C4'-P-C4' energy: -48.404
flat angles P-C4'-P energy: -37.125
tors. eta vs tors. theta energy: -45.579
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -696.389181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.389181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.008350 (E_RNA)
where:
Base-Base interactions energy: -448.166
where: short stacking energy: -187.700
Base-Backbone interact. energy: 5.384
local terms energy: -254.226526
where:
bonds (distance) C4'-P energy: -49.609
bonds (distance) P-C4' energy: -65.561
flat angles C4'-P-C4' energy: -61.857
flat angles P-C4'-P energy: -39.781
tors. eta vs tors. theta energy: -37.418
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1067.754404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.754404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.970066 (E_RNA)
where:
Base-Base interactions energy: -735.664
where: short stacking energy: -326.049
Base-Backbone interact. energy: -0.298
local terms energy: -332.007273
where:
bonds (distance) C4'-P energy: -63.887
bonds (distance) P-C4' energy: -67.646
flat angles C4'-P-C4' energy: -67.591
flat angles P-C4'-P energy: -44.800
tors. eta vs tors. theta energy: -88.083
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -1049.722413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.722413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.112394 (E_RNA)
where:
Base-Base interactions energy: -745.263
where: short stacking energy: -310.546
Base-Backbone interact. energy: -0.592
local terms energy: -306.257633
where:
bonds (distance) C4'-P energy: -52.036
bonds (distance) P-C4' energy: -64.969
flat angles C4'-P-C4' energy: -66.969
flat angles P-C4'-P energy: -49.856
tors. eta vs tors. theta energy: -72.428
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -999.865642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.865642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.081104 (E_RNA)
where:
Base-Base interactions energy: -684.707
where: short stacking energy: -290.697
Base-Backbone interact. energy: -1.500
local terms energy: -313.874410
where:
bonds (distance) C4'-P energy: -66.425
bonds (distance) P-C4' energy: -63.320
flat angles C4'-P-C4' energy: -68.734
flat angles P-C4'-P energy: -40.289
tors. eta vs tors. theta energy: -75.106
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -966.899451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.899451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.505185 (E_RNA)
where:
Base-Base interactions energy: -676.698
where: short stacking energy: -290.441
Base-Backbone interact. energy: -1.337
local terms energy: -289.470835
where:
bonds (distance) C4'-P energy: -56.967
bonds (distance) P-C4' energy: -62.467
flat angles C4'-P-C4' energy: -59.820
flat angles P-C4'-P energy: -40.165
tors. eta vs tors. theta energy: -70.052
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -879.036223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.036223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.568677 (E_RNA)
where:
Base-Base interactions energy: -599.874
where: short stacking energy: -250.382
Base-Backbone interact. energy: 1.331
local terms energy: -281.025432
where:
bonds (distance) C4'-P energy: -61.489
bonds (distance) P-C4' energy: -66.136
flat angles C4'-P-C4' energy: -56.062
flat angles P-C4'-P energy: -32.414
tors. eta vs tors. theta energy: -64.924
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -778.619098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.619098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.824053 (E_RNA)
where:
Base-Base interactions energy: -525.668
where: short stacking energy: -238.322
Base-Backbone interact. energy: 0.886
local terms energy: -257.041596
where:
bonds (distance) C4'-P energy: -59.615
bonds (distance) P-C4' energy: -53.427
flat angles C4'-P-C4' energy: -58.131
flat angles P-C4'-P energy: -35.354
tors. eta vs tors. theta energy: -50.515
Dist. restrs. and SS energy: 3.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -761.118770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.118770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.807061 (E_RNA)
where:
Base-Base interactions energy: -513.781
where: short stacking energy: -223.943
Base-Backbone interact. energy: 0.243
local terms energy: -248.268448
where:
bonds (distance) C4'-P energy: -60.663
bonds (distance) P-C4' energy: -55.183
flat angles C4'-P-C4' energy: -58.917
flat angles P-C4'-P energy: -39.331
tors. eta vs tors. theta energy: -34.173
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -762.315692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.315692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.841463 (E_RNA)
where:
Base-Base interactions energy: -535.101
where: short stacking energy: -218.738
Base-Backbone interact. energy: 1.964
local terms energy: -229.704226
where:
bonds (distance) C4'-P energy: -48.138
bonds (distance) P-C4' energy: -51.410
flat angles C4'-P-C4' energy: -55.392
flat angles P-C4'-P energy: -32.858
tors. eta vs tors. theta energy: -41.905
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -702.712220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.712220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.184035 (E_RNA)
where:
Base-Base interactions energy: -470.387
where: short stacking energy: -188.992
Base-Backbone interact. energy: -1.478
local terms energy: -234.319282
where:
bonds (distance) C4'-P energy: -54.730
bonds (distance) P-C4' energy: -61.586
flat angles C4'-P-C4' energy: -55.879
flat angles P-C4'-P energy: -27.297
tors. eta vs tors. theta energy: -34.827
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: 10, replica: 8
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -652.943590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.943590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.723185 (E_RNA)
where:
Base-Base interactions energy: -438.011
where: short stacking energy: -188.507
Base-Backbone interact. energy: -1.833
local terms energy: -213.878424
where:
bonds (distance) C4'-P energy: -50.049
bonds (distance) P-C4' energy: -38.759
flat angles C4'-P-C4' energy: -46.163
flat angles P-C4'-P energy: -39.460
tors. eta vs tors. theta energy: -39.448
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1076.062411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.062411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.020860 (E_RNA)
where:
Base-Base interactions energy: -754.946
where: short stacking energy: -323.899
Base-Backbone interact. energy: 6.698
local terms energy: -330.773626
where:
bonds (distance) C4'-P energy: -67.882
bonds (distance) P-C4' energy: -61.231
flat angles C4'-P-C4' energy: -70.797
flat angles P-C4'-P energy: -47.487
tors. eta vs tors. theta energy: -83.378
Dist. restrs. and SS energy: 2.958 (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: 9
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -1032.003693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.003693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.448548 (E_RNA)
where:
Base-Base interactions energy: -725.963
where: short stacking energy: -300.423
Base-Backbone interact. energy: -0.191
local terms energy: -309.294587
where:
bonds (distance) C4'-P energy: -62.692
bonds (distance) P-C4' energy: -56.377
flat angles C4'-P-C4' energy: -71.747
flat angles P-C4'-P energy: -46.000
tors. eta vs tors. theta energy: -72.479
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: 3, replica: 5
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -981.973391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.973391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.267810 (E_RNA)
where:
Base-Base interactions energy: -701.638
where: short stacking energy: -297.486
Base-Backbone interact. energy: -2.298
local terms energy: -278.331459
where:
bonds (distance) C4'-P energy: -65.045
bonds (distance) P-C4' energy: -51.172
flat angles C4'-P-C4' energy: -57.857
flat angles P-C4'-P energy: -31.244
tors. eta vs tors. theta energy: -73.014
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -983.199475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.199475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.386083 (E_RNA)
where:
Base-Base interactions energy: -662.571
where: short stacking energy: -287.374
Base-Backbone interact. energy: -2.235
local terms energy: -318.579647
where:
bonds (distance) C4'-P energy: -66.299
bonds (distance) P-C4' energy: -68.569
flat angles C4'-P-C4' energy: -69.782
flat angles P-C4'-P energy: -36.659
tors. eta vs tors. theta energy: -77.270
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -884.092644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.092644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.726171 (E_RNA)
where:
Base-Base interactions energy: -614.338
where: short stacking energy: -255.791
Base-Backbone interact. energy: -1.880
local terms energy: -268.508314
where:
bonds (distance) C4'-P energy: -55.217
bonds (distance) P-C4' energy: -57.890
flat angles C4'-P-C4' energy: -58.555
flat angles P-C4'-P energy: -33.099
tors. eta vs tors. theta energy: -63.747
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -782.530850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.530850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.089784 (E_RNA)
where:
Base-Base interactions energy: -533.382
where: short stacking energy: -230.339
Base-Backbone interact. energy: -0.893
local terms energy: -250.813879
where:
bonds (distance) C4'-P energy: -46.790
bonds (distance) P-C4' energy: -55.661
flat angles C4'-P-C4' energy: -63.918
flat angles P-C4'-P energy: -40.014
tors. eta vs tors. theta energy: -44.430
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -814.668757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.668757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.419050 (E_RNA)
where:
Base-Base interactions energy: -540.350
where: short stacking energy: -239.479
Base-Backbone interact. energy: -0.349
local terms energy: -274.719640
where:
bonds (distance) C4'-P energy: -54.568
bonds (distance) P-C4' energy: -65.782
flat angles C4'-P-C4' energy: -68.539
flat angles P-C4'-P energy: -33.075
tors. eta vs tors. theta energy: -52.755
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -715.729209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.729209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.047089 (E_RNA)
where:
Base-Base interactions energy: -482.775
where: short stacking energy: -201.526
Base-Backbone interact. energy: -0.842
local terms energy: -232.429398
where:
bonds (distance) C4'-P energy: -44.667
bonds (distance) P-C4' energy: -64.303
flat angles C4'-P-C4' energy: -49.726
flat angles P-C4'-P energy: -39.735
tors. eta vs tors. theta energy: -33.998
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -667.582225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.582225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.182084 (E_RNA)
where:
Base-Base interactions energy: -453.567
where: short stacking energy: -198.937
Base-Backbone interact. energy: 2.011
local terms energy: -216.626452
where:
bonds (distance) C4'-P energy: -43.996
bonds (distance) P-C4' energy: -51.415
flat angles C4'-P-C4' energy: -45.750
flat angles P-C4'-P energy: -43.029
tors. eta vs tors. theta energy: -32.437
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -692.698310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.698310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.325240 (E_RNA)
where:
Base-Base interactions energy: -469.525
where: short stacking energy: -196.385
Base-Backbone interact. energy: 1.041
local terms energy: -224.841287
where:
bonds (distance) C4'-P energy: -46.062
bonds (distance) P-C4' energy: -55.561
flat angles C4'-P-C4' energy: -56.897
flat angles P-C4'-P energy: -30.972
tors. eta vs tors. theta energy: -35.349
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1062.671746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.671746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.575378 (E_RNA)
where:
Base-Base interactions energy: -747.010
where: short stacking energy: -294.496
Base-Backbone interact. energy: 2.976
local terms energy: -321.540796
where:
bonds (distance) C4'-P energy: -61.487
bonds (distance) P-C4' energy: -69.366
flat angles C4'-P-C4' energy: -64.538
flat angles P-C4'-P energy: -46.166
tors. eta vs tors. theta energy: -79.983
Dist. restrs. and SS energy: 2.904 (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: 9
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -1055.886961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.886961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.610850 (E_RNA)
where:
Base-Base interactions energy: -736.988
where: short stacking energy: -316.160
Base-Backbone interact. energy: -0.840
local terms energy: -320.782928
where:
bonds (distance) C4'-P energy: -66.678
bonds (distance) P-C4' energy: -60.602
flat angles C4'-P-C4' energy: -68.850
flat angles P-C4'-P energy: -46.797
tors. eta vs tors. theta energy: -77.857
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: 3, replica: 5
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -980.993424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.993424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.472474 (E_RNA)
where:
Base-Base interactions energy: -697.498
where: short stacking energy: -288.773
Base-Backbone interact. energy: -0.996
local terms energy: -282.978057
where:
bonds (distance) C4'-P energy: -51.739
bonds (distance) P-C4' energy: -61.102
flat angles C4'-P-C4' energy: -70.799
flat angles P-C4'-P energy: -36.916
tors. eta vs tors. theta energy: -62.422
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -977.499227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.499227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.689689 (E_RNA)
where:
Base-Base interactions energy: -689.487
where: short stacking energy: -281.726
Base-Backbone interact. energy: -2.154
local terms energy: -286.048603
where:
bonds (distance) C4'-P energy: -51.545
bonds (distance) P-C4' energy: -60.995
flat angles C4'-P-C4' energy: -60.921
flat angles P-C4'-P energy: -45.302
tors. eta vs tors. theta energy: -67.286
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -884.054996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.054996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.468531 (E_RNA)
where:
Base-Base interactions energy: -599.336
where: short stacking energy: -234.014
Base-Backbone interact. energy: 1.165
local terms energy: -286.298025
where:
bonds (distance) C4'-P energy: -65.974
bonds (distance) P-C4' energy: -55.911
flat angles C4'-P-C4' energy: -64.702
flat angles P-C4'-P energy: -36.443
tors. eta vs tors. theta energy: -63.269
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -792.581247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.581247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.377887 (E_RNA)
where:
Base-Base interactions energy: -525.776
where: short stacking energy: -243.344
Base-Backbone interact. energy: 0.693
local terms energy: -268.294846
where:
bonds (distance) C4'-P energy: -63.308
bonds (distance) P-C4' energy: -55.650
flat angles C4'-P-C4' energy: -58.846
flat angles P-C4'-P energy: -39.235
tors. eta vs tors. theta energy: -51.257
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -774.303436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.303436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.915518 (E_RNA)
where:
Base-Base interactions energy: -507.733
where: short stacking energy: -220.717
Base-Backbone interact. energy: -3.024
local terms energy: -264.157622
where:
bonds (distance) C4'-P energy: -59.567
bonds (distance) P-C4' energy: -54.735
flat angles C4'-P-C4' energy: -55.303
flat angles P-C4'-P energy: -42.289
tors. eta vs tors. theta energy: -52.263
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -706.585461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.585461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.250768 (E_RNA)
where:
Base-Base interactions energy: -472.219
where: short stacking energy: -209.711
Base-Backbone interact. energy: -0.915
local terms energy: -234.116813
where:
bonds (distance) C4'-P energy: -53.190
bonds (distance) P-C4' energy: -54.947
flat angles C4'-P-C4' energy: -58.406
flat angles P-C4'-P energy: -20.282
tors. eta vs tors. theta energy: -47.292
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -699.752674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.752674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.316315 (E_RNA)
where:
Base-Base interactions energy: -470.618
where: short stacking energy: -194.734
Base-Backbone interact. energy: -0.136
local terms energy: -229.562692
where:
bonds (distance) C4'-P energy: -60.423
bonds (distance) P-C4' energy: -59.009
flat angles C4'-P-C4' energy: -49.706
flat angles P-C4'-P energy: -24.155
tors. eta vs tors. theta energy: -36.270
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -666.039350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.039350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.580807 (E_RNA)
where:
Base-Base interactions energy: -435.132
where: short stacking energy: -178.007
Base-Backbone interact. energy: -0.903
local terms energy: -230.545955
where:
bonds (distance) C4'-P energy: -54.846
bonds (distance) P-C4' energy: -63.603
flat angles C4'-P-C4' energy: -47.908
flat angles P-C4'-P energy: -29.855
tors. eta vs tors. theta energy: -34.333
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1080.421398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.421398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.120003 (E_RNA)
where:
Base-Base interactions energy: -757.263
where: short stacking energy: -312.984
Base-Backbone interact. energy: -0.165
local terms energy: -325.692565
where:
bonds (distance) C4'-P energy: -62.745
bonds (distance) P-C4' energy: -56.569
flat angles C4'-P-C4' energy: -72.193
flat angles P-C4'-P energy: -47.872
tors. eta vs tors. theta energy: -86.314
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1041.904095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.904095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.398061 (E_RNA)
where:
Base-Base interactions energy: -737.528
where: short stacking energy: -299.789
Base-Backbone interact. energy: -1.847
local terms energy: -306.023351
where:
bonds (distance) C4'-P energy: -56.095
bonds (distance) P-C4' energy: -63.102
flat angles C4'-P-C4' energy: -68.582
flat angles P-C4'-P energy: -38.495
tors. eta vs tors. theta energy: -79.749
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: 3, replica: 5
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -1005.841398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.841398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.049232 (E_RNA)
where:
Base-Base interactions energy: -693.232
where: short stacking energy: -286.661
Base-Backbone interact. energy: -0.242
local terms energy: -312.575215
where:
bonds (distance) C4'-P energy: -59.913
bonds (distance) P-C4' energy: -57.306
flat angles C4'-P-C4' energy: -70.733
flat angles P-C4'-P energy: -57.505
tors. eta vs tors. theta energy: -67.118
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -990.551256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.551256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.113872 (E_RNA)
where:
Base-Base interactions energy: -681.561
where: short stacking energy: -290.333
Base-Backbone interact. energy: 1.385
local terms energy: -310.937448
where:
bonds (distance) C4'-P energy: -50.719
bonds (distance) P-C4' energy: -66.360
flat angles C4'-P-C4' energy: -70.305
flat angles P-C4'-P energy: -42.303
tors. eta vs tors. theta energy: -81.250
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -880.168696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.168696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.520026 (E_RNA)
where:
Base-Base interactions energy: -587.913
where: short stacking energy: -246.762
Base-Backbone interact. energy: -1.116
local terms energy: -291.491542
where:
bonds (distance) C4'-P energy: -67.185
bonds (distance) P-C4' energy: -64.760
flat angles C4'-P-C4' energy: -60.902
flat angles P-C4'-P energy: -30.309
tors. eta vs tors. theta energy: -68.336
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -810.535686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.535686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.340513 (E_RNA)
where:
Base-Base interactions energy: -531.653
where: short stacking energy: -248.506
Base-Backbone interact. energy: -0.263
local terms energy: -279.424505
where:
bonds (distance) C4'-P energy: -53.903
bonds (distance) P-C4' energy: -60.480
flat angles C4'-P-C4' energy: -71.372
flat angles P-C4'-P energy: -39.281
tors. eta vs tors. theta energy: -54.388
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -757.878071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.878071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.549676 (E_RNA)
where:
Base-Base interactions energy: -514.080
where: short stacking energy: -228.680
Base-Backbone interact. energy: 3.474
local terms energy: -247.942922
where:
bonds (distance) C4'-P energy: -49.483
bonds (distance) P-C4' energy: -51.785
flat angles C4'-P-C4' energy: -63.916
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -58.142
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -729.288901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.288901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.770618 (E_RNA)
where:
Base-Base interactions energy: -499.895
where: short stacking energy: -232.094
Base-Backbone interact. energy: -0.074
local terms energy: -229.802034
where:
bonds (distance) C4'-P energy: -46.229
bonds (distance) P-C4' energy: -44.910
flat angles C4'-P-C4' energy: -55.317
flat angles P-C4'-P energy: -31.786
tors. eta vs tors. theta energy: -51.560
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -685.052715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.052715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.565559 (E_RNA)
where:
Base-Base interactions energy: -457.536
where: short stacking energy: -208.670
Base-Backbone interact. energy: 0.370
local terms energy: -229.399676
where:
bonds (distance) C4'-P energy: -52.509
bonds (distance) P-C4' energy: -65.575
flat angles C4'-P-C4' energy: -42.565
flat angles P-C4'-P energy: -27.676
tors. eta vs tors. theta energy: -41.075
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -651.808218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.808218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.855597 (E_RNA)
where:
Base-Base interactions energy: -434.486
where: short stacking energy: -197.193
Base-Backbone interact. energy: -1.578
local terms energy: -217.791620
where:
bonds (distance) C4'-P energy: -53.870
bonds (distance) P-C4' energy: -47.990
flat angles C4'-P-C4' energy: -47.678
flat angles P-C4'-P energy: -33.575
tors. eta vs tors. theta energy: -34.677
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1097.111614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.111614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.400959 (E_RNA)
where:
Base-Base interactions energy: -769.150
where: short stacking energy: -309.834
Base-Backbone interact. energy: -2.586
local terms energy: -327.665252
where:
bonds (distance) C4'-P energy: -65.185
bonds (distance) P-C4' energy: -65.424
flat angles C4'-P-C4' energy: -62.224
flat angles P-C4'-P energy: -51.923
tors. eta vs tors. theta energy: -82.908
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1063.588503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.588503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.642269 (E_RNA)
where:
Base-Base interactions energy: -747.920
where: short stacking energy: -311.366
Base-Backbone interact. energy: -0.830
local terms energy: -317.892453
where:
bonds (distance) C4'-P energy: -69.284
bonds (distance) P-C4' energy: -67.259
flat angles C4'-P-C4' energy: -70.319
flat angles P-C4'-P energy: -29.323
tors. eta vs tors. theta energy: -81.708
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: 3, replica: 5
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -1010.707633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.707633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.150202 (E_RNA)
where:
Base-Base interactions energy: -700.893
where: short stacking energy: -287.063
Base-Backbone interact. energy: -0.698
local terms energy: -309.559970
where:
bonds (distance) C4'-P energy: -64.076
bonds (distance) P-C4' energy: -72.965
flat angles C4'-P-C4' energy: -68.699
flat angles P-C4'-P energy: -32.765
tors. eta vs tors. theta energy: -71.055
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -967.772909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.772909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.440216 (E_RNA)
where:
Base-Base interactions energy: -685.187
where: short stacking energy: -288.071
Base-Backbone interact. energy: -1.909
local terms energy: -281.344707
where:
bonds (distance) C4'-P energy: -54.038
bonds (distance) P-C4' energy: -62.535
flat angles C4'-P-C4' energy: -57.687
flat angles P-C4'-P energy: -42.537
tors. eta vs tors. theta energy: -64.548
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -894.270661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.270661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.683057 (E_RNA)
where:
Base-Base interactions energy: -612.102
where: short stacking energy: -267.074
Base-Backbone interact. energy: -1.260
local terms energy: -281.320981
where:
bonds (distance) C4'-P energy: -57.981
bonds (distance) P-C4' energy: -59.223
flat angles C4'-P-C4' energy: -62.377
flat angles P-C4'-P energy: -35.945
tors. eta vs tors. theta energy: -65.795
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -783.476608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.476608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.901400 (E_RNA)
where:
Base-Base interactions energy: -521.166
where: short stacking energy: -235.420
Base-Backbone interact. energy: 0.112
local terms energy: -262.846957
where:
bonds (distance) C4'-P energy: -60.198
bonds (distance) P-C4' energy: -60.991
flat angles C4'-P-C4' energy: -60.703
flat angles P-C4'-P energy: -31.208
tors. eta vs tors. theta energy: -49.748
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -786.698528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.698528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.758551 (E_RNA)
where:
Base-Base interactions energy: -515.381
where: short stacking energy: -233.394
Base-Backbone interact. energy: -0.672
local terms energy: -271.705509
where:
bonds (distance) C4'-P energy: -61.823
bonds (distance) P-C4' energy: -47.617
flat angles C4'-P-C4' energy: -68.630
flat angles P-C4'-P energy: -41.709
tors. eta vs tors. theta energy: -51.927
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -751.558083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.558083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.847561 (E_RNA)
where:
Base-Base interactions energy: -484.816
where: short stacking energy: -211.295
Base-Backbone interact. energy: 3.229
local terms energy: -271.261279
where:
bonds (distance) C4'-P energy: -65.211
bonds (distance) P-C4' energy: -64.727
flat angles C4'-P-C4' energy: -58.086
flat angles P-C4'-P energy: -42.452
tors. eta vs tors. theta energy: -40.786
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -736.187308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.187308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.103700 (E_RNA)
where:
Base-Base interactions energy: -526.289
where: short stacking energy: -217.824
Base-Backbone interact. energy: 0.024
local terms energy: -210.839572
where:
bonds (distance) C4'-P energy: -33.037
bonds (distance) P-C4' energy: -49.812
flat angles C4'-P-C4' energy: -50.795
flat angles P-C4'-P energy: -37.277
tors. eta vs tors. theta energy: -39.919
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -676.016108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.016108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.800769 (E_RNA)
where:
Base-Base interactions energy: -460.858
where: short stacking energy: -188.401
Base-Backbone interact. energy: 2.798
local terms energy: -218.740578
where:
bonds (distance) C4'-P energy: -58.472
bonds (distance) P-C4' energy: -45.089
flat angles C4'-P-C4' energy: -59.736
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -35.957
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1095.049563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.049563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.176152 (E_RNA)
where:
Base-Base interactions energy: -777.301
where: short stacking energy: -315.673
Base-Backbone interact. energy: 0.123
local terms energy: -320.998602
where:
bonds (distance) C4'-P energy: -59.354
bonds (distance) P-C4' energy: -64.802
flat angles C4'-P-C4' energy: -73.369
flat angles P-C4'-P energy: -40.870
tors. eta vs tors. theta energy: -82.604
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: 9
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -1062.862724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.862724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.423276 (E_RNA)
where:
Base-Base interactions energy: -738.941
where: short stacking energy: -302.448
Base-Backbone interact. energy: 0.705
local terms energy: -327.187652
where:
bonds (distance) C4'-P energy: -70.686
bonds (distance) P-C4' energy: -66.028
flat angles C4'-P-C4' energy: -68.487
flat angles P-C4'-P energy: -46.819
tors. eta vs tors. theta energy: -75.168
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -984.275892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.275892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.511134 (E_RNA)
where:
Base-Base interactions energy: -680.326
where: short stacking energy: -288.925
Base-Backbone interact. energy: -0.393
local terms energy: -303.792251
where:
bonds (distance) C4'-P energy: -56.517
bonds (distance) P-C4' energy: -62.081
flat angles C4'-P-C4' energy: -66.957
flat angles P-C4'-P energy: -45.898
tors. eta vs tors. theta energy: -72.339
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -972.168921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.168921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.449231 (E_RNA)
where:
Base-Base interactions energy: -678.185
where: short stacking energy: -267.194
Base-Backbone interact. energy: -1.378
local terms energy: -294.886899
where:
bonds (distance) C4'-P energy: -57.570
bonds (distance) P-C4' energy: -67.837
flat angles C4'-P-C4' energy: -59.993
flat angles P-C4'-P energy: -34.449
tors. eta vs tors. theta energy: -75.038
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -887.371389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.371389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.860478 (E_RNA)
where:
Base-Base interactions energy: -596.867
where: short stacking energy: -274.345
Base-Backbone interact. energy: -1.356
local terms energy: -289.637491
where:
bonds (distance) C4'-P energy: -52.531
bonds (distance) P-C4' energy: -59.877
flat angles C4'-P-C4' energy: -72.156
flat angles P-C4'-P energy: -29.207
tors. eta vs tors. theta energy: -75.866
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -799.230442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.230442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.478018 (E_RNA)
where:
Base-Base interactions energy: -546.426
where: short stacking energy: -233.066
Base-Backbone interact. energy: -2.526
local terms energy: -250.525993
where:
bonds (distance) C4'-P energy: -49.846
bonds (distance) P-C4' energy: -49.302
flat angles C4'-P-C4' energy: -55.733
flat angles P-C4'-P energy: -40.099
tors. eta vs tors. theta energy: -55.546
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -793.807452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.807452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.085856 (E_RNA)
where:
Base-Base interactions energy: -545.490
where: short stacking energy: -241.686
Base-Backbone interact. energy: -0.965
local terms energy: -247.631146
where:
bonds (distance) C4'-P energy: -34.462
bonds (distance) P-C4' energy: -60.511
flat angles C4'-P-C4' energy: -57.950
flat angles P-C4'-P energy: -38.296
tors. eta vs tors. theta energy: -56.412
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -758.740194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.740194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.171059 (E_RNA)
where:
Base-Base interactions energy: -513.050
where: short stacking energy: -217.507
Base-Backbone interact. energy: 2.610
local terms energy: -248.731166
where:
bonds (distance) C4'-P energy: -54.982
bonds (distance) P-C4' energy: -53.325
flat angles C4'-P-C4' energy: -60.166
flat angles P-C4'-P energy: -27.496
tors. eta vs tors. theta energy: -52.762
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -677.114518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.114518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.923538 (E_RNA)
where:
Base-Base interactions energy: -448.715
where: short stacking energy: -197.073
Base-Backbone interact. energy: 0.839
local terms energy: -230.048362
where:
bonds (distance) C4'-P energy: -55.817
bonds (distance) P-C4' energy: -56.403
flat angles C4'-P-C4' energy: -42.668
flat angles P-C4'-P energy: -33.379
tors. eta vs tors. theta energy: -41.781
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -660.834775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.834775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.047604 (E_RNA)
where:
Base-Base interactions energy: -435.971
where: short stacking energy: -193.117
Base-Backbone interact. energy: -1.014
local terms energy: -225.062617
where:
bonds (distance) C4'-P energy: -54.325
bonds (distance) P-C4' energy: -51.220
flat angles C4'-P-C4' energy: -45.242
flat angles P-C4'-P energy: -32.163
tors. eta vs tors. theta energy: -42.112
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1081.132319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.132319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.264791 (E_RNA)
where:
Base-Base interactions energy: -754.621
where: short stacking energy: -314.830
Base-Backbone interact. energy: -0.999
local terms energy: -327.645042
where:
bonds (distance) C4'-P energy: -54.020
bonds (distance) P-C4' energy: -66.716
flat angles C4'-P-C4' energy: -72.783
flat angles P-C4'-P energy: -45.793
tors. eta vs tors. theta energy: -88.333
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1041.400117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.400117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.552282 (E_RNA)
where:
Base-Base interactions energy: -726.318
where: short stacking energy: -284.713
Base-Backbone interact. energy: -3.198
local terms energy: -314.036138
where:
bonds (distance) C4'-P energy: -61.453
bonds (distance) P-C4' energy: -61.205
flat angles C4'-P-C4' energy: -74.495
flat angles P-C4'-P energy: -51.781
tors. eta vs tors. theta energy: -65.103
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -986.084220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.084220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.545631 (E_RNA)
where:
Base-Base interactions energy: -695.832
where: short stacking energy: -283.886
Base-Backbone interact. energy: -0.153
local terms energy: -290.561139
where:
bonds (distance) C4'-P energy: -64.558
bonds (distance) P-C4' energy: -66.181
flat angles C4'-P-C4' energy: -62.945
flat angles P-C4'-P energy: -32.420
tors. eta vs tors. theta energy: -64.458
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -960.781761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.781761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.958003 (E_RNA)
where:
Base-Base interactions energy: -680.956
where: short stacking energy: -279.578
Base-Backbone interact. energy: -0.899
local terms energy: -281.102700
where:
bonds (distance) C4'-P energy: -55.491
bonds (distance) P-C4' energy: -46.089
flat angles C4'-P-C4' energy: -76.622
flat angles P-C4'-P energy: -36.372
tors. eta vs tors. theta energy: -66.529
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -868.159254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.159254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.387801 (E_RNA)
where:
Base-Base interactions energy: -589.651
where: short stacking energy: -261.921
Base-Backbone interact. energy: 0.220
local terms energy: -278.956969
where:
bonds (distance) C4'-P energy: -55.180
bonds (distance) P-C4' energy: -57.492
flat angles C4'-P-C4' energy: -55.576
flat angles P-C4'-P energy: -32.128
tors. eta vs tors. theta energy: -78.581
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -815.833578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.833578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.142291 (E_RNA)
where:
Base-Base interactions energy: -530.694
where: short stacking energy: -243.196
Base-Backbone interact. energy: -1.786
local terms energy: -284.662905
where:
bonds (distance) C4'-P energy: -55.228
bonds (distance) P-C4' energy: -62.160
flat angles C4'-P-C4' energy: -68.843
flat angles P-C4'-P energy: -42.838
tors. eta vs tors. theta energy: -55.593
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -789.844587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.844587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.717706 (E_RNA)
where:
Base-Base interactions energy: -546.747
where: short stacking energy: -238.511
Base-Backbone interact. energy: 2.397
local terms energy: -246.367600
where:
bonds (distance) C4'-P energy: -44.203
bonds (distance) P-C4' energy: -54.397
flat angles C4'-P-C4' energy: -62.690
flat angles P-C4'-P energy: -33.354
tors. eta vs tors. theta energy: -51.724
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -735.751868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.751868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.531445 (E_RNA)
where:
Base-Base interactions energy: -501.306
where: short stacking energy: -207.775
Base-Backbone interact. energy: 0.784
local terms energy: -236.009111
where:
bonds (distance) C4'-P energy: -43.943
bonds (distance) P-C4' energy: -56.933
flat angles C4'-P-C4' energy: -51.705
flat angles P-C4'-P energy: -30.359
tors. eta vs tors. theta energy: -53.069
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -704.320094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.320094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.655518 (E_RNA)
where:
Base-Base interactions energy: -465.502
where: short stacking energy: -210.753
Base-Backbone interact. energy: 4.044
local terms energy: -243.197616
where:
bonds (distance) C4'-P energy: -61.831
bonds (distance) P-C4' energy: -54.800
flat angles C4'-P-C4' energy: -40.235
flat angles P-C4'-P energy: -50.324
tors. eta vs tors. theta energy: -36.007
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -658.758674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.758674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.539545 (E_RNA)
where:
Base-Base interactions energy: -440.912
where: short stacking energy: -179.511
Base-Backbone interact. energy: -1.565
local terms energy: -218.062337
where:
bonds (distance) C4'-P energy: -51.715
bonds (distance) P-C4' energy: -59.878
flat angles C4'-P-C4' energy: -48.662
flat angles P-C4'-P energy: -26.730
tors. eta vs tors. theta energy: -31.076
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1086.213530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.213530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.814863 (E_RNA)
where:
Base-Base interactions energy: -762.481
where: short stacking energy: -319.743
Base-Backbone interact. energy: 0.778
local terms energy: -327.112514
where:
bonds (distance) C4'-P energy: -62.314
bonds (distance) P-C4' energy: -57.953
flat angles C4'-P-C4' energy: -73.063
flat angles P-C4'-P energy: -43.139
tors. eta vs tors. theta energy: -90.645
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: 2, replica: 9
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1048.959849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.959849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.848587 (E_RNA)
where:
Base-Base interactions energy: -739.348
where: short stacking energy: -294.931
Base-Backbone interact. energy: -2.426
local terms energy: -309.074876
where:
bonds (distance) C4'-P energy: -62.313
bonds (distance) P-C4' energy: -60.554
flat angles C4'-P-C4' energy: -72.156
flat angles P-C4'-P energy: -38.590
tors. eta vs tors. theta energy: -75.462
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -983.061057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.061057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.519725 (E_RNA)
where:
Base-Base interactions energy: -684.545
where: short stacking energy: -293.976
Base-Backbone interact. energy: 0.427
local terms energy: -299.401613
where:
bonds (distance) C4'-P energy: -59.848
bonds (distance) P-C4' energy: -63.904
flat angles C4'-P-C4' energy: -67.542
flat angles P-C4'-P energy: -38.345
tors. eta vs tors. theta energy: -69.762
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -975.155082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.155082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.714852 (E_RNA)
where:
Base-Base interactions energy: -694.687
where: short stacking energy: -289.951
Base-Backbone interact. energy: -0.694
local terms energy: -280.334701
where:
bonds (distance) C4'-P energy: -64.680
bonds (distance) P-C4' energy: -52.210
flat angles C4'-P-C4' energy: -48.507
flat angles P-C4'-P energy: -38.391
tors. eta vs tors. theta energy: -76.547
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -865.167794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.167794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.583695 (E_RNA)
where:
Base-Base interactions energy: -572.545
where: short stacking energy: -259.248
Base-Backbone interact. energy: -0.450
local terms energy: -292.588833
where:
bonds (distance) C4'-P energy: -52.549
bonds (distance) P-C4' energy: -67.335
flat angles C4'-P-C4' energy: -63.824
flat angles P-C4'-P energy: -39.218
tors. eta vs tors. theta energy: -69.663
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -834.329779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.329779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.274645 (E_RNA)
where:
Base-Base interactions energy: -590.278
where: short stacking energy: -229.974
Base-Backbone interact. energy: -0.666
local terms energy: -246.330933
where:
bonds (distance) C4'-P energy: -48.545
bonds (distance) P-C4' energy: -44.785
flat angles C4'-P-C4' energy: -63.726
flat angles P-C4'-P energy: -35.696
tors. eta vs tors. theta energy: -53.579
Dist. restrs. and SS energy: 2.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -820.458386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.458386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.092888 (E_RNA)
where:
Base-Base interactions energy: -555.288
where: short stacking energy: -231.269
Base-Backbone interact. energy: -0.462
local terms energy: -265.342636
where:
bonds (distance) C4'-P energy: -61.385
bonds (distance) P-C4' energy: -64.826
flat angles C4'-P-C4' energy: -53.749
flat angles P-C4'-P energy: -34.914
tors. eta vs tors. theta energy: -50.469
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -703.409064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.409064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.771114 (E_RNA)
where:
Base-Base interactions energy: -476.756
where: short stacking energy: -208.079
Base-Backbone interact. energy: 0.317
local terms energy: -227.332067
where:
bonds (distance) C4'-P energy: -46.355
bonds (distance) P-C4' energy: -55.832
flat angles C4'-P-C4' energy: -50.829
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -48.586
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -708.836303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.836303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.332909 (E_RNA)
where:
Base-Base interactions energy: -470.062
where: short stacking energy: -205.353
Base-Backbone interact. energy: 1.815
local terms energy: -241.086500
where:
bonds (distance) C4'-P energy: -56.102
bonds (distance) P-C4' energy: -53.955
flat angles C4'-P-C4' energy: -61.306
flat angles P-C4'-P energy: -37.125
tors. eta vs tors. theta energy: -32.598
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -635.920506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.920506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.603108 (E_RNA)
where:
Base-Base interactions energy: -439.242
where: short stacking energy: -179.361
Base-Backbone interact. energy: 3.438
local terms energy: -200.799154
where:
bonds (distance) C4'-P energy: -37.263
bonds (distance) P-C4' energy: -56.556
flat angles C4'-P-C4' energy: -50.563
flat angles P-C4'-P energy: -35.935
tors. eta vs tors. theta energy: -20.482
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1089.199868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.199868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.488150 (E_RNA)
where:
Base-Base interactions energy: -756.156
where: short stacking energy: -309.610
Base-Backbone interact. energy: -1.008
local terms energy: -335.324722
where:
bonds (distance) C4'-P energy: -65.953
bonds (distance) P-C4' energy: -60.723
flat angles C4'-P-C4' energy: -75.529
flat angles P-C4'-P energy: -44.422
tors. eta vs tors. theta energy: -88.698
Dist. restrs. and SS energy: 3.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -1057.105779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.105779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.242889 (E_RNA)
where:
Base-Base interactions energy: -746.669
where: short stacking energy: -290.844
Base-Backbone interact. energy: 2.281
local terms energy: -314.855429
where:
bonds (distance) C4'-P energy: -62.524
bonds (distance) P-C4' energy: -61.068
flat angles C4'-P-C4' energy: -72.743
flat angles P-C4'-P energy: -39.770
tors. eta vs tors. theta energy: -78.750
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -994.309085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.309085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.703450 (E_RNA)
where:
Base-Base interactions energy: -695.774
where: short stacking energy: -298.177
Base-Backbone interact. energy: -2.047
local terms energy: -296.882498
where:
bonds (distance) C4'-P energy: -53.699
bonds (distance) P-C4' energy: -61.766
flat angles C4'-P-C4' energy: -67.609
flat angles P-C4'-P energy: -42.981
tors. eta vs tors. theta energy: -70.826
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -980.996305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.996305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.454011 (E_RNA)
where:
Base-Base interactions energy: -680.764
where: short stacking energy: -287.906
Base-Backbone interact. energy: 0.650
local terms energy: -301.339837
where:
bonds (distance) C4'-P energy: -59.904
bonds (distance) P-C4' energy: -61.303
flat angles C4'-P-C4' energy: -65.061
flat angles P-C4'-P energy: -40.972
tors. eta vs tors. theta energy: -74.099
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -861.332957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.784858 (E_RNA)
where:
Base-Base interactions energy: -588.290
where: short stacking energy: -265.532
Base-Backbone interact. energy: -0.254
local terms energy: -274.241376
where:
bonds (distance) C4'-P energy: -46.899
bonds (distance) P-C4' energy: -57.574
flat angles C4'-P-C4' energy: -67.551
flat angles P-C4'-P energy: -40.368
tors. eta vs tors. theta energy: -61.850
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -863.848850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.848850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.975815 (E_RNA)
where:
Base-Base interactions energy: -598.204
where: short stacking energy: -241.395
Base-Backbone interact. energy: -2.754
local terms energy: -263.016888
where:
bonds (distance) C4'-P energy: -56.911
bonds (distance) P-C4' energy: -60.807
flat angles C4'-P-C4' energy: -60.364
flat angles P-C4'-P energy: -28.739
tors. eta vs tors. theta energy: -56.195
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -799.127436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.127436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.446343 (E_RNA)
where:
Base-Base interactions energy: -554.046
where: short stacking energy: -236.791
Base-Backbone interact. energy: 0.581
local terms energy: -245.981621
where:
bonds (distance) C4'-P energy: -44.860
bonds (distance) P-C4' energy: -57.956
flat angles C4'-P-C4' energy: -58.224
flat angles P-C4'-P energy: -37.539
tors. eta vs tors. theta energy: -47.402
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -706.566611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.566611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.981549 (E_RNA)
where:
Base-Base interactions energy: -477.397
where: short stacking energy: -196.611
Base-Backbone interact. energy: -1.484
local terms energy: -228.100028
where:
bonds (distance) C4'-P energy: -51.255
bonds (distance) P-C4' energy: -57.542
flat angles C4'-P-C4' energy: -50.871
flat angles P-C4'-P energy: -34.108
tors. eta vs tors. theta energy: -34.323
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -690.096433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.096433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.465430 (E_RNA)
where:
Base-Base interactions energy: -452.448
where: short stacking energy: -199.672
Base-Backbone interact. energy: -1.059
local terms energy: -236.958629
where:
bonds (distance) C4'-P energy: -54.920
bonds (distance) P-C4' energy: -58.441
flat angles C4'-P-C4' energy: -52.233
flat angles P-C4'-P energy: -34.175
tors. eta vs tors. theta energy: -37.189
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -665.231178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.231178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.032655 (E_RNA)
where:
Base-Base interactions energy: -446.063
where: short stacking energy: -197.190
Base-Backbone interact. energy: -1.474
local terms energy: -218.495865
where:
bonds (distance) C4'-P energy: -41.865
bonds (distance) P-C4' energy: -60.190
flat angles C4'-P-C4' energy: -38.065
flat angles P-C4'-P energy: -36.757
tors. eta vs tors. theta energy: -41.619
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1090.560235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.560235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.959877 (E_RNA)
where:
Base-Base interactions energy: -758.001
where: short stacking energy: -313.292
Base-Backbone interact. energy: -1.972
local terms energy: -333.987043
where:
bonds (distance) C4'-P energy: -56.726
bonds (distance) P-C4' energy: -67.515
flat angles C4'-P-C4' energy: -76.408
flat angles P-C4'-P energy: -41.900
tors. eta vs tors. theta energy: -91.438
Dist. restrs. and SS energy: 3.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -1045.746581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.746581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.887410 (E_RNA)
where:
Base-Base interactions energy: -743.864
where: short stacking energy: -296.592
Base-Backbone interact. energy: 1.471
local terms energy: -303.493747
where:
bonds (distance) C4'-P energy: -51.454
bonds (distance) P-C4' energy: -66.366
flat angles C4'-P-C4' energy: -67.202
flat angles P-C4'-P energy: -43.776
tors. eta vs tors. theta energy: -74.696
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1010.092462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.092462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.198469 (E_RNA)
where:
Base-Base interactions energy: -718.518
where: short stacking energy: -284.186
Base-Backbone interact. energy: -1.208
local terms energy: -290.472782
where:
bonds (distance) C4'-P energy: -52.579
bonds (distance) P-C4' energy: -55.547
flat angles C4'-P-C4' energy: -65.776
flat angles P-C4'-P energy: -38.903
tors. eta vs tors. theta energy: -77.668
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -978.269873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.269873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.859499 (E_RNA)
where:
Base-Base interactions energy: -686.843
where: short stacking energy: -286.917
Base-Backbone interact. energy: -1.637
local terms energy: -290.379781
where:
bonds (distance) C4'-P energy: -57.058
bonds (distance) P-C4' energy: -64.348
flat angles C4'-P-C4' energy: -63.355
flat angles P-C4'-P energy: -37.063
tors. eta vs tors. theta energy: -68.556
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -877.278116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.278116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.924959 (E_RNA)
where:
Base-Base interactions energy: -594.183
where: short stacking energy: -255.237
Base-Backbone interact. energy: -0.773
local terms energy: -282.968187
where:
bonds (distance) C4'-P energy: -62.147
bonds (distance) P-C4' energy: -68.847
flat angles C4'-P-C4' energy: -62.488
flat angles P-C4'-P energy: -37.563
tors. eta vs tors. theta energy: -51.924
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -830.473791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.473791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.236852 (E_RNA)
where:
Base-Base interactions energy: -564.509
where: short stacking energy: -245.988
Base-Backbone interact. energy: 0.964
local terms energy: -267.691696
where:
bonds (distance) C4'-P energy: -56.447
bonds (distance) P-C4' energy: -58.951
flat angles C4'-P-C4' energy: -56.232
flat angles P-C4'-P energy: -45.722
tors. eta vs tors. theta energy: -50.340
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -780.022448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.022448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.218405 (E_RNA)
where:
Base-Base interactions energy: -536.090
where: short stacking energy: -227.899
Base-Backbone interact. energy: -1.935
local terms energy: -242.193487
where:
bonds (distance) C4'-P energy: -54.181
bonds (distance) P-C4' energy: -55.142
flat angles C4'-P-C4' energy: -55.001
flat angles P-C4'-P energy: -28.988
tors. eta vs tors. theta energy: -48.882
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -715.362000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.362000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.367692 (E_RNA)
where:
Base-Base interactions energy: -489.222
where: short stacking energy: -219.813
Base-Backbone interact. energy: 2.448
local terms energy: -229.593929
where:
bonds (distance) C4'-P energy: -22.295
bonds (distance) P-C4' energy: -60.546
flat angles C4'-P-C4' energy: -61.705
flat angles P-C4'-P energy: -39.281
tors. eta vs tors. theta energy: -45.767
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -687.010299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.010299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.902839 (E_RNA)
where:
Base-Base interactions energy: -479.740
where: short stacking energy: -211.518
Base-Backbone interact. energy: -1.674
local terms energy: -206.488449
where:
bonds (distance) C4'-P energy: -41.990
bonds (distance) P-C4' energy: -59.891
flat angles C4'-P-C4' energy: -39.377
flat angles P-C4'-P energy: -34.921
tors. eta vs tors. theta energy: -30.309
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -661.157370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.157370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.572622 (E_RNA)
where:
Base-Base interactions energy: -447.503
where: short stacking energy: -187.757
Base-Backbone interact. energy: -0.435
local terms energy: -213.634042
where:
bonds (distance) C4'-P energy: -40.391
bonds (distance) P-C4' energy: -55.394
flat angles C4'-P-C4' energy: -58.156
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -32.907
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1096.025515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.025515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.244312 (E_RNA)
where:
Base-Base interactions energy: -757.439
where: short stacking energy: -329.300
Base-Backbone interact. energy: -1.781
local terms energy: -337.024621
where:
bonds (distance) C4'-P energy: -66.326
bonds (distance) P-C4' energy: -64.901
flat angles C4'-P-C4' energy: -69.804
flat angles P-C4'-P energy: -43.398
tors. eta vs tors. theta energy: -92.596
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1032.158999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.158999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.820780 (E_RNA)
where:
Base-Base interactions energy: -725.296
where: short stacking energy: -294.432
Base-Backbone interact. energy: -1.768
local terms energy: -305.756670
where:
bonds (distance) C4'-P energy: -64.474
bonds (distance) P-C4' energy: -58.559
flat angles C4'-P-C4' energy: -63.436
flat angles P-C4'-P energy: -44.643
tors. eta vs tors. theta energy: -74.644
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -991.131694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.131694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.096682 (E_RNA)
where:
Base-Base interactions energy: -686.134
where: short stacking energy: -279.611
Base-Backbone interact. energy: -2.747
local terms energy: -303.216087
where:
bonds (distance) C4'-P energy: -60.444
bonds (distance) P-C4' energy: -59.715
flat angles C4'-P-C4' energy: -71.638
flat angles P-C4'-P energy: -41.689
tors. eta vs tors. theta energy: -69.731
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -999.425371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.425371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.882652 (E_RNA)
where:
Base-Base interactions energy: -703.867
where: short stacking energy: -298.535
Base-Backbone interact. energy: 6.302
local terms energy: -302.318173
where:
bonds (distance) C4'-P energy: -52.149
bonds (distance) P-C4' energy: -59.793
flat angles C4'-P-C4' energy: -72.125
flat angles P-C4'-P energy: -41.175
tors. eta vs tors. theta energy: -77.076
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -853.277358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.277358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.608389 (E_RNA)
where:
Base-Base interactions energy: -564.713
where: short stacking energy: -243.371
Base-Backbone interact. energy: 0.172
local terms energy: -289.067362
where:
bonds (distance) C4'-P energy: -60.713
bonds (distance) P-C4' energy: -61.484
flat angles C4'-P-C4' energy: -65.310
flat angles P-C4'-P energy: -36.452
tors. eta vs tors. theta energy: -65.109
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -814.900865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.900865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.886636 (E_RNA)
where:
Base-Base interactions energy: -552.393
where: short stacking energy: -226.752
Base-Backbone interact. energy: -2.413
local terms energy: -261.080565
where:
bonds (distance) C4'-P energy: -58.457
bonds (distance) P-C4' energy: -56.934
flat angles C4'-P-C4' energy: -66.554
flat angles P-C4'-P energy: -33.597
tors. eta vs tors. theta energy: -45.539
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -773.572672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.572672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.444020 (E_RNA)
where:
Base-Base interactions energy: -530.389
where: short stacking energy: -249.265
Base-Backbone interact. energy: -3.600
local terms energy: -240.454933
where:
bonds (distance) C4'-P energy: -39.399
bonds (distance) P-C4' energy: -57.405
flat angles C4'-P-C4' energy: -52.010
flat angles P-C4'-P energy: -35.224
tors. eta vs tors. theta energy: -56.417
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -720.447005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.447005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.139758 (E_RNA)
where:
Base-Base interactions energy: -479.490
where: short stacking energy: -201.654
Base-Backbone interact. energy: -1.961
local terms energy: -239.688136
where:
bonds (distance) C4'-P energy: -58.468
bonds (distance) P-C4' energy: -57.587
flat angles C4'-P-C4' energy: -51.739
flat angles P-C4'-P energy: -36.656
tors. eta vs tors. theta energy: -35.238
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -712.474764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.474764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.810170 (E_RNA)
where:
Base-Base interactions energy: -483.078
where: short stacking energy: -211.979
Base-Backbone interact. energy: 0.479
local terms energy: -232.211236
where:
bonds (distance) C4'-P energy: -48.953
bonds (distance) P-C4' energy: -38.246
flat angles C4'-P-C4' energy: -59.817
flat angles P-C4'-P energy: -37.933
tors. eta vs tors. theta energy: -47.262
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: 10, replica: 3
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -698.944396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.944396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.478404 (E_RNA)
where:
Base-Base interactions energy: -476.208
where: short stacking energy: -193.514
Base-Backbone interact. energy: -2.185
local terms energy: -221.085573
where:
bonds (distance) C4'-P energy: -48.950
bonds (distance) P-C4' energy: -60.870
flat angles C4'-P-C4' energy: -41.000
flat angles P-C4'-P energy: -29.022
tors. eta vs tors. theta energy: -41.244
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1073.100556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.100556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.767403 (E_RNA)
where:
Base-Base interactions energy: -737.968
where: short stacking energy: -315.727
Base-Backbone interact. energy: -1.399
local terms energy: -334.401134
where:
bonds (distance) C4'-P energy: -60.732
bonds (distance) P-C4' energy: -70.725
flat angles C4'-P-C4' energy: -70.524
flat angles P-C4'-P energy: -42.524
tors. eta vs tors. theta energy: -89.897
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: 2, replica: 6
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1053.722194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.722194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.181856 (E_RNA)
where:
Base-Base interactions energy: -730.978
where: short stacking energy: -303.889
Base-Backbone interact. energy: 0.363
local terms energy: -323.567076
where:
bonds (distance) C4'-P energy: -64.319
bonds (distance) P-C4' energy: -63.107
flat angles C4'-P-C4' energy: -67.347
flat angles P-C4'-P energy: -51.069
tors. eta vs tors. theta energy: -77.724
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1007.372013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.372013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.758539 (E_RNA)
where:
Base-Base interactions energy: -704.677
where: short stacking energy: -296.367
Base-Backbone interact. energy: -1.336
local terms energy: -301.745394
where:
bonds (distance) C4'-P energy: -58.365
bonds (distance) P-C4' energy: -64.257
flat angles C4'-P-C4' energy: -61.081
flat angles P-C4'-P energy: -37.856
tors. eta vs tors. theta energy: -80.187
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -996.817307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.817307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.166291 (E_RNA)
where:
Base-Base interactions energy: -687.460
where: short stacking energy: -288.751
Base-Backbone interact. energy: -2.543
local terms energy: -307.162890
where:
bonds (distance) C4'-P energy: -53.218
bonds (distance) P-C4' energy: -64.187
flat angles C4'-P-C4' energy: -69.122
flat angles P-C4'-P energy: -40.961
tors. eta vs tors. theta energy: -79.674
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -867.981113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.981113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.750413 (E_RNA)
where:
Base-Base interactions energy: -584.456
where: short stacking energy: -253.736
Base-Backbone interact. energy: -1.027
local terms energy: -283.267169
where:
bonds (distance) C4'-P energy: -47.398
bonds (distance) P-C4' energy: -56.417
flat angles C4'-P-C4' energy: -63.709
flat angles P-C4'-P energy: -43.057
tors. eta vs tors. theta energy: -72.687
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -866.636146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.636146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.927582 (E_RNA)
where:
Base-Base interactions energy: -593.015
where: short stacking energy: -263.654
Base-Backbone interact. energy: -1.230
local terms energy: -272.682372
where:
bonds (distance) C4'-P energy: -59.491
bonds (distance) P-C4' energy: -57.887
flat angles C4'-P-C4' energy: -61.619
flat angles P-C4'-P energy: -31.672
tors. eta vs tors. theta energy: -62.014
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -754.529242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.529242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.877097 (E_RNA)
where:
Base-Base interactions energy: -511.738
where: short stacking energy: -226.031
Base-Backbone interact. energy: -1.194
local terms energy: -241.945614
where:
bonds (distance) C4'-P energy: -51.770
bonds (distance) P-C4' energy: -52.572
flat angles C4'-P-C4' energy: -59.430
flat angles P-C4'-P energy: -41.034
tors. eta vs tors. theta energy: -37.139
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -719.327060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.327060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.710937 (E_RNA)
where:
Base-Base interactions energy: -483.464
where: short stacking energy: -198.350
Base-Backbone interact. energy: -0.870
local terms energy: -235.376941
where:
bonds (distance) C4'-P energy: -54.223
bonds (distance) P-C4' energy: -53.848
flat angles C4'-P-C4' energy: -54.907
flat angles P-C4'-P energy: -27.596
tors. eta vs tors. theta energy: -44.804
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -719.030403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.030403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.930239 (E_RNA)
where:
Base-Base interactions energy: -484.844
where: short stacking energy: -200.396
Base-Backbone interact. energy: -0.028
local terms energy: -237.057954
where:
bonds (distance) C4'-P energy: -37.290
bonds (distance) P-C4' energy: -61.904
flat angles C4'-P-C4' energy: -59.396
flat angles P-C4'-P energy: -39.564
tors. eta vs tors. theta energy: -38.905
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: 10, replica: 3
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -651.182348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.182348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.454334 (E_RNA)
where:
Base-Base interactions energy: -431.319
where: short stacking energy: -181.730
Base-Backbone interact. energy: 0.763
local terms energy: -224.897816
where:
bonds (distance) C4'-P energy: -50.299
bonds (distance) P-C4' energy: -48.859
flat angles C4'-P-C4' energy: -61.331
flat angles P-C4'-P energy: -30.643
tors. eta vs tors. theta energy: -33.765
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: 1, replica: 1
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1080.072334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.963991 (E_RNA)
where:
Base-Base interactions energy: -748.638
where: short stacking energy: -311.000
Base-Backbone interact. energy: -3.009
local terms energy: -330.317062
where:
bonds (distance) C4'-P energy: -61.748
bonds (distance) P-C4' energy: -63.501
flat angles C4'-P-C4' energy: -77.825
flat angles P-C4'-P energy: -48.676
tors. eta vs tors. theta energy: -78.567
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1074.333943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.333943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.791152 (E_RNA)
where:
Base-Base interactions energy: -745.398
where: short stacking energy: -314.201
Base-Backbone interact. energy: -1.694
local terms energy: -327.699391
where:
bonds (distance) C4'-P energy: -61.579
bonds (distance) P-C4' energy: -66.515
flat angles C4'-P-C4' energy: -65.343
flat angles P-C4'-P energy: -55.018
tors. eta vs tors. theta energy: -79.244
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -991.654397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.654397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.467835 (E_RNA)
where:
Base-Base interactions energy: -690.459
where: short stacking energy: -301.166
Base-Backbone interact. energy: 4.289
local terms energy: -306.297304
where:
bonds (distance) C4'-P energy: -53.461
bonds (distance) P-C4' energy: -62.776
flat angles C4'-P-C4' energy: -71.168
flat angles P-C4'-P energy: -45.572
tors. eta vs tors. theta energy: -73.321
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -1003.839696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.839696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.132153 (E_RNA)
where:
Base-Base interactions energy: -695.997
where: short stacking energy: -292.295
Base-Backbone interact. energy: 0.151
local terms energy: -308.285346
where:
bonds (distance) C4'-P energy: -60.307
bonds (distance) P-C4' energy: -58.059
flat angles C4'-P-C4' energy: -67.358
flat angles P-C4'-P energy: -47.740
tors. eta vs tors. theta energy: -74.822
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -915.680678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.680678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.815336 (E_RNA)
where:
Base-Base interactions energy: -630.764
where: short stacking energy: -273.691
Base-Backbone interact. energy: -1.973
local terms energy: -287.078006
where:
bonds (distance) C4'-P energy: -50.865
bonds (distance) P-C4' energy: -63.749
flat angles C4'-P-C4' energy: -61.132
flat angles P-C4'-P energy: -38.658
tors. eta vs tors. theta energy: -72.675
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: 4
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -851.788389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.788389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.041976 (E_RNA)
where:
Base-Base interactions energy: -580.380
where: short stacking energy: -261.454
Base-Backbone interact. energy: 1.755
local terms energy: -274.416578
where:
bonds (distance) C4'-P energy: -56.167
bonds (distance) P-C4' energy: -61.254
flat angles C4'-P-C4' energy: -65.392
flat angles P-C4'-P energy: -35.553
tors. eta vs tors. theta energy: -56.051
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -765.086436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.086436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.656158 (E_RNA)
where:
Base-Base interactions energy: -514.193
where: short stacking energy: -235.474
Base-Backbone interact. energy: 0.799
local terms energy: -252.262320
where:
bonds (distance) C4'-P energy: -52.667
bonds (distance) P-C4' energy: -51.509
flat angles C4'-P-C4' energy: -61.055
flat angles P-C4'-P energy: -42.428
tors. eta vs tors. theta energy: -44.603
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -760.500770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.500770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.832114 (E_RNA)
where:
Base-Base interactions energy: -536.350
where: short stacking energy: -228.266
Base-Backbone interact. energy: 2.788
local terms energy: -227.269975
where:
bonds (distance) C4'-P energy: -50.505
bonds (distance) P-C4' energy: -43.207
flat angles C4'-P-C4' energy: -51.728
flat angles P-C4'-P energy: -30.364
tors. eta vs tors. theta energy: -51.465
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -672.153946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.153946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.733558 (E_RNA)
where:
Base-Base interactions energy: -434.675
where: short stacking energy: -183.280
Base-Backbone interact. energy: -0.091
local terms energy: -238.966941
where:
bonds (distance) C4'-P energy: -49.764
bonds (distance) P-C4' energy: -60.018
flat angles C4'-P-C4' energy: -51.644
flat angles P-C4'-P energy: -39.809
tors. eta vs tors. theta energy: -37.731
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -653.785510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.785510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.176172 (E_RNA)
where:
Base-Base interactions energy: -444.970
where: short stacking energy: -183.943
Base-Backbone interact. energy: 3.379
local terms energy: -212.585408
where:
bonds (distance) C4'-P energy: -49.937
bonds (distance) P-C4' energy: -50.135
flat angles C4'-P-C4' energy: -57.869
flat angles P-C4'-P energy: -32.547
tors. eta vs tors. theta energy: -22.097
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1093.290716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.290716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.019368 (E_RNA)
where:
Base-Base interactions energy: -756.087
where: short stacking energy: -336.053
Base-Backbone interact. energy: -3.984
local terms energy: -334.948659
where:
bonds (distance) C4'-P energy: -64.908
bonds (distance) P-C4' energy: -63.680
flat angles C4'-P-C4' energy: -68.253
flat angles P-C4'-P energy: -47.102
tors. eta vs tors. theta energy: -91.006
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1042.694932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.694932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.004647 (E_RNA)
where:
Base-Base interactions energy: -738.370
where: short stacking energy: -320.840
Base-Backbone interact. energy: -0.802
local terms energy: -303.833080
where:
bonds (distance) C4'-P energy: -59.374
bonds (distance) P-C4' energy: -57.882
flat angles C4'-P-C4' energy: -62.729
flat angles P-C4'-P energy: -44.531
tors. eta vs tors. theta energy: -79.318
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -993.003305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.003305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.785649 (E_RNA)
where:
Base-Base interactions energy: -693.378
where: short stacking energy: -288.746
Base-Backbone interact. energy: -0.054
local terms energy: -302.353187
where:
bonds (distance) C4'-P energy: -57.968
bonds (distance) P-C4' energy: -52.173
flat angles C4'-P-C4' energy: -72.424
flat angles P-C4'-P energy: -42.950
tors. eta vs tors. theta energy: -76.838
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -988.392145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.392145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.449429 (E_RNA)
where:
Base-Base interactions energy: -704.376
where: short stacking energy: -288.076
Base-Backbone interact. energy: 1.382
local terms energy: -286.455819
where:
bonds (distance) C4'-P energy: -59.296
bonds (distance) P-C4' energy: -51.303
flat angles C4'-P-C4' energy: -57.915
flat angles P-C4'-P energy: -46.162
tors. eta vs tors. theta energy: -71.780
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -889.126369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.126369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.691128 (E_RNA)
where:
Base-Base interactions energy: -624.800
where: short stacking energy: -255.251
Base-Backbone interact. energy: 3.202
local terms energy: -268.092507
where:
bonds (distance) C4'-P energy: -54.487
bonds (distance) P-C4' energy: -58.565
flat angles C4'-P-C4' energy: -70.880
flat angles P-C4'-P energy: -40.476
tors. eta vs tors. theta energy: -43.685
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -843.635849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.635849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.845049 (E_RNA)
where:
Base-Base interactions energy: -585.399
where: short stacking energy: -250.977
Base-Backbone interact. energy: -0.578
local terms energy: -260.867794
where:
bonds (distance) C4'-P energy: -56.799
bonds (distance) P-C4' energy: -48.006
flat angles C4'-P-C4' energy: -68.035
flat angles P-C4'-P energy: -33.183
tors. eta vs tors. theta energy: -54.846
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: 7, replica: 10
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -743.872788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.872788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.327838 (E_RNA)
where:
Base-Base interactions energy: -489.745
where: short stacking energy: -217.805
Base-Backbone interact. energy: -2.666
local terms energy: -251.917032
where:
bonds (distance) C4'-P energy: -60.072
bonds (distance) P-C4' energy: -56.608
flat angles C4'-P-C4' energy: -55.125
flat angles P-C4'-P energy: -32.970
tors. eta vs tors. theta energy: -47.142
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -716.548963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.548963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.594620 (E_RNA)
where:
Base-Base interactions energy: -468.765
where: short stacking energy: -204.173
Base-Backbone interact. energy: -1.449
local terms energy: -247.380676
where:
bonds (distance) C4'-P energy: -62.477
bonds (distance) P-C4' energy: -46.505
flat angles C4'-P-C4' energy: -58.213
flat angles P-C4'-P energy: -34.046
tors. eta vs tors. theta energy: -46.139
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -679.242229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.242229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.795827 (E_RNA)
where:
Base-Base interactions energy: -459.054
where: short stacking energy: -198.959
Base-Backbone interact. energy: -0.713
local terms energy: -220.029259
where:
bonds (distance) C4'-P energy: -49.865
bonds (distance) P-C4' energy: -49.677
flat angles C4'-P-C4' energy: -52.771
flat angles P-C4'-P energy: -26.569
tors. eta vs tors. theta energy: -41.147
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -666.244455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.244455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.772538 (E_RNA)
where:
Base-Base interactions energy: -443.309
where: short stacking energy: -186.759
Base-Backbone interact. energy: -1.657
local terms energy: -221.806417
where:
bonds (distance) C4'-P energy: -54.618
bonds (distance) P-C4' energy: -48.780
flat angles C4'-P-C4' energy: -60.397
flat angles P-C4'-P energy: -25.327
tors. eta vs tors. theta energy: -32.684
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1086.545901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.545901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.948692 (E_RNA)
where:
Base-Base interactions energy: -779.798
where: short stacking energy: -310.637
Base-Backbone interact. energy: 1.839
local terms energy: -311.989805
where:
bonds (distance) C4'-P energy: -68.680
bonds (distance) P-C4' energy: -55.534
flat angles C4'-P-C4' energy: -66.727
flat angles P-C4'-P energy: -43.045
tors. eta vs tors. theta energy: -78.004
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: 2, replica: 6
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1080.483164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.483164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.908701 (E_RNA)
where:
Base-Base interactions energy: -749.158
where: short stacking energy: -307.733
Base-Backbone interact. energy: -1.165
local terms energy: -330.586160
where:
bonds (distance) C4'-P energy: -69.054
bonds (distance) P-C4' energy: -64.168
flat angles C4'-P-C4' energy: -67.861
flat angles P-C4'-P energy: -43.527
tors. eta vs tors. theta energy: -85.976
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1012.299103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.299103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.048763 (E_RNA)
where:
Base-Base interactions energy: -709.954
where: short stacking energy: -297.008
Base-Backbone interact. energy: -1.453
local terms energy: -303.642165
where:
bonds (distance) C4'-P energy: -64.152
bonds (distance) P-C4' energy: -55.803
flat angles C4'-P-C4' energy: -65.574
flat angles P-C4'-P energy: -42.118
tors. eta vs tors. theta energy: -75.994
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -982.654271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.654271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.903386 (E_RNA)
where:
Base-Base interactions energy: -676.680
where: short stacking energy: -268.386
Base-Backbone interact. energy: 0.608
local terms energy: -306.831714
where:
bonds (distance) C4'-P energy: -55.663
bonds (distance) P-C4' energy: -69.754
flat angles C4'-P-C4' energy: -64.358
flat angles P-C4'-P energy: -43.140
tors. eta vs tors. theta energy: -73.917
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -914.881453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.881453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.887906 (E_RNA)
where:
Base-Base interactions energy: -624.119
where: short stacking energy: -264.431
Base-Backbone interact. energy: -1.378
local terms energy: -290.390857
where:
bonds (distance) C4'-P energy: -50.566
bonds (distance) P-C4' energy: -59.976
flat angles C4'-P-C4' energy: -70.145
flat angles P-C4'-P energy: -39.176
tors. eta vs tors. theta energy: -70.529
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -859.234209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.234209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.543282 (E_RNA)
where:
Base-Base interactions energy: -601.161
where: short stacking energy: -254.303
Base-Backbone interact. energy: -0.748
local terms energy: -257.633428
where:
bonds (distance) C4'-P energy: -45.576
bonds (distance) P-C4' energy: -62.260
flat angles C4'-P-C4' energy: -61.435
flat angles P-C4'-P energy: -36.106
tors. eta vs tors. theta energy: -52.256
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -743.853960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.853960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.634269 (E_RNA)
where:
Base-Base interactions energy: -505.888
where: short stacking energy: -220.469
Base-Backbone interact. energy: 3.484
local terms energy: -242.230649
where:
bonds (distance) C4'-P energy: -51.500
bonds (distance) P-C4' energy: -61.685
flat angles C4'-P-C4' energy: -55.086
flat angles P-C4'-P energy: -33.423
tors. eta vs tors. theta energy: -40.537
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -747.395809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.395809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.026021 (E_RNA)
where:
Base-Base interactions energy: -494.514
where: short stacking energy: -227.924
Base-Backbone interact. energy: -1.279
local terms energy: -252.232942
where:
bonds (distance) C4'-P energy: -50.956
bonds (distance) P-C4' energy: -59.149
flat angles C4'-P-C4' energy: -52.934
flat angles P-C4'-P energy: -35.620
tors. eta vs tors. theta energy: -53.574
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -735.439286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.439286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.793604 (E_RNA)
where:
Base-Base interactions energy: -470.330
where: short stacking energy: -210.462
Base-Backbone interact. energy: -1.524
local terms energy: -263.939251
where:
bonds (distance) C4'-P energy: -58.757
bonds (distance) P-C4' energy: -68.823
flat angles C4'-P-C4' energy: -62.173
flat angles P-C4'-P energy: -30.499
tors. eta vs tors. theta energy: -43.687
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -673.742881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.742881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.858565 (E_RNA)
where:
Base-Base interactions energy: -437.213
where: short stacking energy: -192.302
Base-Backbone interact. energy: 1.962
local terms energy: -239.607806
where:
bonds (distance) C4'-P energy: -57.214
bonds (distance) P-C4' energy: -60.407
flat angles C4'-P-C4' energy: -47.416
flat angles P-C4'-P energy: -33.586
tors. eta vs tors. theta energy: -40.984
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: 1, replica: 1
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1068.929527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.929527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.438284 (E_RNA)
where:
Base-Base interactions energy: -753.936
where: short stacking energy: -322.638
Base-Backbone interact. energy: -1.362
local terms energy: -316.140433
where:
bonds (distance) C4'-P energy: -58.662
bonds (distance) P-C4' energy: -54.691
flat angles C4'-P-C4' energy: -73.368
flat angles P-C4'-P energy: -42.074
tors. eta vs tors. theta energy: -87.346
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: 2, replica: 6
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1043.216744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.216744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.591355 (E_RNA)
where:
Base-Base interactions energy: -726.548
where: short stacking energy: -296.477
Base-Backbone interact. energy: -2.371
local terms energy: -314.672067
where:
bonds (distance) C4'-P energy: -64.501
bonds (distance) P-C4' energy: -62.491
flat angles C4'-P-C4' energy: -67.360
flat angles P-C4'-P energy: -40.346
tors. eta vs tors. theta energy: -79.974
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -1018.848284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.848284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.181333 (E_RNA)
where:
Base-Base interactions energy: -701.332
where: short stacking energy: -279.029
Base-Backbone interact. energy: -2.375
local terms energy: -315.474116
where:
bonds (distance) C4'-P energy: -64.156
bonds (distance) P-C4' energy: -68.680
flat angles C4'-P-C4' energy: -73.025
flat angles P-C4'-P energy: -35.819
tors. eta vs tors. theta energy: -73.795
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -985.028164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.028164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.303720 (E_RNA)
where:
Base-Base interactions energy: -683.553
where: short stacking energy: -288.396
Base-Backbone interact. energy: -0.373
local terms energy: -301.377362
where:
bonds (distance) C4'-P energy: -60.535
bonds (distance) P-C4' energy: -61.474
flat angles C4'-P-C4' energy: -62.575
flat angles P-C4'-P energy: -42.004
tors. eta vs tors. theta energy: -74.789
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -907.716346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.716346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.478849 (E_RNA)
where:
Base-Base interactions energy: -627.096
where: short stacking energy: -263.311
Base-Backbone interact. energy: -0.667
local terms energy: -281.716184
where:
bonds (distance) C4'-P energy: -59.299
bonds (distance) P-C4' energy: -60.953
flat angles C4'-P-C4' energy: -55.024
flat angles P-C4'-P energy: -38.404
tors. eta vs tors. theta energy: -68.036
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -821.889199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.889199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.438475 (E_RNA)
where:
Base-Base interactions energy: -565.619
where: short stacking energy: -233.019
Base-Backbone interact. energy: 1.444
local terms energy: -258.264045
where:
bonds (distance) C4'-P energy: -55.546
bonds (distance) P-C4' energy: -58.529
flat angles C4'-P-C4' energy: -57.232
flat angles P-C4'-P energy: -40.164
tors. eta vs tors. theta energy: -46.793
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -754.564327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.564327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.755050 (E_RNA)
where:
Base-Base interactions energy: -517.750
where: short stacking energy: -231.758
Base-Backbone interact. energy: -0.921
local terms energy: -236.084964
where:
bonds (distance) C4'-P energy: -50.019
bonds (distance) P-C4' energy: -55.659
flat angles C4'-P-C4' energy: -53.503
flat angles P-C4'-P energy: -40.436
tors. eta vs tors. theta energy: -36.468
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -740.111717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.111717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.479238 (E_RNA)
where:
Base-Base interactions energy: -510.492
where: short stacking energy: -221.180
Base-Backbone interact. energy: 6.966
local terms energy: -236.952515
where:
bonds (distance) C4'-P energy: -53.891
bonds (distance) P-C4' energy: -48.462
flat angles C4'-P-C4' energy: -55.979
flat angles P-C4'-P energy: -43.741
tors. eta vs tors. theta energy: -34.878
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -685.540986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.540986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.165811 (E_RNA)
where:
Base-Base interactions energy: -449.982
where: short stacking energy: -193.196
Base-Backbone interact. energy: -0.667
local terms energy: -235.516372
where:
bonds (distance) C4'-P energy: -48.122
bonds (distance) P-C4' energy: -58.571
flat angles C4'-P-C4' energy: -56.451
flat angles P-C4'-P energy: -34.625
tors. eta vs tors. theta energy: -37.748
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -656.683511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.683511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.620556 (E_RNA)
where:
Base-Base interactions energy: -437.965
where: short stacking energy: -170.120
Base-Backbone interact. energy: -0.998
local terms energy: -218.658221
where:
bonds (distance) C4'-P energy: -32.113
bonds (distance) P-C4' energy: -64.503
flat angles C4'-P-C4' energy: -48.420
flat angles P-C4'-P energy: -38.459
tors. eta vs tors. theta energy: -35.163
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1091.095384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.095384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.126915 (E_RNA)
where:
Base-Base interactions energy: -760.816
where: short stacking energy: -334.935
Base-Backbone interact. energy: -1.457
local terms energy: -330.853874
where:
bonds (distance) C4'-P energy: -59.438
bonds (distance) P-C4' energy: -59.725
flat angles C4'-P-C4' energy: -74.568
flat angles P-C4'-P energy: -46.840
tors. eta vs tors. theta energy: -90.284
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1053.650524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.650524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.042334 (E_RNA)
where:
Base-Base interactions energy: -724.707
where: short stacking energy: -307.543
Base-Backbone interact. energy: -0.686
local terms energy: -328.648911
where:
bonds (distance) C4'-P energy: -66.290
bonds (distance) P-C4' energy: -61.625
flat angles C4'-P-C4' energy: -73.936
flat angles P-C4'-P energy: -50.191
tors. eta vs tors. theta energy: -76.608
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1021.878322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.878322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.968472 (E_RNA)
where:
Base-Base interactions energy: -704.699
where: short stacking energy: -287.271
Base-Backbone interact. energy: 0.685
local terms energy: -317.954445
where:
bonds (distance) C4'-P energy: -59.388
bonds (distance) P-C4' energy: -65.450
flat angles C4'-P-C4' energy: -64.978
flat angles P-C4'-P energy: -49.100
tors. eta vs tors. theta energy: -79.039
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -957.742839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.742839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.418346 (E_RNA)
where:
Base-Base interactions energy: -658.097
where: short stacking energy: -275.454
Base-Backbone interact. energy: -1.608
local terms energy: -299.713462
where:
bonds (distance) C4'-P energy: -60.493
bonds (distance) P-C4' energy: -56.371
flat angles C4'-P-C4' energy: -64.396
flat angles P-C4'-P energy: -44.960
tors. eta vs tors. theta energy: -73.494
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -892.278516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.278516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.939386 (E_RNA)
where:
Base-Base interactions energy: -591.986
where: short stacking energy: -250.923
Base-Backbone interact. energy: -1.851
local terms energy: -299.101700
where:
bonds (distance) C4'-P energy: -59.531
bonds (distance) P-C4' energy: -64.090
flat angles C4'-P-C4' energy: -65.877
flat angles P-C4'-P energy: -41.636
tors. eta vs tors. theta energy: -67.968
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -861.800235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.800235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.367093 (E_RNA)
where:
Base-Base interactions energy: -596.395
where: short stacking energy: -246.779
Base-Backbone interact. energy: -2.977
local terms energy: -262.995056
where:
bonds (distance) C4'-P energy: -51.814
bonds (distance) P-C4' energy: -48.565
flat angles C4'-P-C4' energy: -64.175
flat angles P-C4'-P energy: -38.456
tors. eta vs tors. theta energy: -59.986
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -743.048542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.048542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.746399 (E_RNA)
where:
Base-Base interactions energy: -490.946
where: short stacking energy: -212.262
Base-Backbone interact. energy: -1.875
local terms energy: -250.924591
where:
bonds (distance) C4'-P energy: -58.980
bonds (distance) P-C4' energy: -60.647
flat angles C4'-P-C4' energy: -63.048
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -50.099
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -707.230172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.230172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.378829 (E_RNA)
where:
Base-Base interactions energy: -474.962
where: short stacking energy: -201.885
Base-Backbone interact. energy: -1.424
local terms energy: -231.993151
where:
bonds (distance) C4'-P energy: -58.280
bonds (distance) P-C4' energy: -53.908
flat angles C4'-P-C4' energy: -53.077
flat angles P-C4'-P energy: -35.400
tors. eta vs tors. theta energy: -31.328
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -697.394127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.394127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.880575 (E_RNA)
where:
Base-Base interactions energy: -467.928
where: short stacking energy: -207.221
Base-Backbone interact. energy: 0.258
local terms energy: -230.210227
where:
bonds (distance) C4'-P energy: -46.575
bonds (distance) P-C4' energy: -58.145
flat angles C4'-P-C4' energy: -47.552
flat angles P-C4'-P energy: -30.229
tors. eta vs tors. theta energy: -47.710
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -647.250769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.250769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.855712 (E_RNA)
where:
Base-Base interactions energy: -461.696
where: short stacking energy: -190.690
Base-Backbone interact. energy: 1.774
local terms energy: -187.933548
where:
bonds (distance) C4'-P energy: -53.197
bonds (distance) P-C4' energy: -43.172
flat angles C4'-P-C4' energy: -41.605
flat angles P-C4'-P energy: -27.816
tors. eta vs tors. theta energy: -22.143
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1110.325036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.325036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.903852 (E_RNA)
where:
Base-Base interactions energy: -768.666
where: short stacking energy: -318.317
Base-Backbone interact. energy: 3.287
local terms energy: -347.525523
where:
bonds (distance) C4'-P energy: -72.066
bonds (distance) P-C4' energy: -57.024
flat angles C4'-P-C4' energy: -78.687
flat angles P-C4'-P energy: -45.882
tors. eta vs tors. theta energy: -93.867
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1031.010039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.010039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.311417 (E_RNA)
where:
Base-Base interactions energy: -713.197
where: short stacking energy: -304.333
Base-Backbone interact. energy: 0.096
local terms energy: -318.211336
where:
bonds (distance) C4'-P energy: -69.131
bonds (distance) P-C4' energy: -59.611
flat angles C4'-P-C4' energy: -68.130
flat angles P-C4'-P energy: -36.983
tors. eta vs tors. theta energy: -84.357
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -994.759243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.759243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.152880 (E_RNA)
where:
Base-Base interactions energy: -704.109
where: short stacking energy: -285.893
Base-Backbone interact. energy: 0.667
local terms energy: -291.710380
where:
bonds (distance) C4'-P energy: -53.868
bonds (distance) P-C4' energy: -60.488
flat angles C4'-P-C4' energy: -67.318
flat angles P-C4'-P energy: -36.000
tors. eta vs tors. theta energy: -74.037
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -919.827073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.827073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.016244 (E_RNA)
where:
Base-Base interactions energy: -640.868
where: short stacking energy: -255.124
Base-Backbone interact. energy: -1.812
local terms energy: -277.335691
where:
bonds (distance) C4'-P energy: -58.919
bonds (distance) P-C4' energy: -53.803
flat angles C4'-P-C4' energy: -63.360
flat angles P-C4'-P energy: -41.446
tors. eta vs tors. theta energy: -59.808
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -866.939347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.939347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.264749 (E_RNA)
where:
Base-Base interactions energy: -602.649
where: short stacking energy: -239.260
Base-Backbone interact. energy: -1.563
local terms energy: -263.052470
where:
bonds (distance) C4'-P energy: -47.216
bonds (distance) P-C4' energy: -67.409
flat angles C4'-P-C4' energy: -57.022
flat angles P-C4'-P energy: -37.721
tors. eta vs tors. theta energy: -53.684
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -847.966915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.966915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.750964 (E_RNA)
where:
Base-Base interactions energy: -586.240
where: short stacking energy: -246.484
Base-Backbone interact. energy: -0.077
local terms energy: -262.434096
where:
bonds (distance) C4'-P energy: -61.004
bonds (distance) P-C4' energy: -53.213
flat angles C4'-P-C4' energy: -52.989
flat angles P-C4'-P energy: -37.022
tors. eta vs tors. theta energy: -58.206
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -763.937784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.937784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.183366 (E_RNA)
where:
Base-Base interactions energy: -497.045
where: short stacking energy: -224.427
Base-Backbone interact. energy: 0.393
local terms energy: -267.531343
where:
bonds (distance) C4'-P energy: -53.359
bonds (distance) P-C4' energy: -53.746
flat angles C4'-P-C4' energy: -52.757
flat angles P-C4'-P energy: -45.641
tors. eta vs tors. theta energy: -62.027
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -716.612605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.612605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.015442 (E_RNA)
where:
Base-Base interactions energy: -483.454
where: short stacking energy: -208.793
Base-Backbone interact. energy: -0.121
local terms energy: -233.440527
where:
bonds (distance) C4'-P energy: -63.307
bonds (distance) P-C4' energy: -48.661
flat angles C4'-P-C4' energy: -46.627
flat angles P-C4'-P energy: -33.944
tors. eta vs tors. theta energy: -40.901
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -688.973354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.973354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.809068 (E_RNA)
where:
Base-Base interactions energy: -446.291
where: short stacking energy: -177.345
Base-Backbone interact. energy: -0.194
local terms energy: -243.324435
where:
bonds (distance) C4'-P energy: -45.265
bonds (distance) P-C4' energy: -56.671
flat angles C4'-P-C4' energy: -62.171
flat angles P-C4'-P energy: -34.316
tors. eta vs tors. theta energy: -44.901
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -637.644049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.644049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.529896 (E_RNA)
where:
Base-Base interactions energy: -440.147
where: short stacking energy: -195.720
Base-Backbone interact. energy: -0.030
local terms energy: -198.353719
where:
bonds (distance) C4'-P energy: -55.227
bonds (distance) P-C4' energy: -46.884
flat angles C4'-P-C4' energy: -45.234
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -32.317
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1100.598764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.598764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.319709 (E_RNA)
where:
Base-Base interactions energy: -769.206
where: short stacking energy: -323.649
Base-Backbone interact. energy: 0.536
local terms energy: -333.649433
where:
bonds (distance) C4'-P energy: -50.861
bonds (distance) P-C4' energy: -60.052
flat angles C4'-P-C4' energy: -81.398
flat angles P-C4'-P energy: -48.082
tors. eta vs tors. theta energy: -93.256
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: 2, replica: 5
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1006.536276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.536276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.052487 (E_RNA)
where:
Base-Base interactions energy: -708.795
where: short stacking energy: -288.419
Base-Backbone interact. energy: -2.411
local terms energy: -295.846951
where:
bonds (distance) C4'-P energy: -47.466
bonds (distance) P-C4' energy: -64.074
flat angles C4'-P-C4' energy: -71.250
flat angles P-C4'-P energy: -43.747
tors. eta vs tors. theta energy: -69.310
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -1007.398966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.398966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.561095 (E_RNA)
where:
Base-Base interactions energy: -696.951
where: short stacking energy: -294.778
Base-Backbone interact. energy: -0.770
local terms energy: -309.840313
where:
bonds (distance) C4'-P energy: -60.341
bonds (distance) P-C4' energy: -56.042
flat angles C4'-P-C4' energy: -76.309
flat angles P-C4'-P energy: -35.294
tors. eta vs tors. theta energy: -81.854
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -937.565947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.565947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.224649 (E_RNA)
where:
Base-Base interactions energy: -635.379
where: short stacking energy: -278.731
Base-Backbone interact. energy: -1.454
local terms energy: -301.391992
where:
bonds (distance) C4'-P energy: -60.190
bonds (distance) P-C4' energy: -60.801
flat angles C4'-P-C4' energy: -66.753
flat angles P-C4'-P energy: -41.451
tors. eta vs tors. theta energy: -72.198
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -870.159801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.159801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.683515 (E_RNA)
where:
Base-Base interactions energy: -611.596
where: short stacking energy: -267.745
Base-Backbone interact. energy: 0.749
local terms energy: -261.836803
where:
bonds (distance) C4'-P energy: -49.418
bonds (distance) P-C4' energy: -57.117
flat angles C4'-P-C4' energy: -55.272
flat angles P-C4'-P energy: -45.306
tors. eta vs tors. theta energy: -54.723
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -839.075543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.075543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.675687 (E_RNA)
where:
Base-Base interactions energy: -576.964
where: short stacking energy: -260.465
Base-Backbone interact. energy: 0.598
local terms energy: -263.308919
where:
bonds (distance) C4'-P energy: -44.731
bonds (distance) P-C4' energy: -56.606
flat angles C4'-P-C4' energy: -67.398
flat angles P-C4'-P energy: -27.640
tors. eta vs tors. theta energy: -66.934
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -765.418956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.418956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.771839 (E_RNA)
where:
Base-Base interactions energy: -521.383
where: short stacking energy: -220.128
Base-Backbone interact. energy: -1.540
local terms energy: -242.849533
where:
bonds (distance) C4'-P energy: -49.296
bonds (distance) P-C4' energy: -56.784
flat angles C4'-P-C4' energy: -55.229
flat angles P-C4'-P energy: -33.380
tors. eta vs tors. theta energy: -48.162
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -752.818048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.818048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.770066 (E_RNA)
where:
Base-Base interactions energy: -515.085
where: short stacking energy: -230.295
Base-Backbone interact. energy: 0.097
local terms energy: -238.781843
where:
bonds (distance) C4'-P energy: -50.367
bonds (distance) P-C4' energy: -59.325
flat angles C4'-P-C4' energy: -51.348
flat angles P-C4'-P energy: -40.728
tors. eta vs tors. theta energy: -37.013
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -692.028949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.028949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.958482 (E_RNA)
where:
Base-Base interactions energy: -472.634
where: short stacking energy: -203.642
Base-Backbone interact. energy: -0.663
local terms energy: -219.661643
where:
bonds (distance) C4'-P energy: -55.456
bonds (distance) P-C4' energy: -52.024
flat angles C4'-P-C4' energy: -44.472
flat angles P-C4'-P energy: -28.901
tors. eta vs tors. theta energy: -38.809
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -651.045220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.045220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.253607 (E_RNA)
where:
Base-Base interactions energy: -443.052
where: short stacking energy: -198.924
Base-Backbone interact. energy: -0.631
local terms energy: -208.570860
where:
bonds (distance) C4'-P energy: -44.584
bonds (distance) P-C4' energy: -51.924
flat angles C4'-P-C4' energy: -46.161
flat angles P-C4'-P energy: -27.065
tors. eta vs tors. theta energy: -38.836
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1078.679216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.679216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.013429 (E_RNA)
where:
Base-Base interactions energy: -753.920
where: short stacking energy: -324.205
Base-Backbone interact. energy: 0.321
local terms energy: -328.414152
where:
bonds (distance) C4'-P energy: -57.386
bonds (distance) P-C4' energy: -63.092
flat angles C4'-P-C4' energy: -71.020
flat angles P-C4'-P energy: -48.628
tors. eta vs tors. theta energy: -88.288
Dist. restrs. and SS energy: 3.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1018.313385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.313385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.903241 (E_RNA)
where:
Base-Base interactions energy: -709.839
where: short stacking energy: -281.820
Base-Backbone interact. energy: 1.864
local terms energy: -310.927698
where:
bonds (distance) C4'-P energy: -53.984
bonds (distance) P-C4' energy: -59.756
flat angles C4'-P-C4' energy: -73.461
flat angles P-C4'-P energy: -46.013
tors. eta vs tors. theta energy: -77.714
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -985.304733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.304733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.064406 (E_RNA)
where:
Base-Base interactions energy: -675.692
where: short stacking energy: -292.115
Base-Backbone interact. energy: -0.180
local terms energy: -310.192242
where:
bonds (distance) C4'-P energy: -53.152
bonds (distance) P-C4' energy: -58.369
flat angles C4'-P-C4' energy: -62.929
flat angles P-C4'-P energy: -52.640
tors. eta vs tors. theta energy: -83.102
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -945.011337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.011337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.295123 (E_RNA)
where:
Base-Base interactions energy: -636.338
where: short stacking energy: -265.545
Base-Backbone interact. energy: -3.130
local terms energy: -307.827165
where:
bonds (distance) C4'-P energy: -61.711
bonds (distance) P-C4' energy: -55.902
flat angles C4'-P-C4' energy: -67.519
flat angles P-C4'-P energy: -48.526
tors. eta vs tors. theta energy: -74.169
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -931.368814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.368814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.604823 (E_RNA)
where:
Base-Base interactions energy: -639.111
where: short stacking energy: -280.988
Base-Backbone interact. energy: -3.107
local terms energy: -289.386532
where:
bonds (distance) C4'-P energy: -52.530
bonds (distance) P-C4' energy: -60.624
flat angles C4'-P-C4' energy: -67.865
flat angles P-C4'-P energy: -41.696
tors. eta vs tors. theta energy: -66.672
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -825.385632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.385632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.679059 (E_RNA)
where:
Base-Base interactions energy: -563.865
where: short stacking energy: -233.860
Base-Backbone interact. energy: -2.170
local terms energy: -259.644290
where:
bonds (distance) C4'-P energy: -38.366
bonds (distance) P-C4' energy: -64.321
flat angles C4'-P-C4' energy: -62.467
flat angles P-C4'-P energy: -45.354
tors. eta vs tors. theta energy: -49.136
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -747.566246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.566246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.796474 (E_RNA)
where:
Base-Base interactions energy: -526.815
where: short stacking energy: -213.719
Base-Backbone interact. energy: 1.545
local terms energy: -222.526624
where:
bonds (distance) C4'-P energy: -58.118
bonds (distance) P-C4' energy: -50.855
flat angles C4'-P-C4' energy: -58.094
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -34.017
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -765.548403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.548403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.954041 (E_RNA)
where:
Base-Base interactions energy: -534.453
where: short stacking energy: -223.517
Base-Backbone interact. energy: -1.330
local terms energy: -230.171576
where:
bonds (distance) C4'-P energy: -53.602
bonds (distance) P-C4' energy: -45.371
flat angles C4'-P-C4' energy: -48.002
flat angles P-C4'-P energy: -32.376
tors. eta vs tors. theta energy: -50.821
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -663.509525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.509525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.329790 (E_RNA)
where:
Base-Base interactions energy: -444.188
where: short stacking energy: -171.976
Base-Backbone interact. energy: -1.611
local terms energy: -219.531216
where:
bonds (distance) C4'-P energy: -55.075
bonds (distance) P-C4' energy: -52.783
flat angles C4'-P-C4' energy: -54.416
flat angles P-C4'-P energy: -31.916
tors. eta vs tors. theta energy: -25.342
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -674.233546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.233546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.990941 (E_RNA)
where:
Base-Base interactions energy: -443.696
where: short stacking energy: -192.142
Base-Backbone interact. energy: -1.288
local terms energy: -230.006847
where:
bonds (distance) C4'-P energy: -41.944
bonds (distance) P-C4' energy: -56.060
flat angles C4'-P-C4' energy: -56.228
flat angles P-C4'-P energy: -28.727
tors. eta vs tors. theta energy: -47.048
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1087.150095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.150095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.968025 (E_RNA)
where:
Base-Base interactions energy: -765.535
where: short stacking energy: -318.781
Base-Backbone interact. energy: -1.389
local terms energy: -323.044450
where:
bonds (distance) C4'-P energy: -62.824
bonds (distance) P-C4' energy: -57.301
flat angles C4'-P-C4' energy: -65.948
flat angles P-C4'-P energy: -50.165
tors. eta vs tors. theta energy: -86.806
Dist. restrs. and SS energy: 2.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1000.766213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.766213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.028961 (E_RNA)
where:
Base-Base interactions energy: -708.949
where: short stacking energy: -293.001
Base-Backbone interact. energy: -0.729
local terms energy: -291.350529
where:
bonds (distance) C4'-P energy: -52.736
bonds (distance) P-C4' energy: -61.599
flat angles C4'-P-C4' energy: -69.827
flat angles P-C4'-P energy: -38.996
tors. eta vs tors. theta energy: -68.193
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -991.775169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.775169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.923587 (E_RNA)
where:
Base-Base interactions energy: -699.367
where: short stacking energy: -297.723
Base-Backbone interact. energy: -1.613
local terms energy: -290.943063
where:
bonds (distance) C4'-P energy: -54.787
bonds (distance) P-C4' energy: -55.373
flat angles C4'-P-C4' energy: -65.724
flat angles P-C4'-P energy: -37.849
tors. eta vs tors. theta energy: -77.209
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -961.588492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.588492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.042422 (E_RNA)
where:
Base-Base interactions energy: -667.406
where: short stacking energy: -273.662
Base-Backbone interact. energy: -2.178
local terms energy: -295.458140
where:
bonds (distance) C4'-P energy: -55.290
bonds (distance) P-C4' energy: -56.169
flat angles C4'-P-C4' energy: -66.209
flat angles P-C4'-P energy: -46.667
tors. eta vs tors. theta energy: -71.122
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -913.570791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.570791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.832835 (E_RNA)
where:
Base-Base interactions energy: -628.149
where: short stacking energy: -271.195
Base-Backbone interact. energy: -1.402
local terms energy: -286.281939
where:
bonds (distance) C4'-P energy: -58.944
bonds (distance) P-C4' energy: -52.932
flat angles C4'-P-C4' energy: -64.980
flat angles P-C4'-P energy: -39.704
tors. eta vs tors. theta energy: -69.722
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -830.297541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.297541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.691826 (E_RNA)
where:
Base-Base interactions energy: -556.195
where: short stacking energy: -249.247
Base-Backbone interact. energy: -2.010
local terms energy: -272.486854
where:
bonds (distance) C4'-P energy: -54.054
bonds (distance) P-C4' energy: -55.032
flat angles C4'-P-C4' energy: -63.859
flat angles P-C4'-P energy: -37.348
tors. eta vs tors. theta energy: -62.194
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -710.379464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.379464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.801290 (E_RNA)
where:
Base-Base interactions energy: -463.161
where: short stacking energy: -202.799
Base-Backbone interact. energy: -1.712
local terms energy: -245.928683
where:
bonds (distance) C4'-P energy: -56.289
bonds (distance) P-C4' energy: -55.276
flat angles C4'-P-C4' energy: -63.318
flat angles P-C4'-P energy: -42.054
tors. eta vs tors. theta energy: -28.992
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -772.419069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.419069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.429817 (E_RNA)
where:
Base-Base interactions energy: -539.361
where: short stacking energy: -252.878
Base-Backbone interact. energy: 1.530
local terms energy: -235.598691
where:
bonds (distance) C4'-P energy: -37.166
bonds (distance) P-C4' energy: -47.985
flat angles C4'-P-C4' energy: -60.366
flat angles P-C4'-P energy: -34.490
tors. eta vs tors. theta energy: -55.592
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: 9, replica: 7
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -703.037220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.037220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.589939 (E_RNA)
where:
Base-Base interactions energy: -474.683
where: short stacking energy: -213.140
Base-Backbone interact. energy: 5.402
local terms energy: -234.308310
where:
bonds (distance) C4'-P energy: -56.911
bonds (distance) P-C4' energy: -55.491
flat angles C4'-P-C4' energy: -46.660
flat angles P-C4'-P energy: -33.411
tors. eta vs tors. theta energy: -41.835
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -680.678661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.678661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.384039 (E_RNA)
where:
Base-Base interactions energy: -450.034
where: short stacking energy: -191.830
Base-Backbone interact. energy: 1.414
local terms energy: -232.763735
where:
bonds (distance) C4'-P energy: -53.986
bonds (distance) P-C4' energy: -56.462
flat angles C4'-P-C4' energy: -49.868
flat angles P-C4'-P energy: -35.816
tors. eta vs tors. theta energy: -36.632
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1066.177985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.177985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.284048 (E_RNA)
where:
Base-Base interactions energy: -746.556
where: short stacking energy: -290.568
Base-Backbone interact. energy: -0.297
local terms energy: -319.431103
where:
bonds (distance) C4'-P energy: -65.062
bonds (distance) P-C4' energy: -64.655
flat angles C4'-P-C4' energy: -69.455
flat angles P-C4'-P energy: -48.000
tors. eta vs tors. theta energy: -72.258
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1033.704723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.704723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.260062 (E_RNA)
where:
Base-Base interactions energy: -718.379
where: short stacking energy: -291.836
Base-Backbone interact. energy: -3.969
local terms energy: -311.912093
where:
bonds (distance) C4'-P energy: -58.328
bonds (distance) P-C4' energy: -67.433
flat angles C4'-P-C4' energy: -62.567
flat angles P-C4'-P energy: -43.351
tors. eta vs tors. theta energy: -80.233
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1008.929546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.929546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.809966 (E_RNA)
where:
Base-Base interactions energy: -691.231
where: short stacking energy: -306.174
Base-Backbone interact. energy: 0.454
local terms energy: -319.032342
where:
bonds (distance) C4'-P energy: -64.848
bonds (distance) P-C4' energy: -65.515
flat angles C4'-P-C4' energy: -61.549
flat angles P-C4'-P energy: -42.988
tors. eta vs tors. theta energy: -84.133
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -960.888524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.888524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.111670 (E_RNA)
where:
Base-Base interactions energy: -673.512
where: short stacking energy: -296.327
Base-Backbone interact. energy: -2.444
local terms energy: -288.155360
where:
bonds (distance) C4'-P energy: -60.335
bonds (distance) P-C4' energy: -57.595
flat angles C4'-P-C4' energy: -59.844
flat angles P-C4'-P energy: -35.602
tors. eta vs tors. theta energy: -74.780
Dist. restrs. and SS energy: 3.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -917.076318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.076318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.808444 (E_RNA)
where:
Base-Base interactions energy: -639.370
where: short stacking energy: -268.367
Base-Backbone interact. energy: 0.973
local terms energy: -279.411740
where:
bonds (distance) C4'-P energy: -49.716
bonds (distance) P-C4' energy: -55.171
flat angles C4'-P-C4' energy: -69.102
flat angles P-C4'-P energy: -38.558
tors. eta vs tors. theta energy: -66.865
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -837.780135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.780135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.806142 (E_RNA)
where:
Base-Base interactions energy: -571.304
where: short stacking energy: -252.690
Base-Backbone interact. energy: -0.746
local terms energy: -266.755947
where:
bonds (distance) C4'-P energy: -54.768
bonds (distance) P-C4' energy: -64.294
flat angles C4'-P-C4' energy: -57.493
flat angles P-C4'-P energy: -32.908
tors. eta vs tors. theta energy: -57.292
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -773.024754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.024754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.924276 (E_RNA)
where:
Base-Base interactions energy: -510.905
where: short stacking energy: -210.529
Base-Backbone interact. energy: -0.945
local terms energy: -262.074361
where:
bonds (distance) C4'-P energy: -63.374
bonds (distance) P-C4' energy: -61.259
flat angles C4'-P-C4' energy: -58.558
flat angles P-C4'-P energy: -36.033
tors. eta vs tors. theta energy: -42.850
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -704.475993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.475993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.283451 (E_RNA)
where:
Base-Base interactions energy: -476.978
where: short stacking energy: -207.068
Base-Backbone interact. energy: -0.205
local terms energy: -228.100158
where:
bonds (distance) C4'-P energy: -44.403
bonds (distance) P-C4' energy: -64.742
flat angles C4'-P-C4' energy: -52.119
flat angles P-C4'-P energy: -31.219
tors. eta vs tors. theta energy: -35.617
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -686.162355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.162355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.139782 (E_RNA)
where:
Base-Base interactions energy: -442.263
where: short stacking energy: -200.540
Base-Backbone interact. energy: -1.120
local terms energy: -243.757090
where:
bonds (distance) C4'-P energy: -56.144
bonds (distance) P-C4' energy: -50.431
flat angles C4'-P-C4' energy: -62.872
flat angles P-C4'-P energy: -35.658
tors. eta vs tors. theta energy: -38.652
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -647.790974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.790974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.185473 (E_RNA)
where:
Base-Base interactions energy: -424.988
where: short stacking energy: -175.454
Base-Backbone interact. energy: -1.812
local terms energy: -222.385151
where:
bonds (distance) C4'-P energy: -48.844
bonds (distance) P-C4' energy: -55.789
flat angles C4'-P-C4' energy: -58.019
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -33.890
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1074.705470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.705470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.059289 (E_RNA)
where:
Base-Base interactions energy: -736.117
where: short stacking energy: -303.818
Base-Backbone interact. energy: -1.085
local terms energy: -337.857254
where:
bonds (distance) C4'-P energy: -66.279
bonds (distance) P-C4' energy: -69.975
flat angles C4'-P-C4' energy: -72.501
flat angles P-C4'-P energy: -46.384
tors. eta vs tors. theta energy: -82.718
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -1040.969057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.969057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.072273 (E_RNA)
where:
Base-Base interactions energy: -722.740
where: short stacking energy: -313.437
Base-Backbone interact. energy: -1.687
local terms energy: -316.645194
where:
bonds (distance) C4'-P energy: -60.381
bonds (distance) P-C4' energy: -70.010
flat angles C4'-P-C4' energy: -66.868
flat angles P-C4'-P energy: -40.371
tors. eta vs tors. theta energy: -79.015
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1032.021414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.021414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.285569 (E_RNA)
where:
Base-Base interactions energy: -708.997
where: short stacking energy: -303.778
Base-Backbone interact. energy: -2.812
local terms energy: -320.476966
where:
bonds (distance) C4'-P energy: -57.825
bonds (distance) P-C4' energy: -65.656
flat angles C4'-P-C4' energy: -72.004
flat angles P-C4'-P energy: -39.153
tors. eta vs tors. theta energy: -85.839
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -925.879508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.879508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.512871 (E_RNA)
where:
Base-Base interactions energy: -613.114
where: short stacking energy: -267.012
Base-Backbone interact. energy: -1.257
local terms energy: -312.142190
where:
bonds (distance) C4'-P energy: -60.656
bonds (distance) P-C4' energy: -64.781
flat angles C4'-P-C4' energy: -69.383
flat angles P-C4'-P energy: -46.969
tors. eta vs tors. theta energy: -70.352
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -895.162950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.162950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.377472 (E_RNA)
where:
Base-Base interactions energy: -606.927
where: short stacking energy: -257.253
Base-Backbone interact. energy: 0.171
local terms energy: -288.620516
where:
bonds (distance) C4'-P energy: -57.161
bonds (distance) P-C4' energy: -62.548
flat angles C4'-P-C4' energy: -62.914
flat angles P-C4'-P energy: -44.594
tors. eta vs tors. theta energy: -61.403
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -833.968623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.968623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.330532 (E_RNA)
where:
Base-Base interactions energy: -563.160
where: short stacking energy: -260.539
Base-Backbone interact. energy: -0.931
local terms energy: -270.239475
where:
bonds (distance) C4'-P energy: -47.765
bonds (distance) P-C4' energy: -58.080
flat angles C4'-P-C4' energy: -63.255
flat angles P-C4'-P energy: -40.906
tors. eta vs tors. theta energy: -60.234
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -776.567290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.567290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.775872 (E_RNA)
where:
Base-Base interactions energy: -523.020
where: short stacking energy: -235.592
Base-Backbone interact. energy: -1.314
local terms energy: -252.442068
where:
bonds (distance) C4'-P energy: -52.683
bonds (distance) P-C4' energy: -53.459
flat angles C4'-P-C4' energy: -53.899
flat angles P-C4'-P energy: -34.921
tors. eta vs tors. theta energy: -57.480
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -687.844089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.844089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.236205 (E_RNA)
where:
Base-Base interactions energy: -469.427
where: short stacking energy: -194.989
Base-Backbone interact. energy: -2.206
local terms energy: -216.603051
where:
bonds (distance) C4'-P energy: -47.588
bonds (distance) P-C4' energy: -55.627
flat angles C4'-P-C4' energy: -62.927
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -26.940
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -695.636329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.636329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.300777 (E_RNA)
where:
Base-Base interactions energy: -453.855
where: short stacking energy: -196.419
Base-Backbone interact. energy: 2.576
local terms energy: -245.021365
where:
bonds (distance) C4'-P energy: -47.971
bonds (distance) P-C4' energy: -58.132
flat angles C4'-P-C4' energy: -51.495
flat angles P-C4'-P energy: -42.815
tors. eta vs tors. theta energy: -44.608
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -658.130100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.130100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.693457 (E_RNA)
where:
Base-Base interactions energy: -448.682
where: short stacking energy: -179.972
Base-Backbone interact. energy: -0.709
local terms energy: -209.302124
where:
bonds (distance) C4'-P energy: -41.423
bonds (distance) P-C4' energy: -50.338
flat angles C4'-P-C4' energy: -48.160
flat angles P-C4'-P energy: -35.012
tors. eta vs tors. theta energy: -34.369
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1059.735861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.735861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.807684 (E_RNA)
where:
Base-Base interactions energy: -750.894
where: short stacking energy: -305.846
Base-Backbone interact. energy: 0.613
local terms energy: -309.526081
where:
bonds (distance) C4'-P energy: -64.642
bonds (distance) P-C4' energy: -62.432
flat angles C4'-P-C4' energy: -72.249
flat angles P-C4'-P energy: -41.616
tors. eta vs tors. theta energy: -68.587
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1020.916494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.916494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.721956 (E_RNA)
where:
Base-Base interactions energy: -699.107
where: short stacking energy: -305.515
Base-Backbone interact. energy: -2.364
local terms energy: -320.250808
where:
bonds (distance) C4'-P energy: -62.507
bonds (distance) P-C4' energy: -67.725
flat angles C4'-P-C4' energy: -64.733
flat angles P-C4'-P energy: -45.479
tors. eta vs tors. theta energy: -79.807
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -1028.277514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.277514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.494687 (E_RNA)
where:
Base-Base interactions energy: -726.047
where: short stacking energy: -303.626
Base-Backbone interact. energy: -2.040
local terms energy: -300.407571
where:
bonds (distance) C4'-P energy: -52.722
bonds (distance) P-C4' energy: -58.812
flat angles C4'-P-C4' energy: -69.705
flat angles P-C4'-P energy: -44.155
tors. eta vs tors. theta energy: -75.013
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -928.991516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.991516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.284441 (E_RNA)
where:
Base-Base interactions energy: -645.683
where: short stacking energy: -268.442
Base-Backbone interact. energy: -0.725
local terms energy: -282.876646
where:
bonds (distance) C4'-P energy: -64.834
bonds (distance) P-C4' energy: -62.399
flat angles C4'-P-C4' energy: -58.495
flat angles P-C4'-P energy: -33.625
tors. eta vs tors. theta energy: -63.524
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -906.855194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.855194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.410923 (E_RNA)
where:
Base-Base interactions energy: -636.467
where: short stacking energy: -264.237
Base-Backbone interact. energy: -0.916
local terms energy: -270.028230
where:
bonds (distance) C4'-P energy: -48.568
bonds (distance) P-C4' energy: -59.484
flat angles C4'-P-C4' energy: -60.063
flat angles P-C4'-P energy: -44.378
tors. eta vs tors. theta energy: -57.536
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -796.908739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.908739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.317894 (E_RNA)
where:
Base-Base interactions energy: -554.370
where: short stacking energy: -239.884
Base-Backbone interact. energy: -2.885
local terms energy: -240.062857
where:
bonds (distance) C4'-P energy: -56.068
bonds (distance) P-C4' energy: -51.774
flat angles C4'-P-C4' energy: -50.384
flat angles P-C4'-P energy: -30.062
tors. eta vs tors. theta energy: -51.776
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -736.899324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.899324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.214971 (E_RNA)
where:
Base-Base interactions energy: -510.055
where: short stacking energy: -228.698
Base-Backbone interact. energy: -0.834
local terms energy: -226.326276
where:
bonds (distance) C4'-P energy: -48.380
bonds (distance) P-C4' energy: -47.854
flat angles C4'-P-C4' energy: -41.833
flat angles P-C4'-P energy: -41.556
tors. eta vs tors. theta energy: -46.702
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -760.929426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.929426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.156009 (E_RNA)
where:
Base-Base interactions energy: -517.916
where: short stacking energy: -230.624
Base-Backbone interact. energy: -1.426
local terms energy: -242.813979
where:
bonds (distance) C4'-P energy: -46.627
bonds (distance) P-C4' energy: -54.013
flat angles C4'-P-C4' energy: -57.028
flat angles P-C4'-P energy: -38.883
tors. eta vs tors. theta energy: -46.263
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -683.088018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.088018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.787132 (E_RNA)
where:
Base-Base interactions energy: -445.674
where: short stacking energy: -201.507
Base-Backbone interact. energy: -2.137
local terms energy: -235.975634
where:
bonds (distance) C4'-P energy: -38.922
bonds (distance) P-C4' energy: -55.210
flat angles C4'-P-C4' energy: -60.127
flat angles P-C4'-P energy: -42.721
tors. eta vs tors. theta energy: -38.996
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -651.877341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.877341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.140704 (E_RNA)
where:
Base-Base interactions energy: -443.267
where: short stacking energy: -181.933
Base-Backbone interact. energy: -0.982
local terms energy: -208.891144
where:
bonds (distance) C4'-P energy: -48.205
bonds (distance) P-C4' energy: -62.397
flat angles C4'-P-C4' energy: -43.413
flat angles P-C4'-P energy: -28.230
tors. eta vs tors. theta energy: -26.646
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1075.949638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.949638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.496065 (E_RNA)
where:
Base-Base interactions energy: -749.224
where: short stacking energy: -305.457
Base-Backbone interact. energy: 0.010
local terms energy: -327.281539
where:
bonds (distance) C4'-P energy: -65.283
bonds (distance) P-C4' energy: -61.478
flat angles C4'-P-C4' energy: -78.768
flat angles P-C4'-P energy: -43.965
tors. eta vs tors. theta energy: -77.788
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -1059.157766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.157766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.401581 (E_RNA)
where:
Base-Base interactions energy: -737.696
where: short stacking energy: -324.183
Base-Backbone interact. energy: -0.033
local terms energy: -321.672926
where:
bonds (distance) C4'-P energy: -61.844
bonds (distance) P-C4' energy: -61.798
flat angles C4'-P-C4' energy: -63.054
flat angles P-C4'-P energy: -43.038
tors. eta vs tors. theta energy: -91.939
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -1009.773112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.773112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.347287 (E_RNA)
where:
Base-Base interactions energy: -693.711
where: short stacking energy: -305.800
Base-Backbone interact. energy: -0.580
local terms energy: -316.056173
where:
bonds (distance) C4'-P energy: -60.391
bonds (distance) P-C4' energy: -62.970
flat angles C4'-P-C4' energy: -58.266
flat angles P-C4'-P energy: -47.081
tors. eta vs tors. theta energy: -87.348
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -915.721678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.721678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.344482 (E_RNA)
where:
Base-Base interactions energy: -635.722
where: short stacking energy: -253.606
Base-Backbone interact. energy: 1.356
local terms energy: -281.978444
where:
bonds (distance) C4'-P energy: -55.097
bonds (distance) P-C4' energy: -59.168
flat angles C4'-P-C4' energy: -62.403
flat angles P-C4'-P energy: -45.159
tors. eta vs tors. theta energy: -60.151
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -899.442251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.442251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.872821 (E_RNA)
where:
Base-Base interactions energy: -617.954
where: short stacking energy: -261.138
Base-Backbone interact. energy: -0.312
local terms energy: -281.606552
where:
bonds (distance) C4'-P energy: -50.663
bonds (distance) P-C4' energy: -65.657
flat angles C4'-P-C4' energy: -64.431
flat angles P-C4'-P energy: -41.731
tors. eta vs tors. theta energy: -59.125
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -796.639732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.639732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.133232 (E_RNA)
where:
Base-Base interactions energy: -542.572
where: short stacking energy: -228.468
Base-Backbone interact. energy: -0.532
local terms energy: -254.029717
where:
bonds (distance) C4'-P energy: -48.920
bonds (distance) P-C4' energy: -64.058
flat angles C4'-P-C4' energy: -56.235
flat angles P-C4'-P energy: -37.206
tors. eta vs tors. theta energy: -47.610
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -770.880658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.880658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.700900 (E_RNA)
where:
Base-Base interactions energy: -527.458
where: short stacking energy: -234.658
Base-Backbone interact. energy: -1.667
local terms energy: -242.575140
where:
bonds (distance) C4'-P energy: -46.832
bonds (distance) P-C4' energy: -53.311
flat angles C4'-P-C4' energy: -59.139
flat angles P-C4'-P energy: -38.335
tors. eta vs tors. theta energy: -44.959
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -737.480320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.480320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.210494 (E_RNA)
where:
Base-Base interactions energy: -494.256
where: short stacking energy: -206.744
Base-Backbone interact. energy: 0.957
local terms energy: -244.911024
where:
bonds (distance) C4'-P energy: -59.931
bonds (distance) P-C4' energy: -54.198
flat angles C4'-P-C4' energy: -61.212
flat angles P-C4'-P energy: -35.452
tors. eta vs tors. theta energy: -34.117
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -691.360824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.360824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.545341 (E_RNA)
where:
Base-Base interactions energy: -463.708
where: short stacking energy: -195.726
Base-Backbone interact. energy: -0.733
local terms energy: -227.104314
where:
bonds (distance) C4'-P energy: -46.357
bonds (distance) P-C4' energy: -56.569
flat angles C4'-P-C4' energy: -49.970
flat angles P-C4'-P energy: -41.819
tors. eta vs tors. theta energy: -32.389
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -645.793007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.793007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.984811 (E_RNA)
where:
Base-Base interactions energy: -420.541
where: short stacking energy: -171.287
Base-Backbone interact. energy: -1.821
local terms energy: -224.622348
where:
bonds (distance) C4'-P energy: -53.967
bonds (distance) P-C4' energy: -55.791
flat angles C4'-P-C4' energy: -53.485
flat angles P-C4'-P energy: -34.628
tors. eta vs tors. theta energy: -26.752
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1078.299306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.299306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.744858 (E_RNA)
where:
Base-Base interactions energy: -751.549
where: short stacking energy: -322.193
Base-Backbone interact. energy: -4.551
local terms energy: -322.645512
where:
bonds (distance) C4'-P energy: -65.152
bonds (distance) P-C4' energy: -59.645
flat angles C4'-P-C4' energy: -72.609
flat angles P-C4'-P energy: -41.878
tors. eta vs tors. theta energy: -83.361
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -1041.031930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.031930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.593646 (E_RNA)
where:
Base-Base interactions energy: -720.213
where: short stacking energy: -295.687
Base-Backbone interact. energy: 2.125
local terms energy: -323.505754
where:
bonds (distance) C4'-P energy: -60.592
bonds (distance) P-C4' energy: -64.799
flat angles C4'-P-C4' energy: -73.651
flat angles P-C4'-P energy: -51.599
tors. eta vs tors. theta energy: -72.865
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -973.021401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.021401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.216636 (E_RNA)
where:
Base-Base interactions energy: -676.915
where: short stacking energy: -295.638
Base-Backbone interact. energy: 0.203
local terms energy: -296.505152
where:
bonds (distance) C4'-P energy: -59.666
bonds (distance) P-C4' energy: -61.566
flat angles C4'-P-C4' energy: -63.410
flat angles P-C4'-P energy: -42.496
tors. eta vs tors. theta energy: -69.367
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -937.760250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.760250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.127233 (E_RNA)
where:
Base-Base interactions energy: -657.108
where: short stacking energy: -286.248
Base-Backbone interact. energy: -0.693
local terms energy: -280.326770
where:
bonds (distance) C4'-P energy: -51.096
bonds (distance) P-C4' energy: -56.087
flat angles C4'-P-C4' energy: -67.212
flat angles P-C4'-P energy: -41.727
tors. eta vs tors. theta energy: -64.206
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -880.787235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.787235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.517332 (E_RNA)
where:
Base-Base interactions energy: -620.613
where: short stacking energy: -281.612
Base-Backbone interact. energy: -2.220
local terms energy: -258.683996
where:
bonds (distance) C4'-P energy: -45.835
bonds (distance) P-C4' energy: -56.300
flat angles C4'-P-C4' energy: -61.505
flat angles P-C4'-P energy: -41.653
tors. eta vs tors. theta energy: -53.390
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -798.868196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.868196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.249184 (E_RNA)
where:
Base-Base interactions energy: -535.081
where: short stacking energy: -226.549
Base-Backbone interact. energy: -1.061
local terms energy: -264.106979
where:
bonds (distance) C4'-P energy: -50.034
bonds (distance) P-C4' energy: -62.221
flat angles C4'-P-C4' energy: -61.332
flat angles P-C4'-P energy: -40.192
tors. eta vs tors. theta energy: -50.327
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -759.769104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.769104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.378100 (E_RNA)
where:
Base-Base interactions energy: -510.528
where: short stacking energy: -218.303
Base-Backbone interact. energy: -0.722
local terms energy: -249.127716
where:
bonds (distance) C4'-P energy: -59.222
bonds (distance) P-C4' energy: -59.392
flat angles C4'-P-C4' energy: -52.258
flat angles P-C4'-P energy: -33.669
tors. eta vs tors. theta energy: -44.586
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -715.032326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.521023 (E_RNA)
where:
Base-Base interactions energy: -488.869
where: short stacking energy: -210.439
Base-Backbone interact. energy: -0.131
local terms energy: -226.520597
where:
bonds (distance) C4'-P energy: -55.770
bonds (distance) P-C4' energy: -50.470
flat angles C4'-P-C4' energy: -52.701
flat angles P-C4'-P energy: -33.087
tors. eta vs tors. theta energy: -34.491
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -677.491168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.491168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.951888 (E_RNA)
where:
Base-Base interactions energy: -453.421
where: short stacking energy: -195.427
Base-Backbone interact. energy: -0.429
local terms energy: -224.101702
where:
bonds (distance) C4'-P energy: -56.556
bonds (distance) P-C4' energy: -40.954
flat angles C4'-P-C4' energy: -54.412
flat angles P-C4'-P energy: -30.043
tors. eta vs tors. theta energy: -42.135
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -668.313991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.313991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.025417 (E_RNA)
where:
Base-Base interactions energy: -446.877
where: short stacking energy: -198.828
Base-Backbone interact. energy: -1.304
local terms energy: -220.844855
where:
bonds (distance) C4'-P energy: -57.228
bonds (distance) P-C4' energy: -51.819
flat angles C4'-P-C4' energy: -49.529
flat angles P-C4'-P energy: -19.579
tors. eta vs tors. theta energy: -42.689
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1082.992838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.992838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.618214 (E_RNA)
where:
Base-Base interactions energy: -760.069
where: short stacking energy: -318.078
Base-Backbone interact. energy: 0.174
local terms energy: -323.723452
where:
bonds (distance) C4'-P energy: -61.482
bonds (distance) P-C4' energy: -59.094
flat angles C4'-P-C4' energy: -69.362
flat angles P-C4'-P energy: -45.311
tors. eta vs tors. theta energy: -88.474
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -1066.787419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.787419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.923839 (E_RNA)
where:
Base-Base interactions energy: -755.293
where: short stacking energy: -301.127
Base-Backbone interact. energy: -0.443
local terms energy: -311.187803
where:
bonds (distance) C4'-P energy: -60.734
bonds (distance) P-C4' energy: -61.106
flat angles C4'-P-C4' energy: -65.567
flat angles P-C4'-P energy: -43.622
tors. eta vs tors. theta energy: -80.159
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -983.936721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.936721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.377300 (E_RNA)
where:
Base-Base interactions energy: -700.373
where: short stacking energy: -296.601
Base-Backbone interact. energy: -1.341
local terms energy: -282.662813
where:
bonds (distance) C4'-P energy: -53.337
bonds (distance) P-C4' energy: -60.615
flat angles C4'-P-C4' energy: -65.079
flat angles P-C4'-P energy: -32.885
tors. eta vs tors. theta energy: -70.747
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -912.995383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.995383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.821073 (E_RNA)
where:
Base-Base interactions energy: -625.048
where: short stacking energy: -271.850
Base-Backbone interact. energy: -1.154
local terms energy: -289.619907
where:
bonds (distance) C4'-P energy: -62.298
bonds (distance) P-C4' energy: -60.837
flat angles C4'-P-C4' energy: -62.229
flat angles P-C4'-P energy: -35.553
tors. eta vs tors. theta energy: -68.703
Dist. restrs. and SS energy: 2.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -936.285176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.285176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.598150 (E_RNA)
where:
Base-Base interactions energy: -646.912
where: short stacking energy: -260.002
Base-Backbone interact. energy: -1.095
local terms energy: -288.591265
where:
bonds (distance) C4'-P energy: -52.124
bonds (distance) P-C4' energy: -57.678
flat angles C4'-P-C4' energy: -66.575
flat angles P-C4'-P energy: -47.668
tors. eta vs tors. theta energy: -64.547
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -817.461902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.461902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.877540 (E_RNA)
where:
Base-Base interactions energy: -540.496
where: short stacking energy: -221.073
Base-Backbone interact. energy: -1.374
local terms energy: -276.007483
where:
bonds (distance) C4'-P energy: -59.342
bonds (distance) P-C4' energy: -69.792
flat angles C4'-P-C4' energy: -64.553
flat angles P-C4'-P energy: -35.181
tors. eta vs tors. theta energy: -47.139
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -777.193517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.193517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.382653 (E_RNA)
where:
Base-Base interactions energy: -527.106
where: short stacking energy: -221.060
Base-Backbone interact. energy: -0.140
local terms energy: -251.136656
where:
bonds (distance) C4'-P energy: -46.801
bonds (distance) P-C4' energy: -57.117
flat angles C4'-P-C4' energy: -57.429
flat angles P-C4'-P energy: -39.205
tors. eta vs tors. theta energy: -50.585
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -706.478499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.478499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.579953 (E_RNA)
where:
Base-Base interactions energy: -451.227
where: short stacking energy: -187.151
Base-Backbone interact. energy: -0.415
local terms energy: -254.937904
where:
bonds (distance) C4'-P energy: -61.957
bonds (distance) P-C4' energy: -56.007
flat angles C4'-P-C4' energy: -56.395
flat angles P-C4'-P energy: -35.688
tors. eta vs tors. theta energy: -44.891
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -665.427783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.427783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.071557 (E_RNA)
where:
Base-Base interactions energy: -424.438
where: short stacking energy: -180.320
Base-Backbone interact. energy: -0.216
local terms energy: -241.416844
where:
bonds (distance) C4'-P energy: -51.064
bonds (distance) P-C4' energy: -58.823
flat angles C4'-P-C4' energy: -63.796
flat angles P-C4'-P energy: -37.266
tors. eta vs tors. theta energy: -30.467
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -662.067738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.067738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.469951 (E_RNA)
where:
Base-Base interactions energy: -447.185
where: short stacking energy: -185.704
Base-Backbone interact. energy: 0.066
local terms energy: -215.351408
where:
bonds (distance) C4'-P energy: -44.542
bonds (distance) P-C4' energy: -55.355
flat angles C4'-P-C4' energy: -49.413
flat angles P-C4'-P energy: -37.152
tors. eta vs tors. theta energy: -28.889
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1076.930362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.930362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.629668 (E_RNA)
where:
Base-Base interactions energy: -747.309
where: short stacking energy: -309.546
Base-Backbone interact. energy: -1.369
local terms energy: -330.952021
where:
bonds (distance) C4'-P energy: -61.396
bonds (distance) P-C4' energy: -71.756
flat angles C4'-P-C4' energy: -68.759
flat angles P-C4'-P energy: -45.882
tors. eta vs tors. theta energy: -83.159
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1049.646144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.646144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.925603 (E_RNA)
where:
Base-Base interactions energy: -741.308
where: short stacking energy: -307.267
Base-Backbone interact. energy: -1.948
local terms energy: -306.669629
where:
bonds (distance) C4'-P energy: -56.476
bonds (distance) P-C4' energy: -57.681
flat angles C4'-P-C4' energy: -74.203
flat angles P-C4'-P energy: -40.479
tors. eta vs tors. theta energy: -77.831
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -984.264551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.264551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.556734 (E_RNA)
where:
Base-Base interactions energy: -691.139
where: short stacking energy: -290.251
Base-Backbone interact. energy: -1.726
local terms energy: -291.691578
where:
bonds (distance) C4'-P energy: -61.629
bonds (distance) P-C4' energy: -59.648
flat angles C4'-P-C4' energy: -68.723
flat angles P-C4'-P energy: -33.363
tors. eta vs tors. theta energy: -68.328
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -909.301762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.301762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.049881 (E_RNA)
where:
Base-Base interactions energy: -626.614
where: short stacking energy: -267.505
Base-Backbone interact. energy: -1.748
local terms energy: -283.688470
where:
bonds (distance) C4'-P energy: -59.616
bonds (distance) P-C4' energy: -61.560
flat angles C4'-P-C4' energy: -64.280
flat angles P-C4'-P energy: -40.995
tors. eta vs tors. theta energy: -57.238
Dist. restrs. and SS energy: 2.748 (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: 9
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -899.688004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.688004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.025908 (E_RNA)
where:
Base-Base interactions energy: -605.783
where: short stacking energy: -269.989
Base-Backbone interact. energy: -1.290
local terms energy: -292.953243
where:
bonds (distance) C4'-P energy: -61.655
bonds (distance) P-C4' energy: -49.873
flat angles C4'-P-C4' energy: -64.302
flat angles P-C4'-P energy: -46.751
tors. eta vs tors. theta energy: -70.373
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -790.065037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.065037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.502386 (E_RNA)
where:
Base-Base interactions energy: -510.398
where: short stacking energy: -219.565
Base-Backbone interact. energy: -1.400
local terms energy: -278.704858
where:
bonds (distance) C4'-P energy: -56.797
bonds (distance) P-C4' energy: -55.685
flat angles C4'-P-C4' energy: -68.642
flat angles P-C4'-P energy: -42.751
tors. eta vs tors. theta energy: -54.830
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -773.138929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.138929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.750142 (E_RNA)
where:
Base-Base interactions energy: -542.078
where: short stacking energy: -223.918
Base-Backbone interact. energy: 1.914
local terms energy: -233.586911
where:
bonds (distance) C4'-P energy: -44.364
bonds (distance) P-C4' energy: -52.403
flat angles C4'-P-C4' energy: -57.932
flat angles P-C4'-P energy: -45.872
tors. eta vs tors. theta energy: -33.016
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -694.681017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.681017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.951867 (E_RNA)
where:
Base-Base interactions energy: -465.166
where: short stacking energy: -210.114
Base-Backbone interact. energy: -2.329
local terms energy: -228.456312
where:
bonds (distance) C4'-P energy: -54.402
bonds (distance) P-C4' energy: -47.703
flat angles C4'-P-C4' energy: -59.619
flat angles P-C4'-P energy: -26.569
tors. eta vs tors. theta energy: -40.162
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -676.537748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.537748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.141603 (E_RNA)
where:
Base-Base interactions energy: -456.365
where: short stacking energy: -219.603
Base-Backbone interact. energy: -0.534
local terms energy: -222.242663
where:
bonds (distance) C4'-P energy: -51.816
bonds (distance) P-C4' energy: -51.048
flat angles C4'-P-C4' energy: -49.149
flat angles P-C4'-P energy: -26.996
tors. eta vs tors. theta energy: -43.233
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -665.306180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.306180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.194923 (E_RNA)
where:
Base-Base interactions energy: -450.524
where: short stacking energy: -190.837
Base-Backbone interact. energy: 4.775
local terms energy: -220.446675
where:
bonds (distance) C4'-P energy: -49.928
bonds (distance) P-C4' energy: -54.533
flat angles C4'-P-C4' energy: -48.121
flat angles P-C4'-P energy: -30.305
tors. eta vs tors. theta energy: -37.560
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -1081.248201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.248201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.849703 (E_RNA)
where:
Base-Base interactions energy: -770.286
where: short stacking energy: -319.788
Base-Backbone interact. energy: 1.632
local terms energy: -315.195780
where:
bonds (distance) C4'-P energy: -51.139
bonds (distance) P-C4' energy: -64.706
flat angles C4'-P-C4' energy: -65.460
flat angles P-C4'-P energy: -52.082
tors. eta vs tors. theta energy: -81.809
Dist. restrs. and SS energy: 2.602 (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: 6
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -1026.351163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.351163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.636613 (E_RNA)
where:
Base-Base interactions energy: -714.569
where: short stacking energy: -314.808
Base-Backbone interact. energy: -2.430
local terms energy: -309.637360
where:
bonds (distance) C4'-P energy: -66.415
bonds (distance) P-C4' energy: -54.992
flat angles C4'-P-C4' energy: -72.246
flat angles P-C4'-P energy: -30.527
tors. eta vs tors. theta energy: -85.457
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -1037.706422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.706422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.021232 (E_RNA)
where:
Base-Base interactions energy: -714.704
where: short stacking energy: -315.994
Base-Backbone interact. energy: -0.539
local terms energy: -322.778458
where:
bonds (distance) C4'-P energy: -54.263
bonds (distance) P-C4' energy: -57.139
flat angles C4'-P-C4' energy: -73.620
flat angles P-C4'-P energy: -48.577
tors. eta vs tors. theta energy: -89.180
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -923.212427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.212427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.683410 (E_RNA)
where:
Base-Base interactions energy: -643.649
where: short stacking energy: -275.044
Base-Backbone interact. energy: -0.551
local terms energy: -279.483864
where:
bonds (distance) C4'-P energy: -49.387
bonds (distance) P-C4' energy: -62.364
flat angles C4'-P-C4' energy: -65.009
flat angles P-C4'-P energy: -33.084
tors. eta vs tors. theta energy: -69.640
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -886.208010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.208010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.843137 (E_RNA)
where:
Base-Base interactions energy: -616.834
where: short stacking energy: -269.505
Base-Backbone interact. energy: -4.065
local terms energy: -265.944232
where:
bonds (distance) C4'-P energy: -55.471
bonds (distance) P-C4' energy: -52.100
flat angles C4'-P-C4' energy: -63.201
flat angles P-C4'-P energy: -45.849
tors. eta vs tors. theta energy: -49.323
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -853.952126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.952126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.964204 (E_RNA)
where:
Base-Base interactions energy: -594.582
where: short stacking energy: -242.032
Base-Backbone interact. energy: 0.326
local terms energy: -260.707953
where:
bonds (distance) C4'-P energy: -59.348
bonds (distance) P-C4' energy: -62.280
flat angles C4'-P-C4' energy: -56.574
flat angles P-C4'-P energy: -33.499
tors. eta vs tors. theta energy: -49.007
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: 7, replica: 10
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -726.866095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.866095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.363494 (E_RNA)
where:
Base-Base interactions energy: -482.700
where: short stacking energy: -213.178
Base-Backbone interact. energy: -1.052
local terms energy: -243.611708
where:
bonds (distance) C4'-P energy: -55.172
bonds (distance) P-C4' energy: -52.719
flat angles C4'-P-C4' energy: -66.820
flat angles P-C4'-P energy: -26.776
tors. eta vs tors. theta energy: -42.125
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -704.476394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.476394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.735899 (E_RNA)
where:
Base-Base interactions energy: -463.703
where: short stacking energy: -193.707
Base-Backbone interact. energy: 2.827
local terms energy: -243.859621
where:
bonds (distance) C4'-P energy: -52.961
bonds (distance) P-C4' energy: -53.865
flat angles C4'-P-C4' energy: -64.436
flat angles P-C4'-P energy: -38.722
tors. eta vs tors. theta energy: -33.876
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -678.410437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.410437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.943437 (E_RNA)
where:
Base-Base interactions energy: -463.549
where: short stacking energy: -182.369
Base-Backbone interact. energy: -1.639
local terms energy: -213.755107
where:
bonds (distance) C4'-P energy: -50.596
bonds (distance) P-C4' energy: -55.474
flat angles C4'-P-C4' energy: -55.459
flat angles P-C4'-P energy: -28.144
tors. eta vs tors. theta energy: -24.081
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -652.139142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.139142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.635932 (E_RNA)
where:
Base-Base interactions energy: -441.520
where: short stacking energy: -183.732
Base-Backbone interact. energy: -1.812
local terms energy: -209.304373
where:
bonds (distance) C4'-P energy: -57.209
bonds (distance) P-C4' energy: -43.446
flat angles C4'-P-C4' energy: -50.375
flat angles P-C4'-P energy: -24.271
tors. eta vs tors. theta energy: -34.004
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -1083.840761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.840761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.473576 (E_RNA)
where:
Base-Base interactions energy: -760.663
where: short stacking energy: -317.440
Base-Backbone interact. energy: 1.560
local terms energy: -325.371228
where:
bonds (distance) C4'-P energy: -58.735
bonds (distance) P-C4' energy: -67.571
flat angles C4'-P-C4' energy: -72.443
flat angles P-C4'-P energy: -45.511
tors. eta vs tors. theta energy: -81.112
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -1049.328983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.328983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.050840 (E_RNA)
where:
Base-Base interactions energy: -731.988
where: short stacking energy: -319.350
Base-Backbone interact. energy: -1.971
local terms energy: -316.091783
where:
bonds (distance) C4'-P energy: -69.935
bonds (distance) P-C4' energy: -52.096
flat angles C4'-P-C4' energy: -70.600
flat angles P-C4'-P energy: -41.541
tors. eta vs tors. theta energy: -81.919
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -1029.064628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.064628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.459852 (E_RNA)
where:
Base-Base interactions energy: -715.286
where: short stacking energy: -315.095
Base-Backbone interact. energy: 1.267
local terms energy: -315.441091
where:
bonds (distance) C4'-P energy: -62.688
bonds (distance) P-C4' energy: -51.867
flat angles C4'-P-C4' energy: -68.055
flat angles P-C4'-P energy: -47.914
tors. eta vs tors. theta energy: -84.918
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -933.577942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.577942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.902954 (E_RNA)
where:
Base-Base interactions energy: -661.519
where: short stacking energy: -258.280
Base-Backbone interact. energy: 2.436
local terms energy: -277.819351
where:
bonds (distance) C4'-P energy: -54.193
bonds (distance) P-C4' energy: -64.213
flat angles C4'-P-C4' energy: -61.163
flat angles P-C4'-P energy: -36.440
tors. eta vs tors. theta energy: -61.810
Dist. restrs. and SS energy: 3.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -889.227901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.827901 (E_RNA)
where:
Base-Base interactions energy: -606.253
where: short stacking energy: -269.096
Base-Backbone interact. energy: 2.098
local terms energy: -285.672924
where:
bonds (distance) C4'-P energy: -62.657
bonds (distance) P-C4' energy: -61.057
flat angles C4'-P-C4' energy: -64.927
flat angles P-C4'-P energy: -38.317
tors. eta vs tors. theta energy: -58.715
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -876.687083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.687083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.042550 (E_RNA)
where:
Base-Base interactions energy: -603.879
where: short stacking energy: -258.906
Base-Backbone interact. energy: 0.070
local terms energy: -274.233700
where:
bonds (distance) C4'-P energy: -54.398
bonds (distance) P-C4' energy: -58.905
flat angles C4'-P-C4' energy: -59.630
flat angles P-C4'-P energy: -37.562
tors. eta vs tors. theta energy: -63.739
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -738.400342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.400342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.219548 (E_RNA)
where:
Base-Base interactions energy: -482.958
where: short stacking energy: -199.804
Base-Backbone interact. energy: -0.712
local terms energy: -256.549857
where:
bonds (distance) C4'-P energy: -58.096
bonds (distance) P-C4' energy: -60.838
flat angles C4'-P-C4' energy: -70.668
flat angles P-C4'-P energy: -28.175
tors. eta vs tors. theta energy: -38.772
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -701.493076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.493076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.959269 (E_RNA)
where:
Base-Base interactions energy: -486.368
where: short stacking energy: -226.255
Base-Backbone interact. energy: 0.660
local terms energy: -216.251313
where:
bonds (distance) C4'-P energy: -41.876
bonds (distance) P-C4' energy: -53.888
flat angles C4'-P-C4' energy: -52.969
flat angles P-C4'-P energy: -34.649
tors. eta vs tors. theta energy: -32.869
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -689.896031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.896031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.595038 (E_RNA)
where:
Base-Base interactions energy: -465.482
where: short stacking energy: -197.411
Base-Backbone interact. energy: -1.000
local terms energy: -224.113010
where:
bonds (distance) C4'-P energy: -64.259
bonds (distance) P-C4' energy: -42.847
flat angles C4'-P-C4' energy: -52.262
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -40.711
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -638.548958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.548958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.255463 (E_RNA)
where:
Base-Base interactions energy: -433.036
where: short stacking energy: -186.329
Base-Backbone interact. energy: 2.011
local terms energy: -208.230870
where:
bonds (distance) C4'-P energy: -52.465
bonds (distance) P-C4' energy: -51.133
flat angles C4'-P-C4' energy: -47.627
flat angles P-C4'-P energy: -32.942
tors. eta vs tors. theta energy: -24.065
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -1079.671922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.671922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.095856 (E_RNA)
where:
Base-Base interactions energy: -762.995
where: short stacking energy: -317.037
Base-Backbone interact. energy: -1.208
local terms energy: -315.893020
where:
bonds (distance) C4'-P energy: -66.214
bonds (distance) P-C4' energy: -53.770
flat angles C4'-P-C4' energy: -75.787
flat angles P-C4'-P energy: -41.921
tors. eta vs tors. theta energy: -78.201
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -1049.311796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.311796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.648433 (E_RNA)
where:
Base-Base interactions energy: -721.354
where: short stacking energy: -295.461
Base-Backbone interact. energy: -4.688
local terms energy: -323.606289
where:
bonds (distance) C4'-P energy: -65.227
bonds (distance) P-C4' energy: -66.745
flat angles C4'-P-C4' energy: -75.150
flat angles P-C4'-P energy: -36.617
tors. eta vs tors. theta energy: -79.867
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -1005.863532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.863532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.070931 (E_RNA)
where:
Base-Base interactions energy: -710.505
where: short stacking energy: -296.069
Base-Backbone interact. energy: 2.256
local terms energy: -297.821645
where:
bonds (distance) C4'-P energy: -57.763
bonds (distance) P-C4' energy: -59.558
flat angles C4'-P-C4' energy: -66.596
flat angles P-C4'-P energy: -32.632
tors. eta vs tors. theta energy: -81.273
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -925.110870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.110870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.701267 (E_RNA)
where:
Base-Base interactions energy: -631.428
where: short stacking energy: -263.691
Base-Backbone interact. energy: -0.833
local terms energy: -296.440295
where:
bonds (distance) C4'-P energy: -52.812
bonds (distance) P-C4' energy: -60.563
flat angles C4'-P-C4' energy: -68.083
flat angles P-C4'-P energy: -46.188
tors. eta vs tors. theta energy: -68.794
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -908.123041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.123041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.792993 (E_RNA)
where:
Base-Base interactions energy: -627.246
where: short stacking energy: -266.623
Base-Backbone interact. energy: -3.265
local terms energy: -279.282561
where:
bonds (distance) C4'-P energy: -58.893
bonds (distance) P-C4' energy: -55.269
flat angles C4'-P-C4' energy: -60.924
flat angles P-C4'-P energy: -40.627
tors. eta vs tors. theta energy: -63.569
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -849.128822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.128822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.927197 (E_RNA)
where:
Base-Base interactions energy: -574.819
where: short stacking energy: -245.161
Base-Backbone interact. energy: 2.737
local terms energy: -277.845496
where:
bonds (distance) C4'-P energy: -66.244
bonds (distance) P-C4' energy: -58.747
flat angles C4'-P-C4' energy: -62.172
flat angles P-C4'-P energy: -33.614
tors. eta vs tors. theta energy: -57.068
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -711.732152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.732152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.508683 (E_RNA)
where:
Base-Base interactions energy: -468.403
where: short stacking energy: -208.514
Base-Backbone interact. energy: -1.113
local terms energy: -242.992516
where:
bonds (distance) C4'-P energy: -56.717
bonds (distance) P-C4' energy: -56.836
flat angles C4'-P-C4' energy: -51.076
flat angles P-C4'-P energy: -44.271
tors. eta vs tors. theta energy: -34.093
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -701.233344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.233344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.206615 (E_RNA)
where:
Base-Base interactions energy: -480.652
where: short stacking energy: -194.342
Base-Backbone interact. energy: 3.985
local terms energy: -225.539915
where:
bonds (distance) C4'-P energy: -46.617
bonds (distance) P-C4' energy: -59.228
flat angles C4'-P-C4' energy: -55.562
flat angles P-C4'-P energy: -30.062
tors. eta vs tors. theta energy: -34.072
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -684.846574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.846574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.410784 (E_RNA)
where:
Base-Base interactions energy: -461.707
where: short stacking energy: -208.511
Base-Backbone interact. energy: -1.328
local terms energy: -222.376004
where:
bonds (distance) C4'-P energy: -48.066
bonds (distance) P-C4' energy: -52.422
flat angles C4'-P-C4' energy: -55.370
flat angles P-C4'-P energy: -33.110
tors. eta vs tors. theta energy: -33.407
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -650.567705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.567705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.993399 (E_RNA)
where:
Base-Base interactions energy: -455.580
where: short stacking energy: -190.430
Base-Backbone interact. energy: 4.536
local terms energy: -199.949865
where:
bonds (distance) C4'-P energy: -57.928
bonds (distance) P-C4' energy: -42.568
flat angles C4'-P-C4' energy: -44.058
flat angles P-C4'-P energy: -26.495
tors. eta vs tors. theta energy: -28.900
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -1035.661696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.661696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.878418 (E_RNA)
where:
Base-Base interactions energy: -707.250
where: short stacking energy: -304.409
Base-Backbone interact. energy: -2.808
local terms energy: -325.819770
where:
bonds (distance) C4'-P energy: -68.415
bonds (distance) P-C4' energy: -63.439
flat angles C4'-P-C4' energy: -69.765
flat angles P-C4'-P energy: -50.183
tors. eta vs tors. theta energy: -74.017
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -1072.289307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.289307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.489135 (E_RNA)
where:
Base-Base interactions energy: -746.695
where: short stacking energy: -292.338
Base-Backbone interact. energy: -1.270
local terms energy: -324.524772
where:
bonds (distance) C4'-P energy: -67.689
bonds (distance) P-C4' energy: -69.033
flat angles C4'-P-C4' energy: -69.023
flat angles P-C4'-P energy: -43.982
tors. eta vs tors. theta energy: -74.798
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -1037.830042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.830042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.456652 (E_RNA)
where:
Base-Base interactions energy: -708.817
where: short stacking energy: -309.070
Base-Backbone interact. energy: -1.815
local terms energy: -327.825037
where:
bonds (distance) C4'-P energy: -64.232
bonds (distance) P-C4' energy: -71.099
flat angles C4'-P-C4' energy: -78.756
flat angles P-C4'-P energy: -26.456
tors. eta vs tors. theta energy: -87.282
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -939.402663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.402663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.831774 (E_RNA)
where:
Base-Base interactions energy: -649.150
where: short stacking energy: -292.400
Base-Backbone interact. energy: 2.921
local terms energy: -293.603238
where:
bonds (distance) C4'-P energy: -52.934
bonds (distance) P-C4' energy: -55.690
flat angles C4'-P-C4' energy: -69.537
flat angles P-C4'-P energy: -42.090
tors. eta vs tors. theta energy: -73.352
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -896.938769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.938769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.541526 (E_RNA)
where:
Base-Base interactions energy: -607.075
where: short stacking energy: -251.654
Base-Backbone interact. energy: 1.767
local terms energy: -292.233840
where:
bonds (distance) C4'-P energy: -65.438
bonds (distance) P-C4' energy: -64.484
flat angles C4'-P-C4' energy: -70.920
flat angles P-C4'-P energy: -37.190
tors. eta vs tors. theta energy: -54.201
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -861.707475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.707475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.920356 (E_RNA)
where:
Base-Base interactions energy: -588.350
where: short stacking energy: -247.204
Base-Backbone interact. energy: -1.600
local terms energy: -271.970512
where:
bonds (distance) C4'-P energy: -46.454
bonds (distance) P-C4' energy: -57.506
flat angles C4'-P-C4' energy: -67.689
flat angles P-C4'-P energy: -40.500
tors. eta vs tors. theta energy: -59.821
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -718.994128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.994128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.440947 (E_RNA)
where:
Base-Base interactions energy: -480.152
where: short stacking energy: -208.032
Base-Backbone interact. energy: 0.767
local terms energy: -240.056242
where:
bonds (distance) C4'-P energy: -62.651
bonds (distance) P-C4' energy: -61.617
flat angles C4'-P-C4' energy: -51.200
flat angles P-C4'-P energy: -30.236
tors. eta vs tors. theta energy: -34.352
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -727.094823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.094823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.343985 (E_RNA)
where:
Base-Base interactions energy: -505.244
where: short stacking energy: -226.006
Base-Backbone interact. energy: -2.227
local terms energy: -219.872746
where:
bonds (distance) C4'-P energy: -44.392
bonds (distance) P-C4' energy: -43.550
flat angles C4'-P-C4' energy: -57.455
flat angles P-C4'-P energy: -35.115
tors. eta vs tors. theta energy: -39.360
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -668.251793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.251793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.683599 (E_RNA)
where:
Base-Base interactions energy: -449.226
where: short stacking energy: -176.492
Base-Backbone interact. energy: -2.647
local terms energy: -216.810862
where:
bonds (distance) C4'-P energy: -44.800
bonds (distance) P-C4' energy: -53.061
flat angles C4'-P-C4' energy: -53.080
flat angles P-C4'-P energy: -38.478
tors. eta vs tors. theta energy: -27.391
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -667.993270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.993270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.109880 (E_RNA)
where:
Base-Base interactions energy: -454.483
where: short stacking energy: -192.688
Base-Backbone interact. energy: 0.045
local terms energy: -214.671786
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -55.583
flat angles C4'-P-C4' energy: -57.130
flat angles P-C4'-P energy: -30.252
tors. eta vs tors. theta energy: -43.531
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -1030.910946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.910946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.035632 (E_RNA)
where:
Base-Base interactions energy: -720.329
where: short stacking energy: -309.215
Base-Backbone interact. energy: -1.562
local terms energy: -309.144856
where:
bonds (distance) C4'-P energy: -59.843
bonds (distance) P-C4' energy: -54.893
flat angles C4'-P-C4' energy: -70.619
flat angles P-C4'-P energy: -45.605
tors. eta vs tors. theta energy: -78.184
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -1052.662504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.662504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.360053 (E_RNA)
where:
Base-Base interactions energy: -734.472
where: short stacking energy: -306.618
Base-Backbone interact. energy: -0.621
local terms energy: -318.266684
where:
bonds (distance) C4'-P energy: -67.201
bonds (distance) P-C4' energy: -63.517
flat angles C4'-P-C4' energy: -65.534
flat angles P-C4'-P energy: -41.572
tors. eta vs tors. theta energy: -80.442
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -1006.891683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.891683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.411744 (E_RNA)
where:
Base-Base interactions energy: -694.565
where: short stacking energy: -298.078
Base-Backbone interact. energy: -0.515
local terms energy: -314.331474
where:
bonds (distance) C4'-P energy: -58.514
bonds (distance) P-C4' energy: -65.732
flat angles C4'-P-C4' energy: -67.269
flat angles P-C4'-P energy: -44.393
tors. eta vs tors. theta energy: -78.424
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -929.872851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.872851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.448119 (E_RNA)
where:
Base-Base interactions energy: -639.035
where: short stacking energy: -258.218
Base-Backbone interact. energy: -2.270
local terms energy: -289.142570
where:
bonds (distance) C4'-P energy: -56.427
bonds (distance) P-C4' energy: -61.923
flat angles C4'-P-C4' energy: -69.520
flat angles P-C4'-P energy: -39.907
tors. eta vs tors. theta energy: -61.367
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -896.905444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.905444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.787397 (E_RNA)
where:
Base-Base interactions energy: -621.027
where: short stacking energy: -263.217
Base-Backbone interact. energy: -0.556
local terms energy: -276.204600
where:
bonds (distance) C4'-P energy: -53.302
bonds (distance) P-C4' energy: -58.850
flat angles C4'-P-C4' energy: -62.777
flat angles P-C4'-P energy: -37.798
tors. eta vs tors. theta energy: -63.478
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -878.018321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.018321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.314109 (E_RNA)
where:
Base-Base interactions energy: -614.557
where: short stacking energy: -257.805
Base-Backbone interact. energy: 1.938
local terms energy: -265.695311
where:
bonds (distance) C4'-P energy: -51.272
bonds (distance) P-C4' energy: -49.212
flat angles C4'-P-C4' energy: -61.466
flat angles P-C4'-P energy: -37.198
tors. eta vs tors. theta energy: -66.548
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -728.040424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.040424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.406869 (E_RNA)
where:
Base-Base interactions energy: -491.147
where: short stacking energy: -199.562
Base-Backbone interact. energy: 2.508
local terms energy: -239.768130
where:
bonds (distance) C4'-P energy: -55.475
bonds (distance) P-C4' energy: -49.712
flat angles C4'-P-C4' energy: -55.554
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -53.136
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -714.096689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.096689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.813044 (E_RNA)
where:
Base-Base interactions energy: -478.119
where: short stacking energy: -213.704
Base-Backbone interact. energy: 1.456
local terms energy: -238.149617
where:
bonds (distance) C4'-P energy: -49.296
bonds (distance) P-C4' energy: -49.401
flat angles C4'-P-C4' energy: -65.962
flat angles P-C4'-P energy: -39.131
tors. eta vs tors. theta energy: -34.359
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -661.341862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.341862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.053053 (E_RNA)
where:
Base-Base interactions energy: -439.409
where: short stacking energy: -186.702
Base-Backbone interact. energy: -1.634
local terms energy: -221.010524
where:
bonds (distance) C4'-P energy: -51.061
bonds (distance) P-C4' energy: -52.725
flat angles C4'-P-C4' energy: -48.699
flat angles P-C4'-P energy: -32.307
tors. eta vs tors. theta energy: -36.219
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -689.486071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.486071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.182722 (E_RNA)
where:
Base-Base interactions energy: -456.504
where: short stacking energy: -185.321
Base-Backbone interact. energy: -0.034
local terms energy: -233.644877
where:
bonds (distance) C4'-P energy: -55.180
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -51.355
flat angles P-C4'-P energy: -33.275
tors. eta vs tors. theta energy: -36.821
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -1060.317514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.317514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.626203 (E_RNA)
where:
Base-Base interactions energy: -749.522
where: short stacking energy: -319.923
Base-Backbone interact. energy: 2.739
local terms energy: -313.842781
where:
bonds (distance) C4'-P energy: -60.094
bonds (distance) P-C4' energy: -57.846
flat angles C4'-P-C4' energy: -67.358
flat angles P-C4'-P energy: -46.111
tors. eta vs tors. theta energy: -82.434
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -1012.526304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.526304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.022954 (E_RNA)
where:
Base-Base interactions energy: -699.645
where: short stacking energy: -268.281
Base-Backbone interact. energy: -1.583
local terms energy: -311.794937
where:
bonds (distance) C4'-P energy: -62.525
bonds (distance) P-C4' energy: -64.793
flat angles C4'-P-C4' energy: -71.641
flat angles P-C4'-P energy: -42.579
tors. eta vs tors. theta energy: -70.257
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -1015.622358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.622358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.080265 (E_RNA)
where:
Base-Base interactions energy: -702.698
where: short stacking energy: -306.587
Base-Backbone interact. energy: -1.431
local terms energy: -312.951144
where:
bonds (distance) C4'-P energy: -58.279
bonds (distance) P-C4' energy: -62.697
flat angles C4'-P-C4' energy: -73.063
flat angles P-C4'-P energy: -39.056
tors. eta vs tors. theta energy: -79.856
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -971.615577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.615577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.924912 (E_RNA)
where:
Base-Base interactions energy: -660.303
where: short stacking energy: -285.181
Base-Backbone interact. energy: -2.548
local terms energy: -309.073461
where:
bonds (distance) C4'-P energy: -57.832
bonds (distance) P-C4' energy: -61.391
flat angles C4'-P-C4' energy: -71.010
flat angles P-C4'-P energy: -43.764
tors. eta vs tors. theta energy: -75.077
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -933.408636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.408636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.645583 (E_RNA)
where:
Base-Base interactions energy: -633.940
where: short stacking energy: -257.359
Base-Backbone interact. energy: -1.833
local terms energy: -297.872863
where:
bonds (distance) C4'-P energy: -56.054
bonds (distance) P-C4' energy: -60.878
flat angles C4'-P-C4' energy: -66.460
flat angles P-C4'-P energy: -39.027
tors. eta vs tors. theta energy: -75.456
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -862.077401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.077401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.626149 (E_RNA)
where:
Base-Base interactions energy: -600.028
where: short stacking energy: -248.499
Base-Backbone interact. energy: -0.837
local terms energy: -262.760893
where:
bonds (distance) C4'-P energy: -55.254
bonds (distance) P-C4' energy: -59.636
flat angles C4'-P-C4' energy: -58.755
flat angles P-C4'-P energy: -36.971
tors. eta vs tors. theta energy: -52.145
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -744.688600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.688600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.823337 (E_RNA)
where:
Base-Base interactions energy: -500.591
where: short stacking energy: -207.868
Base-Backbone interact. energy: -3.640
local terms energy: -240.592148
where:
bonds (distance) C4'-P energy: -61.126
bonds (distance) P-C4' energy: -51.683
flat angles C4'-P-C4' energy: -58.447
flat angles P-C4'-P energy: -33.679
tors. eta vs tors. theta energy: -35.657
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -718.131333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.131333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.518659 (E_RNA)
where:
Base-Base interactions energy: -474.254
where: short stacking energy: -209.305
Base-Backbone interact. energy: -0.459
local terms energy: -243.805281
where:
bonds (distance) C4'-P energy: -49.878
bonds (distance) P-C4' energy: -53.573
flat angles C4'-P-C4' energy: -61.273
flat angles P-C4'-P energy: -33.802
tors. eta vs tors. theta energy: -45.280
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -675.868789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.868789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.700450 (E_RNA)
where:
Base-Base interactions energy: -458.688
where: short stacking energy: -180.418
Base-Backbone interact. energy: -0.340
local terms energy: -217.672601
where:
bonds (distance) C4'-P energy: -56.809
bonds (distance) P-C4' energy: -57.409
flat angles C4'-P-C4' energy: -47.499
flat angles P-C4'-P energy: -29.897
tors. eta vs tors. theta energy: -26.057
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -707.130599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.130599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.515772 (E_RNA)
where:
Base-Base interactions energy: -472.429
where: short stacking energy: -196.046
Base-Backbone interact. energy: 0.994
local terms energy: -236.081253
where:
bonds (distance) C4'-P energy: -58.795
bonds (distance) P-C4' energy: -50.558
flat angles C4'-P-C4' energy: -61.793
flat angles P-C4'-P energy: -30.065
tors. eta vs tors. theta energy: -34.871
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -1067.349425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.349425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.458697 (E_RNA)
where:
Base-Base interactions energy: -728.859
where: short stacking energy: -297.437
Base-Backbone interact. energy: -1.947
local terms energy: -336.652714
where:
bonds (distance) C4'-P energy: -71.646
bonds (distance) P-C4' energy: -57.957
flat angles C4'-P-C4' energy: -78.737
flat angles P-C4'-P energy: -50.109
tors. eta vs tors. theta energy: -78.203
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -1037.284574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.284574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.620412 (E_RNA)
where:
Base-Base interactions energy: -710.228
where: short stacking energy: -297.007
Base-Backbone interact. energy: -0.436
local terms energy: -326.956580
where:
bonds (distance) C4'-P energy: -62.772
bonds (distance) P-C4' energy: -59.475
flat angles C4'-P-C4' energy: -74.644
flat angles P-C4'-P energy: -46.720
tors. eta vs tors. theta energy: -83.345
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -1017.460432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.460432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.942003 (E_RNA)
where:
Base-Base interactions energy: -699.155
where: short stacking energy: -307.007
Base-Backbone interact. energy: 1.908
local terms energy: -320.695514
where:
bonds (distance) C4'-P energy: -60.080
bonds (distance) P-C4' energy: -64.108
flat angles C4'-P-C4' energy: -62.620
flat angles P-C4'-P energy: -47.507
tors. eta vs tors. theta energy: -86.380
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -978.297708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.297708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.579685 (E_RNA)
where:
Base-Base interactions energy: -672.423
where: short stacking energy: -305.297
Base-Backbone interact. energy: -0.249
local terms energy: -305.907217
where:
bonds (distance) C4'-P energy: -53.835
bonds (distance) P-C4' energy: -63.187
flat angles C4'-P-C4' energy: -69.570
flat angles P-C4'-P energy: -43.623
tors. eta vs tors. theta energy: -75.692
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -873.760438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.760438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.804513 (E_RNA)
where:
Base-Base interactions energy: -612.022
where: short stacking energy: -256.480
Base-Backbone interact. energy: 0.238
local terms energy: -266.020753
where:
bonds (distance) C4'-P energy: -57.515
bonds (distance) P-C4' energy: -63.723
flat angles C4'-P-C4' energy: -54.819
flat angles P-C4'-P energy: -35.749
tors. eta vs tors. theta energy: -54.215
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: 6, replica: 2
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -855.643675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.643675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.950313 (E_RNA)
where:
Base-Base interactions energy: -578.564
where: short stacking energy: -246.808
Base-Backbone interact. energy: -1.111
local terms energy: -276.275410
where:
bonds (distance) C4'-P energy: -59.284
bonds (distance) P-C4' energy: -57.367
flat angles C4'-P-C4' energy: -70.324
flat angles P-C4'-P energy: -40.070
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -815.958028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.958028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.093572 (E_RNA)
where:
Base-Base interactions energy: -565.511
where: short stacking energy: -240.900
Base-Backbone interact. energy: 0.073
local terms energy: -250.655870
where:
bonds (distance) C4'-P energy: -58.637
bonds (distance) P-C4' energy: -50.500
flat angles C4'-P-C4' energy: -55.345
flat angles P-C4'-P energy: -40.942
tors. eta vs tors. theta energy: -45.231
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -734.071804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.071804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.555015 (E_RNA)
where:
Base-Base interactions energy: -486.974
where: short stacking energy: -216.646
Base-Backbone interact. energy: -1.359
local terms energy: -246.221993
where:
bonds (distance) C4'-P energy: -38.107
bonds (distance) P-C4' energy: -58.515
flat angles C4'-P-C4' energy: -55.863
flat angles P-C4'-P energy: -43.978
tors. eta vs tors. theta energy: -49.759
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -678.963806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.963806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.317679 (E_RNA)
where:
Base-Base interactions energy: -479.927
where: short stacking energy: -198.505
Base-Backbone interact. energy: 1.219
local terms energy: -200.609954
where:
bonds (distance) C4'-P energy: -36.725
bonds (distance) P-C4' energy: -46.480
flat angles C4'-P-C4' energy: -49.796
flat angles P-C4'-P energy: -29.783
tors. eta vs tors. theta energy: -37.826
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -687.594183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.594183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.023051 (E_RNA)
where:
Base-Base interactions energy: -467.197
where: short stacking energy: -176.994
Base-Backbone interact. energy: -2.292
local terms energy: -218.533931
where:
bonds (distance) C4'-P energy: -50.603
bonds (distance) P-C4' energy: -44.697
flat angles C4'-P-C4' energy: -54.603
flat angles P-C4'-P energy: -36.387
tors. eta vs tors. theta energy: -32.244
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
out arg RESULTS//1/test-704c0734_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE